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CHIKV_MacB-x1739.cif
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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LG1 LG1 'unknown ' . 21 12 .
LG2 LG2 'unknown ' . 16 10 .
LIG LIG 'unknown ' . 12 6 .
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LG1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LG1 C C CH3 0.000 3.382 3.584 2.273
LG1 H1 H HCH3 0.000 3.834 3.973 1.362
LG1 H2 H HCH3 0.000 4.054 2.820 2.661
LG1 H3 H HCH3 0.000 3.338 4.402 2.990
LG1 C1 C CR5 0.000 2.006 3.044 2.003
LG1 C3 C CR5 0.000 0.847 3.749 1.682
LG1 N1 N NR15 0.000 -0.130 2.826 1.534
LG1 H H HNR5 0.000 -1.107 2.969 1.300
LG1 N N NRD5 0.000 0.316 1.556 1.738
LG1 C2 C CR15 0.000 1.608 1.697 2.021
LG1 H4 H HCR 0.000 2.245 0.840 2.235
LG1 C4 C CR6 0.000 0.586 5.191 1.507
LG1 C8 C CR16 0.000 1.019 6.113 2.448
LG1 H8 H HCR 0.000 1.563 5.829 3.348
LG1 C7 C CR16 0.000 0.752 7.452 2.240
LG1 H7 H HCR 0.000 1.070 8.214 2.949
LG1 N2 N NRD6 0.000 0.094 7.920 1.175
LG1 C6 C CR16 0.000 -0.317 7.020 0.276
LG1 H6 H HCR 0.000 -0.849 7.434 -0.579
LG1 C5 C CR16 0.000 -0.098 5.662 0.396
LG1 H5 H HCR 0.000 -0.461 4.984 -0.376
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LG1 C n/a C1 START
LG1 H1 C . .
LG1 H2 C . .
LG1 H3 C . .
LG1 C1 C C3 .
LG1 C3 C1 C4 .
LG1 N1 C3 N .
LG1 H N1 . .
LG1 N N1 C2 .
LG1 C2 N H4 .
LG1 H4 C2 . .
LG1 C4 C3 C8 .
LG1 C8 C4 C7 .
LG1 H8 C8 . .
LG1 C7 C8 N2 .
LG1 H7 C7 . .
LG1 N2 C7 C6 .
LG1 C6 N2 C5 .
LG1 H6 C6 . .
LG1 C5 C6 H5 .
LG1 H5 C5 . END
LG1 C1 C2 . ADD
LG1 C4 C5 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LG1 C1 C single 1.502 0.018
LG1 C1 C2 aromatic 1.402 0.014
LG1 C2 N aromatic 1.329 0.010
LG1 N N1 aromatic 1.365 0.015
LG1 H N1 single 1.015 0.020
LG1 N1 C3 aromatic 1.353 0.009
LG1 C3 C1 aromatic 1.391 0.022
LG1 C4 C3 aromatic 1.476 0.011
LG1 C4 C5 aromatic 1.391 0.014
LG1 C5 C6 aromatic 1.381 0.011
LG1 C6 N2 aromatic 1.334 0.011
LG1 N2 C7 aromatic 1.334 0.011
LG1 C7 C8 aromatic 1.381 0.011
LG1 C8 C4 aromatic 1.391 0.014
LG1 H1 C single 1.089 0.020
LG1 H2 C single 1.089 0.020
LG1 H3 C single 1.089 0.020
LG1 H4 C2 single 1.089 0.020
LG1 H5 C5 single 1.089 0.020
LG1 H6 C6 single 1.089 0.020
LG1 H7 C7 single 1.089 0.020
LG1 H8 C8 single 1.089 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LG1 H1 C H2 107.0 3.0
LG1 H1 C H3 107.4 3.0
LG1 H2 C H3 108.5 3.0
LG1 H1 C C1 111.0 3.0
LG1 H2 C C1 112.2 3.0
LG1 H3 C C1 110.6 3.0
LG1 C C1 C3 128.4 1.1
LG1 C C1 C2 126.9 3.0
LG1 C3 C1 C2 104.5 0.7
LG1 C1 C3 N1 106.3 0.6
LG1 C1 C3 C4 131.5 1.5
LG1 N1 C3 C4 121.5 1.3
LG1 C3 N1 H 128.6 3.0
LG1 C3 N1 N 112.7 0.5
LG1 H N1 N 118.8 3.0
LG1 N1 N C2 105.2 1.6
LG1 N C2 H4 121.8 3.0
LG1 N C2 C1 111.9 0.9
LG1 H4 C2 C1 126.3 3.0
LG1 C3 C4 C8 120.7 0.9
LG1 C3 C4 C5 120.7 0.9
LG1 C8 C4 C5 118.7 0.9
LG1 C4 C8 H8 122.9 3.0
LG1 C4 C8 C7 119.0 0.6
LG1 H8 C8 C7 118.4 3.0
LG1 C8 C7 H7 121.5 3.0
LG1 C8 C7 N2 123.8 0.9
LG1 H7 C7 N2 114.7 3.0
LG1 C7 N2 C6 116.6 1.1
LG1 N2 C6 H6 115.0 3.0
LG1 N2 C6 C5 123.8 0.9
LG1 H6 C6 C5 121.3 3.0
LG1 C6 C5 H5 119.9 3.0
LG1 C6 C5 C4 119.0 0.6
LG1 H5 C5 C4 121.4 3.0
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LG1 other-001 H1 C C1 C3 0.0 1000000.0 10
LG1 CONST_ring5A-5 C2 C1 C3 N1 0.0 1000000.0 0
LG1 CONST_ring5A-4 C3 C1 C2 N 0.0 1000000.0 0
LG1 CONST_ring5A-1 C1 C3 N1 N 0.0 1000000.0 0
LG1 qmf-01 C1 C3 C4 C8 180.0 1000000.0 2
LG1 CONST_ring5A-2 C3 N1 N C2 0.0 1000000.0 0
LG1 CONST_ring5A-3 N1 N C2 C1 0.0 1000000.0 0
LG1 CONST_ring6A-6 C5 C4 C8 C7 0.0 1000000.0 0
LG1 CONST_ring6A-5 C8 C4 C5 C6 0.0 1000000.0 0
LG1 CONST_ring6A-1 C4 C8 C7 N2 0.0 1000000.0 0
LG1 CONST_ring6A-2 C8 C7 N2 C6 0.0 1000000.0 0
LG1 CONST_ring6A-3 C7 N2 C6 C5 0.0 1000000.0 0
LG1 CONST_ring6A-4 N2 C6 C5 C4 0.0 1000000.0 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LG1 csd-C3 C3 0.020
LG1 csd-C3 C1 0.020
LG1 csd-C3 N1 0.020
LG1 csd-C3 C4 0.020
LG1 csd-C4 C4 0.020
LG1 csd-C4 C3 0.020
LG1 csd-C4 C8 0.020
LG1 csd-C4 C5 0.020
LG1 qm-C1 C1 0.020
LG1 qm-C1 C 0.020
LG1 qm-C1 C3 0.020
LG1 qm-C1 C2 0.020
LG1 qm-C2 C2 0.020
LG1 qm-C2 C1 0.020
LG1 qm-C2 N 0.020
LG1 qm-C2 H4 0.020
LG1 qm-C5 C5 0.020
LG1 qm-C5 C4 0.020
LG1 qm-C5 C6 0.020
LG1 qm-C5 H5 0.020
LG1 qm-C6 C6 0.020
LG1 qm-C6 N2 0.020
LG1 qm-C6 C5 0.020
LG1 qm-C6 H6 0.020
LG1 qm-C7 C7 0.020
LG1 qm-C7 C8 0.020
LG1 qm-C7 N2 0.020
LG1 qm-C7 H7 0.020
LG1 qm-C8 C8 0.020
LG1 qm-C8 C4 0.020
LG1 qm-C8 C7 0.020
LG1 qm-C8 H8 0.020
LG1 qm-N1 N1 0.020
LG1 qm-N1 C3 0.020
LG1 qm-N1 N 0.020
LG1 qm-N1 H 0.020
LG1 ring5A-1 C1 0.020
LG1 ring5A-1 C3 0.020
LG1 ring5A-1 N1 0.020
LG1 ring5A-1 N 0.020
LG1 ring5A-2 C3 0.020
LG1 ring5A-2 N1 0.020
LG1 ring5A-2 N 0.020
LG1 ring5A-2 C2 0.020
LG1 ring5A-3 N1 0.020
LG1 ring5A-3 N 0.020
LG1 ring5A-3 C2 0.020
LG1 ring5A-3 C1 0.020
LG1 ring5A-4 N 0.020
LG1 ring5A-4 C2 0.020
LG1 ring5A-4 C1 0.020
LG1 ring5A-4 C3 0.020
LG1 ring5A-5 C2 0.020
LG1 ring5A-5 C1 0.020
LG1 ring5A-5 C3 0.020
LG1 ring5A-5 N1 0.020
LG1 ring6A-1 C4 0.020
LG1 ring6A-1 C8 0.020
LG1 ring6A-1 C7 0.020
LG1 ring6A-1 N2 0.020
LG1 ring6A-2 C8 0.020
LG1 ring6A-2 C7 0.020
LG1 ring6A-2 N2 0.020
LG1 ring6A-2 C6 0.020
LG1 ring6A-3 C7 0.020
LG1 ring6A-3 N2 0.020
LG1 ring6A-3 C6 0.020
LG1 ring6A-3 C5 0.020
LG1 ring6A-4 N2 0.020
LG1 ring6A-4 C6 0.020
LG1 ring6A-4 C5 0.020
LG1 ring6A-4 C4 0.020
LG1 ring6A-5 C6 0.020
LG1 ring6A-5 C5 0.020
LG1 ring6A-5 C4 0.020
LG1 ring6A-5 C8 0.020
LG1 ring6A-6 C5 0.020
LG1 ring6A-6 C4 0.020
LG1 ring6A-6 C8 0.020
LG1 ring6A-6 C7 0.020
data_comp_LG2
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LG2 N N NH2 0.000 1.949 1.335 1.882
LG2 H H HNH2 0.000 2.056 0.389 2.233
LG2 H1 H HNH2 0.000 2.687 2.002 2.084
LG2 C C CR5 0.000 0.860 1.659 1.181
LG2 N3 N NR56 0.000 0.652 2.936 0.673
LG2 C1 C CR56 0.000 -0.577 2.839 0.024
LG2 N2 N NRD5 0.000 -1.068 1.613 0.131
LG2 N1 N NRD5 0.000 -0.153 0.862 0.867
LG2 C5 C CR16 0.000 1.371 4.115 0.707
LG2 H5 H HCR 0.000 2.323 4.106 1.235
LG2 C4 C CR16 0.000 0.876 5.212 0.096
LG2 H4 H HCR 0.000 1.430 6.149 0.113
LG2 C3 C CR16 0.000 -0.366 5.151 -0.571
LG2 H3 H HCR 0.000 -0.742 6.051 -1.056
LG2 C2 C CR16 0.000 -1.084 3.995 -0.612
LG2 H2 H HCR 0.000 -2.045 3.920 -1.119
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LG2 N n/a C START
LG2 H N . .
LG2 H1 N . .
LG2 C N N3 .
LG2 N3 C C5 .
LG2 C1 N3 N2 .
LG2 N2 C1 N1 .
LG2 N1 N2 . .
LG2 C5 N3 C4 .
LG2 H5 C5 . .
LG2 C4 C5 C3 .
LG2 H4 C4 . .
LG2 C3 C4 C2 .
LG2 H3 C3 . .
LG2 C2 C3 H2 .
LG2 H2 C2 . END
LG2 C N1 . ADD
LG2 C1 C2 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LG2 C N single 1.335 0.015
LG2 C N1 double 1.327 0.009
LG2 N1 N2 single 1.395 0.017
LG2 N2 C1 double 1.323 0.013
LG2 C1 C2 single 1.414 0.015
LG2 C2 C3 double 1.363 0.017
LG2 C3 C4 single 1.412 0.019
LG2 C4 C5 double 1.349 0.011
LG2 C5 N3 single 1.380 0.011
LG2 N3 C single 1.392 0.020
LG2 C1 N3 single 1.391 0.011
LG2 H N single 1.015 0.020
LG2 H1 N single 1.015 0.020
LG2 H2 C2 single 1.089 0.020
LG2 H3 C3 single 1.089 0.020
LG2 H4 C4 single 1.089 0.020
LG2 H5 C5 single 1.089 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LG2 H N H1 117.000 3.000
LG2 H N C 118.800 3.000
LG2 H1 N C 121.300 3.000
LG2 N C N3 122.400 1.400
LG2 N C N1 127.000 1.100
LG2 N3 C N1 110.800 0.900
LG2 C N3 C1 103.800 3.000
LG2 C N3 C5 134.200 3.000
LG2 C1 N3 C5 122.000 1.000
LG2 N3 C1 N2 110.600 3.000
LG2 N3 C1 C2 118.300 0.900
LG2 N2 C1 C2 132.600 2.100
LG2 C1 N2 N1 107.100 0.900
LG2 N2 N1 C 107.700 0.800
LG2 N3 C5 H5 117.500 3.000
LG2 N3 C5 C4 119.300 1.100
LG2 H5 C5 C4 123.200 3.000
LG2 C5 C4 H4 120.400 3.000
LG2 C5 C4 C3 120.100 1.100
LG2 H4 C4 C3 119.500 3.000
LG2 C4 C3 H3 118.600 3.000
LG2 C4 C3 C2 121.100 0.900
LG2 H3 C3 C2 120.400 3.000
LG2 C3 C2 H2 122.500 3.000
LG2 C3 C2 C1 119.700 1.300
LG2 H2 C2 C1 118.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LG2 qmf-01 H N C N3 180.000 1000000.000 2
LG2 CONST_ring5A-5 N1 C N3 C1 0.000 0.000 0
LG2 CONST_ring5A-4 N3 C N1 N2 0.000 0.000 0
LG2 CONST_ring6A-6 C5 N3 C1 C2 0.000 0.000 0
LG2 CONST_ring6A-5 C1 N3 C5 C4 0.000 0.000 0
LG2 CONST_ring5A-2 N3 C1 N2 N1 0.000 0.000 0
LG2 CONST_ring6A-1 N3 C1 C2 C3 0.000 0.000 0
LG2 CONST_ring5A-3 C1 N2 N1 C 0.000 0.000 0
LG2 CONST_ring6A-4 N3 C5 C4 C3 0.000 0.000 0
LG2 CONST_ring6A-3 C5 C4 C3 C2 0.000 0.000 0
LG2 CONST_ring6A-2 C4 C3 C2 C1 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LG2 csd-C C 0.020
LG2 csd-C N 0.020
LG2 csd-C N3 0.020
LG2 csd-C N1 0.020
LG2 qm-C1 C1 0.020
LG2 qm-C1 N3 0.020
LG2 qm-C1 N2 0.020
LG2 qm-C1 C2 0.020
LG2 qm-C2 C2 0.020
LG2 qm-C2 C1 0.020
LG2 qm-C2 C3 0.020
LG2 qm-C2 H2 0.020
LG2 qm-C3 C3 0.020
LG2 qm-C3 C4 0.020
LG2 qm-C3 C2 0.020
LG2 qm-C3 H3 0.020
LG2 qm-C4 C4 0.020
LG2 qm-C4 C5 0.020
LG2 qm-C4 C3 0.020
LG2 qm-C4 H4 0.020
LG2 qm-C5 C5 0.020
LG2 qm-C5 N3 0.020
LG2 qm-C5 C4 0.020
LG2 qm-C5 H5 0.020
LG2 qm-N N 0.020
LG2 qm-N C 0.020
LG2 qm-N H 0.020
LG2 qm-N H1 0.020
LG2 qm-N3 N3 0.020
LG2 qm-N3 C 0.020
LG2 qm-N3 C1 0.020
LG2 qm-N3 C5 0.020
LG2 qmf-01 H 0.020
LG2 qmf-01 N 0.020
LG2 qmf-01 C 0.020
LG2 qmf-01 N3 0.020
LG2 ring5A-1 C 0.020
LG2 ring5A-1 N3 0.020
LG2 ring5A-1 C1 0.020
LG2 ring5A-1 N2 0.020
LG2 ring5A-2 N3 0.020
LG2 ring5A-2 C1 0.020
LG2 ring5A-2 N2 0.020
LG2 ring5A-2 N1 0.020
LG2 ring5A-3 C1 0.020
LG2 ring5A-3 N2 0.020
LG2 ring5A-3 N1 0.020
LG2 ring5A-3 C 0.020
LG2 ring5A-4 N2 0.020
LG2 ring5A-4 N1 0.020
LG2 ring5A-4 C 0.020
LG2 ring5A-4 N3 0.020
LG2 ring5A-5 N1 0.020
LG2 ring5A-5 C 0.020
LG2 ring5A-5 N3 0.020
LG2 ring5A-5 C1 0.020
LG2 ring6A-1 N3 0.020
LG2 ring6A-1 C1 0.020
LG2 ring6A-1 C2 0.020
LG2 ring6A-1 C3 0.020
LG2 ring6A-2 C1 0.020
LG2 ring6A-2 C2 0.020
LG2 ring6A-2 C3 0.020
LG2 ring6A-2 C4 0.020
LG2 ring6A-3 C2 0.020
LG2 ring6A-3 C3 0.020
LG2 ring6A-3 C4 0.020
LG2 ring6A-3 C5 0.020
LG2 ring6A-4 C3 0.020
LG2 ring6A-4 C4 0.020
LG2 ring6A-4 C5 0.020
LG2 ring6A-4 N3 0.020
LG2 ring6A-5 C4 0.020
LG2 ring6A-5 C5 0.020
LG2 ring6A-5 N3 0.020
LG2 ring6A-5 C1 0.020
LG2 ring6A-6 C5 0.020
LG2 ring6A-6 N3 0.020
LG2 ring6A-6 C1 0.020
LG2 ring6A-6 C2 0.020
#
data_comp_LIG
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LIG O O O 0.000 2.562 -0.479 -1.997
LIG C C C 0.000 2.856 0.046 -0.926
LIG N1 N NH1 0.000 4.085 0.112 -0.405
LIG H5 H H 0.000 4.920 -0.267 -0.841
LIG C2 C CH2 0.000 4.112 0.799 0.881
LIG H3 H H 0.000 4.507 0.166 1.675
LIG H4 H H 0.000 4.769 1.666 0.858
LIG C1 C CH2 0.000 2.648 1.170 1.099
LIG H1 H H 0.000 2.233 0.738 2.008
LIG H2 H H 0.000 2.500 2.244 1.205
LIG N N NH1 0.000 1.996 0.643 -0.093
LIG H H H 0.000 0.998 0.729 -0.255
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LIG O n/a C START
LIG C O N .
LIG N1 C2 H5 .
LIG H5 N1 . END
LIG C2 C1 N1 .
LIG H3 C2 . .
LIG H4 C2 . .
LIG C1 N C2 .
LIG H1 C1 . .
LIG H2 C1 . .
LIG N C C1 .
LIG H N . .
LIG C N1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LIG C O double 1.229 0.013
LIG C N single 1.338 0.014
LIG N C1 single 1.457 0.013
LIG C1 C2 single 1.525 0.016
LIG C2 N1 single 1.457 0.013
LIG N1 C single 1.338 0.014
LIG H N single 1.015 0.020
LIG H1 C1 single 1.089 0.020
LIG H2 C1 single 1.089 0.020
LIG H3 C2 single 1.089 0.020
LIG H4 C2 single 1.089 0.020
LIG H5 N1 single 1.015 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LIG O C N1 125.700 1.000
LIG O C N 125.700 1.000
LIG N1 C N 109.000 1.200
LIG C N1 H5 124.700 3.000
LIG C N1 C2 112.100 1.200
LIG H5 N1 C2 122.600 3.000
LIG N1 C2 H3 112.200 3.000
LIG N1 C2 H4 111.700 3.000
LIG N1 C2 C1 102.400 1.100
LIG H3 C2 H4 105.100 3.000
LIG H3 C2 C1 112.700 3.000
LIG H4 C2 C1 112.900 3.000
LIG C2 C1 H1 112.900 3.000
LIG C2 C1 H2 112.700 3.000
LIG C2 C1 N 102.400 1.100
LIG H1 C1 H2 105.100 3.000
LIG H1 C1 N 111.700 3.000
LIG H2 C1 N 112.100 3.000
LIG C1 N H 122.600 3.000
LIG C1 N C 112.100 1.200
LIG H N C 124.700 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LIG qmf-01 N C N1 C2 180.000 1000000.000 2
LIG qmf-02 N1 C N C1 180.000 1000000.000 2
LIG other-001 C N1 C2 C1 0.000 1000000.000 10
LIG other-002 N1 C2 C1 N 0.000 1000000.000 10
LIG other-003 C2 C1 N C 0.000 1000000.000 10
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LIG csd-C C 0.020
LIG csd-C O 0.020
LIG csd-C N1 0.020
LIG csd-C N 0.020
LIG qm-N N 0.020
LIG qm-N C 0.020
LIG qm-N C1 0.020
LIG qm-N H 0.020
LIG qm-N1 N1 0.020
LIG qm-N1 C 0.020
LIG qm-N1 C2 0.020
LIG qm-N1 H5 0.020
LIG qmf-01 N 0.020
LIG qmf-01 C 0.020
LIG qmf-01 N1 0.020
LIG qmf-01 C2 0.020
LIG qmf-02 N1 0.020
LIG qmf-02 C 0.020
LIG qmf-02 N 0.020
LIG qmf-02 C1 0.020
# ------------------------------------------------------
# ------------------------------------------------------