# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:40:25 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-(2,2'-bithiophen-5-yl)methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1sc(cc1)c2sccc2
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 492  492  1-(2,2'-bithiophen-5-yl)methanamine  ligand  21  12  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_492
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 492  N18   N  NH2   0  -0.797  -4.1750  -0.8310  -0.8477
 492  C17   C  CH2   0  -0.340  -3.9227   0.1635   0.1784
 492  C8    C  CR5   0  -0.153  -2.4692   0.5029   0.2241
 492  S7    S  S2    0   0.223  -1.3176  -0.6985  -0.2227
 492  C6    C  CR5   0  -0.184   0.0117   0.3440   0.1536
 492  C10   C  CR15  0  -0.233  -0.4362   1.5645   0.5805
 492  C9    C  CR15  0  -0.212  -1.8520   1.6529   0.6143
 492  C1    C  CR5   0  -0.177   1.3743  -0.1101  -0.0184
 492  S2    S  S2    0   0.215   2.6624   1.0242  -0.2243
 492  C3    C  CR15  0  -0.470   3.8323  -0.2239  -0.3312
 492  C4    C  CR15  0  -0.170   3.2603  -1.4548  -0.2307
 492  C5    C  CR15  0  -0.249   1.8544  -1.3925  -0.0489
 492  HN18  H  HNH2  0   0.361  -5.1104  -1.2011  -0.7443
 492  HN1A  H  HNH2  0   0.351  -4.1369  -0.4003  -1.7628
 492  H17   H  HCH2  0   0.229  -4.4944   1.0938   0.0701
 492  H17A  H  HCH2  0   0.254  -4.2177  -0.2647   1.1403
 492  H10   H  HCR5  0   0.262   0.2202   2.3741   0.8709
 492  H9    H  HCR5  0   0.261  -2.3902   2.5364   0.9293
 492  H3    H  HCR5  0   0.298   4.8753   0.0183  -0.4640
 492  H4    H  HCR5  0   0.269   3.8209  -2.3773  -0.2768
 492  H5    H  HCR5  0   0.265   1.2264  -2.2643   0.0754

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
_chem_comp_bond.value_dist_neutron
 492  C17  N18   single    1.451  0.020  1.451
 492  N18  HN18  single    0.890  0.020  1.040
 492  N18  HN1A  single    0.890  0.020  1.040
 492  C8   C17   single    1.493  0.020  1.493
 492  C17  H17   single    0.970  0.020  1.090
 492  C17  H17A  single    0.970  0.020  1.090
 492  C9   C8    aromatic  1.362  0.020  1.362
 492  C8   S7    aromatic  1.723  0.020  1.723
 492  C6   S7    aromatic  1.731  0.020  1.731
 492  C10  C6    aromatic  1.368  0.020  1.368
 492  C6   C1    single    1.447  0.020  1.447
 492  C10  C9    aromatic  1.419  0.020  1.419
 492  C10  H10   single    0.930  0.020  1.080
 492  C9   H9    single    0.930  0.020  1.080
 492  S2   C1    aromatic  1.729  0.020  1.729
 492  C1   C5    aromatic  1.370  0.020  1.370
 492  S2   C3    aromatic  1.714  0.020  1.714
 492  C3   C4    aromatic  1.361  0.020  1.361
 492  C3   H3    single    0.930  0.020  1.080
 492  C4   C5    aromatic  1.419  0.020  1.419
 492  C4   H4    single    0.930  0.020  1.080
 492  C5   H5    single    0.930  0.020  1.080

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
 492  HN1A  N18  HN18  106.44  3.000
 492  HN1A  N18  C17   109.95  3.000
 492  HN18  N18  C17   109.84  3.000
 492  H17A  C17  H17   106.16  3.000
 492  H17A  C17  C8    108.94  3.000
 492  H17   C17  C8    108.51  3.000
 492  H17A  C17  N18   107.86  3.000
 492  H17   C17  N18   114.88  3.000
 492  C8    C17  N18   110.28  3.000
 492  C9    C8   S7    111.11  3.000
 492  S7    C8   C17   118.95  3.000
 492  C9    C8   C17   129.91  3.000
 492  C6    S7   C8     92.12  3.000
 492  C1    C6   C10   128.71  3.000
 492  C1    C6   S7    120.57  3.000
 492  C10   C6   S7    110.71  3.000
 492  H10   C10  C9    123.52  3.000
 492  H10   C10  C6    123.54  3.000
 492  C9    C10  C6    112.93  3.000
 492  H9    C9   C10   123.67  3.000
 492  H9    C9   C8    123.21  3.000
 492  C10   C9   C8    113.11  3.000
 492  C5    C1   S2    110.52  3.000
 492  C5    C1   C6    128.81  3.000
 492  S2    C1   C6    120.67  3.000
 492  C3    S2   C1     92.19  3.000
 492  H3    C3   C4    128.20  3.000
 492  H3    C3   S2    120.27  3.000
 492  C4    C3   S2    111.53  3.000
 492  H4    C4   C5    123.85  3.000
 492  H4    C4   C3    123.43  3.000
 492  C5    C4   C3    112.72  3.000
 492  H5    C5   C4    123.68  3.000
 492  H5    C5   C1    123.27  3.000
 492  C4    C5   C1    113.04  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
 492  CONST_01  C6    C10  C9   C8     0.00   0.0  0
 492  CONST_02  C10   C6   S7   C8     0.00   0.0  0
 492  CONST_03  C1    C6   S7   C8   180.00   0.0  0
 492  CONST_04  C10   C9   C8   S7     0.00   0.0  0
 492  CONST_05  C9    C10  C6   S7     0.00   0.0  0
 492  CONST_08  C9    C8   S7   C6     0.00   0.0  0
 492  CONST_09  C3    S2   C1   C6   180.00   0.0  0
 492  CONST_10  C4    C5   C1   C6   180.00   0.0  0
 492  CONST_13  C1    C6   C10  C9   180.00   0.0  0
 492  CONST_14  C4    C3   S2   C1     0.00   0.0  0
 492  CONST_15  C3    C4   C5   C1     0.00   0.0  0
 492  CONST_16  C4    C5   C1   S2     0.00   0.0  0
 492  CONST_17  C5    C4   C3   S2     0.00   0.0  0
 492  CONST_18  C5    C1   S2   C3     0.00   0.0  0
 492  CONST_19  C10   C9   C8   C17  180.00   0.0  0
 492  CONST_20  C6    S7   C8   C17  180.00   0.0  0
 492  CONST_21  H10   C10  C9   C8   180.00   0.0  0
 492  CONST_22  H9    C9   C8   S7   180.00   0.0  0
 492  CONST_23  H5    C5   C1   C6     0.00   0.0  0
 492  CONST_24  H3    C3   S2   C1   180.00   0.0  0
 492  CONST_25  H4    C4   C5   C1   180.00   0.0  0
 492  Var_01    C9    C8   C17  N18  152.39  30.0  2
 492  Var_02    HN18  N18  C17  C8   167.91  30.0  3

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
 492  plan-1  C17  0.020
 492  plan-1  C8   0.020
 492  plan-1  S7   0.020
 492  plan-1  C6   0.020
 492  plan-1  C10  0.020
 492  plan-1  C9   0.020
 492  plan-1  C1   0.020
 492  plan-1  H10  0.020
 492  plan-1  H9   0.020
 492  plan-2  C6   0.020
 492  plan-2  C1   0.020
 492  plan-2  S2   0.020
 492  plan-2  C3   0.020
 492  plan-2  C4   0.020
 492  plan-2  C5   0.020
 492  plan-2  H3   0.020
 492  plan-2  H4   0.020
 492  plan-2  H5   0.020

