# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:10:46 2022
#   Inital geometry file: a 39 line input string
#   Ligand name: 1-thiophen-3-ylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cscc1
#
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
 BVC  BVC  1-thiophen-3-ylmethanamine  ligand  14  7  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BVC
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
 BVC  C1    C  CR15  0  -0.460   1.4207   1.1174   0.1426
 BVC  S2    S  S2    0   0.200   1.9101  -0.5218   0.0320
 BVC  C3    C  CR15  0  -0.527   0.3072  -1.0347  -0.2964
 BVC  C4    C  CR5   0   0.176  -0.5706   0.0074  -0.3230
 BVC  C5    C  CR15  0  -0.215   0.0838   1.2513  -0.0685
 BVC  C6    C  CH2   0  -0.369  -2.0464  -0.1228  -0.5563
 BVC  N7    N  NH2   0  -0.793  -2.7874   0.0508   0.6895
 BVC  H1    H  HCR5  0   0.294   2.1425   1.8921   0.3505
 BVC  H3    H  HCR5  0   0.290   0.0904  -2.0809  -0.4534
 BVC  H5    H  HCR5  0   0.262  -0.4254   2.2060  -0.0514
 BVC  H61   H  HCH2  0   0.236  -2.2605  -1.1206  -0.9433
 BVC  H62   H  HCH2  0   0.213  -2.3420   0.5843  -1.3430
 BVC  HN71  H  HNH2  0   0.342  -2.6688   1.0003   1.0223
 BVC  HN72  H  HNH2  0   0.351  -3.7769  -0.0428   0.4949

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
 BVC  C1  S2    aromatic  1.714  0.020  1.714
 BVC  C1  C5    aromatic  1.360  0.020  1.360
 BVC  C1  H1    single    0.930  0.020  1.080
 BVC  S2  C3    aromatic  1.715  0.020  1.715
 BVC  C3  C4    aromatic  1.363  0.020  1.363
 BVC  C3  H3    single    0.930  0.020  1.080
 BVC  C4  C5    aromatic  1.428  0.020  1.428
 BVC  C4  C6    single    1.500  0.020  1.500
 BVC  C5  H5    single    0.930  0.020  1.080
 BVC  C6  N7    single    1.460  0.020  1.460
 BVC  C6  H61   single    0.970  0.020  1.090
 BVC  C6  H62   single    0.970  0.020  1.090
 BVC  N7  HN71  single    0.890  0.020  1.040
 BVC  N7  HN72  single    0.890  0.020  1.040

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
 BVC  H1    C1  C5    128.08  3.000
 BVC  H1    C1  S2    120.53  3.000
 BVC  C5    C1  S2    111.39  3.000
 BVC  C3    S2  C1     91.81  3.000
 BVC  H3    C3  C4    127.49  3.000
 BVC  H3    C3  S2    120.36  3.000
 BVC  C4    C3  S2    112.16  3.000
 BVC  C6    C4  C5    123.65  3.000
 BVC  C6    C4  C3    124.78  3.000
 BVC  C5    C4  C3    111.55  3.000
 BVC  H5    C5  C4    123.74  3.000
 BVC  H5    C5  C1    123.16  3.000
 BVC  C4    C5  C1    113.10  3.000
 BVC  H62   C6  H61   106.37  3.000
 BVC  H62   C6  N7    113.46  3.000
 BVC  H61   C6  N7    108.17  3.000
 BVC  H62   C6  C4    108.68  3.000
 BVC  H61   C6  C4    109.12  3.000
 BVC  N7    C6  C4    110.87  3.000
 BVC  HN72  N7  HN71  105.32  3.000
 BVC  HN72  N7  C6    108.72  3.000
 BVC  HN71  N7  C6    109.41  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
 BVC  CONST_01  C4    C3  S2  C1    0.00   0.0  0
 BVC  CONST_02  C3    C4  C5  C1    0.00   0.0  0
 BVC  CONST_03  C4    C5  C1  S2    0.00   0.0  0
 BVC  CONST_04  C5    C4  C3  S2    0.00   0.0  0
 BVC  CONST_05  C5    C1  S2  C3    0.00   0.0  0
 BVC  CONST_06  C6    C4  C5  C1  180.00   0.0  0
 BVC  CONST_07  C6    C4  C3  S2  180.00   0.0  0
 BVC  CONST_08  H3    C3  S2  C1  180.00   0.0  0
 BVC  CONST_09  H5    C5  C1  S2  180.00   0.0  0
 BVC  CONST_10  H1    C1  S2  C3  180.00   0.0  0
 BVC  Var_01    N7    C6  C4  C3  104.95  30.0  2
 BVC  Var_02    HN71  N7  C6  C4   65.45  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
 BVC  plan-1  C1  0.020
 BVC  plan-1  S2  0.020
 BVC  plan-1  C3  0.020
 BVC  plan-1  C4  0.020
 BVC  plan-1  C5  0.020
 BVC  plan-1  C6  0.020
 BVC  plan-1  H1  0.020
 BVC  plan-1  H3  0.020
 BVC  plan-1  H5  0.020

