# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 09:14:36 2021
#   Inital geometry file: a 63 line input string
#   Ligand name: N-(1,3-thiazol-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1sccn1)c2ccccc2
#
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
 W6V  W6V  N-(1,3-thiazol-2-yl)benzamide  ligand  22  14  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_W6V
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
 W6V  C10   C  CR16  0  -0.288  -40.0818  -35.5949   -7.7216
 W6V  C13   C  CR16  0  -0.242  -40.8879  -33.0382   -8.4478
 W6V  C02   C  C     0   0.556  -41.7427  -35.5734   -5.8203
 W6V  C04   C  CR5   0   0.296  -41.5208  -37.2580   -4.0983
 W6V  C06   C  CR15  0  -0.022  -41.4948  -38.7440   -2.4955
 W6V  C07   C  CR15  0  -0.515  -42.7474  -38.2731   -2.2929
 W6V  C09   C  CR6   0  -0.041  -41.0695  -34.9436   -6.9844
 W6V  C11   C  CR16  0  -0.239  -39.5022  -34.9688   -8.8150
 W6V  C12   C  CR16  0  -0.245  -39.8994  -33.6886   -9.1760
 W6V  C14   C  CR16  0  -0.260  -41.4778  -33.6654   -7.3626
 W6V  N03   N  NH1   0  -0.707  -41.0413  -36.5391   -5.1667
 W6V  N05   N  N     0  -0.423  -40.8012  -38.1659   -3.5211
 W6V  O01   O  O     0  -0.449  -42.8586  -35.2513   -5.4507
 W6V  S08   S  S2    0   0.231  -43.1017  -37.0308   -3.4333
 W6V  H101  H  HCR6  0   0.266  -39.7709  -36.6031   -7.4782
 W6V  H131  H  HCR6  0   0.268  -41.2005  -32.0407   -8.7261
 W6V  H061  H  HCR5  0   0.272  -41.0263  -39.5258   -1.9156
 W6V  H071  H  HCR5  0   0.303  -43.4687  -38.5789   -1.5523
 W6V  H111  H  HCR6  0   0.270  -38.7443  -35.4865   -9.3873
 W6V  H121  H  HCR6  0   0.269  -39.4424  -33.1992  -10.0259
 W6V  H141  H  HCR6  0   0.267  -42.2487  -33.1561   -6.8000
 W6V  H031  H  HNH1  0   0.433  -40.0839  -36.7390   -5.4186

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
 W6V  C12  C11   aromatic  1.388  0.020  1.388
 W6V  C12  C13   aromatic  1.389  0.020  1.389
 W6V  C11  C10   aromatic  1.387  0.020  1.387
 W6V  C13  C14   aromatic  1.385  0.020  1.385
 W6V  C10  C09   aromatic  1.394  0.020  1.394
 W6V  C14  C09   aromatic  1.394  0.020  1.394
 W6V  C09  C02   single    1.485  0.020  1.485
 W6V  C02  O01   double    1.219  0.020  1.219
 W6V  C02  N03   single    1.361  0.020  1.361
 W6V  N03  C04   single    1.374  0.020  1.374
 W6V  C04  N05   aromatic  1.294  0.020  1.294
 W6V  C04  S08   aromatic  1.730  0.020  1.730
 W6V  N05  C06   aromatic  1.366  0.020  1.366
 W6V  S08  C07   aromatic  1.723  0.020  1.723
 W6V  C06  C07   aromatic  1.354  0.020  1.354
 W6V  C10  H101  single    0.930  0.020  1.080
 W6V  C13  H131  single    0.930  0.020  1.080
 W6V  C06  H061  single    0.930  0.020  1.080
 W6V  C07  H071  single    0.930  0.020  1.080
 W6V  C11  H111  single    0.930  0.020  1.080
 W6V  C12  H121  single    0.930  0.020  1.080
 W6V  C14  H141  single    0.930  0.020  1.080
 W6V  N03  H031  single    0.860  0.020  1.020

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
 W6V  H101  C10  C11  118.53  3.000
 W6V  H101  C10  C09  121.30  3.000
 W6V  C11   C10  C09  120.14  3.000
 W6V  H131  C13  C14  119.74  3.000
 W6V  H131  C13  C12  120.16  3.000
 W6V  C14   C13  C12  120.10  3.000
 W6V  O01   C02  N03  120.92  3.000
 W6V  N03   C02  C09  116.35  3.000
 W6V  O01   C02  C09  122.73  3.000
 W6V  S08   C04  N05  115.39  3.000
 W6V  S08   C04  N03  123.30  3.000
 W6V  N05   C04  N03  121.31  3.000
 W6V  H061  C06  N05  119.27  3.000
 W6V  H061  C06  C07  124.94  3.000
 W6V  N05   C06  C07  115.78  3.000
 W6V  H071  C07  S08  121.44  3.000
 W6V  H071  C07  C06  128.56  3.000
 W6V  S08   C07  C06  110.00  3.000
 W6V  C14   C09  C02  117.96  3.000
 W6V  C02   C09  C10  122.52  3.000
 W6V  C14   C09  C10  119.50  3.000
 W6V  H111  C11  C12  120.28  3.000
 W6V  H111  C11  C10  119.60  3.000
 W6V  C12   C11  C10  120.12  3.000
 W6V  H121  C12  C11  120.04  3.000
 W6V  H121  C12  C13  120.03  3.000
 W6V  C11   C12  C13  119.93  3.000
 W6V  H141  C14  C09  119.95  3.000
 W6V  H141  C14  C13  119.85  3.000
 W6V  C09   C14  C13  120.20  3.000
 W6V  H031  N03  C04  114.91  3.000
 W6V  H031  N03  C02  120.62  3.000
 W6V  C04   N03  C02  124.39  3.000
 W6V  C06   N05  C04  110.44  3.000
 W6V  C07   S08  C04   88.39  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
 W6V  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 W6V  CONST_02  C13   C14  C09  C10     0.00   0.0  0
 W6V  CONST_03  C07   C06  N05  C04     0.00   0.0  0
 W6V  CONST_04  C06   C07  S08  C04     0.00   0.0  0
 W6V  CONST_05  S08   C04  N05  C06     0.00   0.0  0
 W6V  CONST_06  N05   C04  S08  C07     0.00   0.0  0
 W6V  CONST_07  C12   C11  C10  C09     0.00   0.0  0
 W6V  CONST_08  C12   C13  C14  C09     0.00   0.0  0
 W6V  CONST_09  C14   C13  C12  C11     0.00   0.0  0
 W6V  CONST_10  C14   C09  C10  C11     0.00   0.0  0
 W6V  CONST_11  S08   C07  C06  N05     0.00   0.0  0
 W6V  CONST_12  C02   C09  C14  C13   180.00   0.0  0
 W6V  CONST_13  C11   C10  C09  C02   180.00   0.0  0
 W6V  CONST_14  N03   C04  N05  C06   180.00   0.0  0
 W6V  CONST_15  N03   C04  S08  C07   180.00   0.0  0
 W6V  CONST_16  H121  C12  C11  C10   180.00   0.0  0
 W6V  CONST_17  H141  C14  C09  C10   180.00   0.0  0
 W6V  CONST_18  H111  C11  C12  C13   180.00   0.0  0
 W6V  CONST_19  H061  C06  N05  C04   180.00   0.0  0
 W6V  CONST_20  H071  C07  S08  C04   180.00   0.0  0
 W6V  CONST_21  H131  C13  C14  C09   180.00   0.0  0
 W6V  CONST_22  H101  C10  C11  C12   180.00   0.0  0
 W6V  CONST_23  C09   C02  N03  C04   180.00   0.0  0
 W6V  CONST_24  N05   C04  N03  C02   180.00   0.0  0
 W6V  CONST_25  S08   C04  N03  C02     0.00   0.0  0
 W6V  CONST_26  H031  N03  C04  N05     0.00   0.0  0
 W6V  CONST_27  O01   C02  N03  C04     0.00   0.0  0
 W6V  Var_01    O01   C02  C09  C10  -154.81  30.0  2

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
 W6V  plan-1  C04   0.020
 W6V  plan-1  C06   0.020
 W6V  plan-1  C07   0.020
 W6V  plan-1  N03   0.020
 W6V  plan-1  N05   0.020
 W6V  plan-1  S08   0.020
 W6V  plan-1  H061  0.020
 W6V  plan-1  H071  0.020
 W6V  plan-2  C10   0.020
 W6V  plan-2  C13   0.020
 W6V  plan-2  C02   0.020
 W6V  plan-2  C09   0.020
 W6V  plan-2  C11   0.020
 W6V  plan-2  C12   0.020
 W6V  plan-2  C14   0.020
 W6V  plan-2  H101  0.020
 W6V  plan-2  H131  0.020
 W6V  plan-2  H111  0.020
 W6V  plan-2  H121  0.020
 W6V  plan-2  H141  0.020
 W6V  plan-3  C02   0.020
 W6V  plan-3  C04   0.020
 W6V  plan-3  C09   0.020
 W6V  plan-3  N03   0.020
 W6V  plan-3  O01   0.020
 W6V  plan-3  H031  0.020

