# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 07:17:41 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NC(=O)c1cccc(CSc2sccc2)c1
#
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
 BQV  BQV  N-(methylsulfonyl)-3-{[(thiophen-2-yl)sulfanyl]methyl}benzamide  ligand  33  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQV
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
 BQV  C14  C  CR15  0  -0.164   5.6333   0.0210  -0.8793
 BQV  C15  C  CR15  0  -0.189   6.7482   0.7430  -0.3808
 BQV  C16  C  CR15  0  -0.457   6.3857   1.8870   0.2658
 BQV  C18  C  CR16  0  -0.274   0.7083  -2.5177  -0.1751
 BQV  C19  C  CR16  0  -0.225  -0.5626  -3.0118  -0.4250
 BQV  C20  C  CR16  0  -0.293  -1.6708  -2.1934  -0.2719
 BQV  C05  C  CH3   0  -0.793  -5.0184   2.1131  -0.8427
 BQV  C08  C  CR6   0  -0.013  -1.5065  -0.8724   0.1387
 BQV  C09  C  CR16  0  -0.295  -0.2278  -0.3884   0.4034
 BQV  C10  C  CR6   0   0.117   0.8857  -1.2035   0.2509
 BQV  C11  C  CH2   0  -0.617   2.2589  -0.6627   0.4997
 BQV  C13  C  CR5   0  -0.359   4.4428   0.6329  -0.6062
 BQV  N03  N  NC1   0  -0.842  -3.8092  -0.2718  -0.3128
 BQV  O01  O  O     0  -0.429  -2.5702   1.0472   1.0392
 BQV  O06  O  OS    0  -0.637  -5.5116   0.6930   1.3218
 BQV  O07  O  OS    0  -0.653  -6.2096  -0.2375  -0.8989
 BQV  S04  S  S     0   1.359  -5.2735   0.5283  -0.0969
 BQV  S12  S  S2    0   0.042   2.8449   0.1009  -1.0635
 BQV  S17  S  S2    0   0.246   4.6897   2.1053   0.2619
 BQV  H1   H  HCR5  0   0.279   5.7042  -0.9128  -1.4190
 BQV  H2   H  HCR5  0   0.273   7.7738   0.4228  -0.4938
 BQV  H3   H  HCR5  0   0.303   7.0300   2.6123   0.7390
 BQV  H4   H  HCR6  0   0.269   1.5702  -3.1615  -0.2998
 BQV  H5   H  HCR6  0   0.273  -0.6930  -4.0397  -0.7350
 BQV  H6   H  HCR6  0   0.269  -2.6529  -2.6108  -0.4509
 BQV  H7   H  HCH3  0   0.303  -4.7487   1.9718  -1.8860
 BQV  H8   H  HCH3  0   0.315  -5.9581   2.6587  -0.7679
 BQV  H9   H  HCH3  0   0.301  -4.2355   2.6446  -0.3088
 BQV  H10  H  HCR6  0   0.268  -0.0985   0.6361   0.7299
 BQV  H11  H  HCH2  0   0.295   2.2513   0.0964   1.2811
 BQV  H12  H  HCH2  0   0.298   2.9534  -1.4530   0.7820
 BQV  H13  H  HNC1  0   0.449  -3.8199  -0.9891  -1.0269
 BQV  C02  C  C     0   0.582  -2.6496   0.0560   0.3468

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
 BQV  C19  C20  aromatic  1.386  0.020  1.386
 BQV  C19  C18  aromatic  1.386  0.020  1.386
 BQV  C20  C08  aromatic  1.393  0.020  1.393
 BQV  C18  C10  aromatic  1.393  0.020  1.393
 BQV  O01  C02  double    1.212  0.020  1.212
 BQV  C08  C02  single    1.487  0.020  1.487
 BQV  C08  C09  aromatic  1.393  0.020  1.393
 BQV  C02  N03  single    1.374  0.020  1.374
 BQV  C10  C09  aromatic  1.388  0.020  1.388
 BQV  C10  C11  single    1.497  0.020  1.497
 BQV  S12  C11  single    1.836  0.020  1.836
 BQV  S12  C13  single    1.745  0.020  1.745
 BQV  C05  S04  single    1.770  0.020  1.770
 BQV  C14  C13  aromatic  1.366  0.020  1.366
 BQV  C14  C15  aromatic  1.419  0.020  1.419
 BQV  C13  S17  aromatic  1.727  0.020  1.727
 BQV  N03  S04  single    1.683  0.020  1.683
 BQV  C15  C16  aromatic  1.363  0.020  1.363
 BQV  S04  O06  double    1.448  0.020  1.448
 BQV  S04  O07  double    1.451  0.020  1.451
 BQV  S17  C16  aromatic  1.710  0.020  1.710
 BQV  C14  H1   single    0.930  0.020  1.080
 BQV  C15  H2   single    0.930  0.020  1.080
 BQV  C16  H3   single    0.930  0.020  1.080
 BQV  C18  H4   single    0.930  0.020  1.080
 BQV  C19  H5   single    0.930  0.020  1.080
 BQV  C20  H6   single    0.930  0.020  1.080
 BQV  C05  H7   single    0.970  0.020  1.090
 BQV  C05  H8   single    0.970  0.020  1.090
 BQV  C05  H9   single    0.970  0.020  1.090
 BQV  C09  H10  single    0.930  0.020  1.080
 BQV  C11  H11  single    0.970  0.020  1.090
 BQV  C11  H12  single    0.970  0.020  1.090
 BQV  N03  H13  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
 BQV  H1   C14  C13  122.95  3.000
 BQV  H1   C14  C15  124.30  3.000
 BQV  C13  C14  C15  112.74  3.000
 BQV  H2   C15  C16  123.42  3.000
 BQV  H2   C15  C14  123.95  3.000
 BQV  C16  C15  C14  112.63  3.000
 BQV  H3   C16  S17  120.49  3.000
 BQV  H3   C16  C15  127.81  3.000
 BQV  S17  C16  C15  111.70  3.000
 BQV  H4   C18  C10  119.66  3.000
 BQV  H4   C18  C19  119.80  3.000
 BQV  C10  C18  C19  120.54  3.000
 BQV  H5   C19  C20  119.76  3.000
 BQV  H5   C19  C18  120.07  3.000
 BQV  C20  C19  C18  120.17  3.000
 BQV  H6   C20  C08  121.45  3.000
 BQV  H6   C20  C19  118.66  3.000
 BQV  C08  C20  C19  119.88  3.000
 BQV  H9   C05  H8   110.06  3.000
 BQV  H9   C05  H7   110.88  3.000
 BQV  H8   C05  H7   110.19  3.000
 BQV  H9   C05  S04  109.56  3.000
 BQV  H8   C05  S04  107.17  3.000
 BQV  H7   C05  S04  108.90  3.000
 BQV  C09  C08  C02  117.53  3.000
 BQV  C09  C08  C20  119.60  3.000
 BQV  C02  C08  C20  122.85  3.000
 BQV  H10  C09  C10  119.53  3.000
 BQV  H10  C09  C08  119.71  3.000
 BQV  C10  C09  C08  120.76  3.000
 BQV  C11  C10  C09  120.36  3.000
 BQV  C11  C10  C18  120.57  3.000
 BQV  C09  C10  C18  119.04  3.000
 BQV  H12  C11  H11  108.92  3.000
 BQV  H12  C11  S12  108.60  3.000
 BQV  H11  C11  S12  108.85  3.000
 BQV  H12  C11  C10  111.46  3.000
 BQV  H11  C11  C10  111.38  3.000
 BQV  S12  C11  C10  107.55  3.000
 BQV  S17  C13  S12  121.50  3.000
 BQV  S17  C13  C14  110.97  3.000
 BQV  S12  C13  C14  127.52  3.000
 BQV  H13  N03  S04  114.73  3.000
 BQV  H13  N03  C02  121.12  3.000
 BQV  S04  N03  C02  124.02  3.000
 BQV  O07  S04  O06  119.70  3.000
 BQV  O07  S04  N03  103.86  3.000
 BQV  O06  S04  N03  108.84  3.000
 BQV  O07  S04  C05  109.43  3.000
 BQV  O06  S04  C05  109.55  3.000
 BQV  N03  S04  C05  104.26  3.000
 BQV  C13  S12  C11  101.30  3.000
 BQV  C13  S17  C16   91.95  3.000
 BQV  O01  C02  N03  121.66  3.000
 BQV  N03  C02  C08  115.64  3.000
 BQV  O01  C02  C08  122.70  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
 BQV  CONST_01  C16  S17  C13  C14    0.00   0.0  0
 BQV  CONST_02  S17  C16  C15  C14    0.00   0.0  0
 BQV  CONST_03  S17  C13  C14  C15    0.00   0.0  0
 BQV  CONST_04  C13  S17  C16  C15    0.00   0.0  0
 BQV  CONST_05  C13  C14  C15  C16    0.00   0.0  0
 BQV  CONST_06  C08  C20  C19  C18    0.00   0.0  0
 BQV  CONST_07  C08  C09  C10  C18    0.00   0.0  0
 BQV  CONST_08  C09  C08  C20  C19    0.00   0.0  0
 BQV  CONST_09  C09  C10  C18  C19    0.00   0.0  0
 BQV  CONST_10  C10  C18  C19  C20    0.00   0.0  0
 BQV  CONST_11  C10  C09  C08  C20    0.00   0.0  0
 BQV  CONST_12  S12  C13  C14  C15  180.00   0.0  0
 BQV  CONST_13  S12  C13  S17  C16  180.00   0.0  0
 BQV  CONST_14  C02  C08  C20  C19  180.00   0.0  0
 BQV  CONST_15  C11  C10  C18  C19  180.00   0.0  0
 BQV  CONST_16  C10  C09  C08  C02  180.00   0.0  0
 BQV  CONST_17  C11  C10  C09  C08  180.00   0.0  0
 BQV  CONST_18  H3   C16  C15  C14  180.00   0.0  0
 BQV  CONST_19  H1   C14  C15  C16  180.00   0.0  0
 BQV  CONST_20  H6   C20  C19  C18  180.00   0.0  0
 BQV  CONST_21  H10  C09  C10  C18  180.00   0.0  0
 BQV  CONST_22  H4   C18  C19  C20  180.00   0.0  0
 BQV  CONST_23  H5   C19  C20  C08  180.00   0.0  0
 BQV  CONST_24  H2   C15  C14  C13  180.00   0.0  0
 BQV  CONST_25  S04  N03  C02  C08  180.00   0.0  0
 BQV  CONST_26  H13  N03  C02  C08    0.00   0.0  0
 BQV  CONST_27  S04  N03  C02  O01    0.00   0.0  0
 BQV  Var_01    S12  C11  C10  C18   91.34  30.0  2
 BQV  Var_02    O01  C02  C08  C20  158.74  30.0  2
 BQV  Var_03    S17  C13  S12  C11  -81.04  30.0  2
 BQV  Var_04    C05  S04  N03  C02   70.30  30.0  3
 BQV  Var_05    H7   C05  S04  N03   58.38  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
 BQV  plan-1  C14  0.020
 BQV  plan-1  C15  0.020
 BQV  plan-1  C16  0.020
 BQV  plan-1  C13  0.020
 BQV  plan-1  S12  0.020
 BQV  plan-1  S17  0.020
 BQV  plan-1  H1   0.020
 BQV  plan-1  H2   0.020
 BQV  plan-1  H3   0.020
 BQV  plan-2  C18  0.020
 BQV  plan-2  C19  0.020
 BQV  plan-2  C20  0.020
 BQV  plan-2  C08  0.020
 BQV  plan-2  C09  0.020
 BQV  plan-2  C10  0.020
 BQV  plan-2  C11  0.020
 BQV  plan-2  H4   0.020
 BQV  plan-2  H5   0.020
 BQV  plan-2  H6   0.020
 BQV  plan-2  H10  0.020
 BQV  plan-2  C02  0.020
 BQV  plan-3  C08  0.020
 BQV  plan-3  N03  0.020
 BQV  plan-3  O01  0.020
 BQV  plan-3  S04  0.020
 BQV  plan-3  H13  0.020
 BQV  plan-3  C02  0.020

