# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 08:30:22 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=CS1)c2cc(NC(=O)C3CC3)cc(c2)[S](=O)(=O)NC4CCCC4
#
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
 BNM  BNM  N-[3-(cyclopentylsulfamoyl)-5-(2-oxo-2,3-dihydro-1,3-thiazol-4-yl)phenyl]cyclopropanecarboxamide  ligand  48  27  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BNM
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
 BNM  O01  O  O     0  -0.469  -3.1449  -2.6151   0.4292
 BNM  C02  C  C     0   0.600  -2.2177  -3.2654  -0.0200
 BNM  N03  N  NH1   0  -0.771  -1.0604  -2.7093  -0.4803
 BNM  C04  C  CR6   0   0.429  -0.6873  -1.3705  -0.5196
 BNM  C05  C  CR16  0  -0.368  -1.5386  -0.3097  -0.2139
 BNM  C06  C  CR6   0   0.115  -1.0827   1.0060  -0.2948
 BNM  C07  C  CR5   0   0.490  -1.9905   2.1162  -0.0018
 BNM  C08  C  CR15  0  -0.598  -1.9775   3.3350  -0.5681
 BNM  S09  S  S2    0   0.121  -3.2580   4.3353   0.0390
 BNM  C10  C  CR5   0   0.359  -3.8303   3.0381   1.1100
 BNM  O11  O  O     0  -0.444  -4.7659   3.1205   1.8715
 BNM  N12  N  NR15  0  -0.692  -3.0170   1.9658   0.9129
 BNM  C13  C  CR16  0  -0.330   0.2264   1.2778  -0.6736
 BNM  C14  C  CR6   0  -0.166   1.0572   0.2135  -0.9826
 BNM  S15  S  S     0   1.382   2.7556   0.5528  -1.3926
 BNM  O16  O  OS    0  -0.646   3.2953  -0.6333  -2.0347
 BNM  O17  O  OS    0  -0.652   2.7984   1.8365  -2.0715
 BNM  N18  N  NC1   0  -0.731   3.5343   0.7528   0.0333
 BNM  C19  C  CH1   0  -0.135   3.6550  -0.3723   0.9754
 BNM  C20  C  CH2   0  -0.418   4.9616  -1.1306   0.7614
 BNM  C21  C  CH2   0  -0.446   6.0356  -0.2290   1.3866
 BNM  C22  C  CH2   0  -0.449   5.3032   0.6304   2.4429
 BNM  C23  C  CH2   0  -0.476   3.8336   0.1888   2.3832
 BNM  C24  C  CR16  0  -0.349   0.6254  -1.0974  -0.9137
 BNM  C25  C  CH1   0  -0.439  -2.2455  -4.7459  -0.1133
 BNM  C26  C  CH2   0  -0.462  -3.5768  -5.4074  -0.3634
 BNM  C27  C  CH2   0  -0.463  -2.9573  -5.5028   0.9799
 BNM  H1   H  HNH1  0   0.424  -0.3568  -3.3559  -0.8040
 BNM  H2   H  HCR6  0   0.293  -2.5625  -0.5092   0.0575
 BNM  H3   H  HCR5  0   0.314  -1.3129   3.6888  -1.3396
 BNM  H4   H  HCR6  0   0.287   0.5828   2.2983  -0.7127
 BNM  H5   H  HNC1  0   0.416   3.3077   1.6467   0.4558
 BNM  H6   H  HCH1  0   0.271   2.7771  -1.0233   0.9174
 BNM  H7   H  HCH2  0   0.232   4.8926  -2.0779   1.3019
 BNM  H8   H  HCH2  0   0.246   5.1533  -1.3680  -0.2835
 BNM  H9   H  HCH2  0   0.234   6.8426  -0.8171   1.8238
 BNM  H10  H  HCH2  0   0.231   6.4901   0.4068   0.6262
 BNM  H11  H  HCH2  0   0.238   5.7130   0.4949   3.4438
 BNM  H12  H  HCH2  0   0.234   5.3983   1.6917   2.2087
 BNM  H13  H  HCH2  0   0.251   3.1248   0.9843   2.6215
 BNM  H14  H  HCH2  0   0.255   3.6487  -0.6226   3.0898
 BNM  H15  H  HCR6  0   0.305   1.2940  -1.9119  -1.1624
 BNM  H16  H  HCH1  0   0.288  -1.3748  -5.2234  -0.5468
 BNM  H17  H  HCH2  0   0.262  -4.4346  -4.7591  -0.4849
 BNM  H18  H  HCH2  0   0.268  -3.5701  -6.2795  -1.0032
 BNM  H19  H  HCH2  0   0.268  -2.5146  -6.4417   1.2836
 BNM  H20  H  HCH2  0   0.262  -3.3874  -4.9216   1.7848
 BNM  H21  H  HNR5  0   0.431  -3.1309   1.1405   1.4856

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
 BNM  C27  C26  single    1.482  0.020  1.482
 BNM  C27  C25  single    1.508  0.020  1.508
 BNM  C26  C25  single    1.508  0.020  1.508
 BNM  O01  C02  double    1.218  0.020  1.218
 BNM  S09  C08  single    1.735  0.020  1.735
 BNM  S09  C10  single    1.777  0.020  1.777
 BNM  C25  C02  single    1.484  0.020  1.484
 BNM  C08  C07  double    1.344  0.020  1.344
 BNM  C02  N03  single    1.364  0.020  1.364
 BNM  C10  O11  double    1.209  0.020  1.209
 BNM  C10  N12  single    1.360  0.020  1.360
 BNM  C07  N12  single    1.383  0.020  1.383
 BNM  C07  C06  single    1.464  0.020  1.464
 BNM  C05  C06  aromatic  1.395  0.020  1.395
 BNM  C05  C04  aromatic  1.394  0.020  1.394
 BNM  N03  C04  single    1.390  0.020  1.390
 BNM  C06  C13  aromatic  1.390  0.020  1.390
 BNM  C04  C24  aromatic  1.397  0.020  1.397
 BNM  C13  C14  aromatic  1.385  0.020  1.385
 BNM  C24  C14  aromatic  1.382  0.020  1.382
 BNM  C14  S15  single    1.780  0.020  1.780
 BNM  O16  S15  double    1.453  0.020  1.453
 BNM  S15  O17  double    1.453  0.020  1.453
 BNM  S15  N18  single    1.637  0.020  1.637
 BNM  C20  C19  single    1.526  0.020  1.526
 BNM  C20  C21  single    1.535  0.020  1.535
 BNM  N18  C19  single    1.472  0.020  1.472
 BNM  C19  C23  single    1.526  0.020  1.526
 BNM  C21  C22  single    1.546  0.020  1.546
 BNM  C23  C22  single    1.536  0.020  1.536
 BNM  N03  H1   single    0.860  0.020  1.020
 BNM  C05  H2   single    0.930  0.020  1.080
 BNM  C08  H3   single    0.930  0.020  1.080
 BNM  C13  H4   single    0.930  0.020  1.080
 BNM  N18  H5   single    0.890  0.020  1.040
 BNM  C19  H6   single    0.970  0.020  1.090
 BNM  C20  H7   single    0.970  0.020  1.090
 BNM  C20  H8   single    0.970  0.020  1.090
 BNM  C21  H9   single    0.970  0.020  1.090
 BNM  C21  H10  single    0.970  0.020  1.090
 BNM  C22  H11  single    0.970  0.020  1.090
 BNM  C22  H12  single    0.970  0.020  1.090
 BNM  C23  H13  single    0.970  0.020  1.090
 BNM  C23  H14  single    0.970  0.020  1.090
 BNM  C24  H15  single    0.930  0.020  1.080
 BNM  C25  H16  single    0.970  0.020  1.090
 BNM  C26  H17  single    0.970  0.020  1.090
 BNM  C26  H18  single    0.970  0.020  1.090
 BNM  C27  H19  single    0.970  0.020  1.090
 BNM  C27  H20  single    0.970  0.020  1.090
 BNM  N12  H21  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
 BNM  C25  C02  N03  113.67  3.000
 BNM  N03  C02  O01  123.54  3.000
 BNM  C25  C02  O01  122.79  3.000
 BNM  H1   N03  C04  114.89  3.000
 BNM  H1   N03  C02  116.02  3.000
 BNM  C04  N03  C02  129.04  3.000
 BNM  C24  C04  C05  119.13  3.000
 BNM  C24  C04  N03  116.63  3.000
 BNM  C05  C04  N03  124.24  3.000
 BNM  H2   C05  C06  119.98  3.000
 BNM  H2   C05  C04  119.64  3.000
 BNM  C06  C05  C04  120.36  3.000
 BNM  C13  C06  C07  119.37  3.000
 BNM  C13  C06  C05  120.54  3.000
 BNM  C07  C06  C05  120.08  3.000
 BNM  N12  C07  C08  112.61  3.000
 BNM  N12  C07  C06  120.68  3.000
 BNM  C08  C07  C06  126.69  3.000
 BNM  H3   C08  S09  121.09  3.000
 BNM  H3   C08  C07  127.24  3.000
 BNM  S09  C08  C07  111.61  3.000
 BNM  C10  S09  C08   91.59  3.000
 BNM  N12  C10  O11  127.42  3.000
 BNM  N12  C10  S09  107.19  3.000
 BNM  O11  C10  S09  125.39  3.000
 BNM  H21  N12  C10  119.61  3.000
 BNM  H21  N12  C07  123.16  3.000
 BNM  C10  N12  C07  117.00  3.000
 BNM  H4   C13  C14  121.28  3.000
 BNM  H4   C13  C06  120.32  3.000
 BNM  C14  C13  C06  118.40  3.000
 BNM  C24  C14  S15  119.38  3.000
 BNM  S15  C14  C13  118.51  3.000
 BNM  C24  C14  C13  122.03  3.000
 BNM  N18  S15  O17  106.56  3.000
 BNM  N18  S15  O16  107.94  3.000
 BNM  O17  S15  O16  120.26  3.000
 BNM  N18  S15  C14  106.06  3.000
 BNM  O17  S15  C14  107.71  3.000
 BNM  O16  S15  C14  107.50  3.000
 BNM  H5   N18  C19  115.17  3.000
 BNM  H5   N18  S15  111.36  3.000
 BNM  C19  N18  S15  120.20  3.000
 BNM  H6   C19  C23  111.19  3.000
 BNM  H6   C19  C20  112.57  3.000
 BNM  C23  C19  C20  102.23  3.000
 BNM  H6   C19  N18  110.78  3.000
 BNM  C23  C19  N18  108.60  3.000
 BNM  C20  C19  N18  111.12  3.000
 BNM  H8   C20  H7   107.27  3.000
 BNM  H8   C20  C21  113.31  3.000
 BNM  H7   C20  C21  110.60  3.000
 BNM  H8   C20  C19  113.19  3.000
 BNM  H7   C20  C19  107.90  3.000
 BNM  C21  C20  C19  104.48  3.000
 BNM  H10  C21  H9   106.59  3.000
 BNM  H10  C21  C22  110.47  3.000
 BNM  H9   C21  C22  112.12  3.000
 BNM  H10  C21  C20  110.49  3.000
 BNM  H9   C21  C20  111.37  3.000
 BNM  C22  C21  C20  105.86  3.000
 BNM  H12  C22  H11  106.57  3.000
 BNM  H12  C22  C23  110.78  3.000
 BNM  H11  C22  C23  111.09  3.000
 BNM  H12  C22  C21  110.66  3.000
 BNM  H11  C22  C21  112.34  3.000
 BNM  C23  C22  C21  105.48  3.000
 BNM  H14  C23  H13  106.87  3.000
 BNM  H14  C23  C22  110.53  3.000
 BNM  H13  C23  C22  113.78  3.000
 BNM  H14  C23  C19  107.70  3.000
 BNM  H13  C23  C19  113.16  3.000
 BNM  C22  C23  C19  104.69  3.000
 BNM  H15  C24  C14  120.60  3.000
 BNM  H15  C24  C04  119.86  3.000
 BNM  C14  C24  C04  119.54  3.000
 BNM  H16  C25  C27  116.62  3.000
 BNM  H16  C25  C26  116.74  3.000
 BNM  C27  C25  C26   58.88  3.000
 BNM  H16  C25  C02  116.73  3.000
 BNM  C26  C25  C02  117.70  3.000
 BNM  C27  C25  C02  117.65  3.000
 BNM  H18  C26  H17  114.93  3.000
 BNM  H18  C26  C27  118.79  3.000
 BNM  H17  C26  C27  118.14  3.000
 BNM  H18  C26  C25  116.52  3.000
 BNM  H17  C26  C25  117.12  3.000
 BNM  C27  C26  C25   60.58  3.000
 BNM  H20  C27  H19  114.84  3.000
 BNM  H20  C27  C26  118.26  3.000
 BNM  H19  C27  C26  118.78  3.000
 BNM  H20  C27  C25  117.21  3.000
 BNM  H19  C27  C25  116.49  3.000
 BNM  C26  C27  C25   60.54  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
 BNM  CONST_01  C13  C06  C05  C04     0.00   0.0  0
 BNM  CONST_02  C13  C14  C24  C04     0.00   0.0  0
 BNM  CONST_03  C14  C13  C06  C05     0.00   0.0  0
 BNM  CONST_04  C14  C24  C04  C05     0.00   0.0  0
 BNM  CONST_05  C24  C04  C05  C06     0.00   0.0  0
 BNM  CONST_06  C24  C14  C13  C06     0.00   0.0  0
 BNM  CONST_07  C07  C06  C05  C04   180.00   0.0  0
 BNM  CONST_08  C14  C13  C06  C07   180.00   0.0  0
 BNM  CONST_09  C06  C05  C04  N03   180.00   0.0  0
 BNM  CONST_10  C14  C24  C04  N03   180.00   0.0  0
 BNM  CONST_11  S15  C14  C24  C04   180.00   0.0  0
 BNM  CONST_12  S15  C14  C13  C06   180.00   0.0  0
 BNM  CONST_13  H4   C13  C06  C05   180.00   0.0  0
 BNM  CONST_14  H15  C24  C04  C05   180.00   0.0  0
 BNM  CONST_15  H2   C05  C06  C07     0.00   0.0  0
 BNM  CONST_16  C25  C02  N03  C04   180.00   0.0  0
 BNM  CONST_17  C05  C04  N03  C02     0.00   0.0  0
 BNM  CONST_18  C24  C04  N03  C02   180.00   0.0  0
 BNM  CONST_19  H1   N03  C04  C05   180.00   0.0  0
 BNM  CONST_20  C04  N03  C02  O01     0.00   0.0  0
 BNM  Var_01    C08  C07  C06  C05  -147.25  30.0  2
 BNM  Var_02    C22  C21  C20  C19    24.72  30.0  1
 BNM  Var_03    C21  C22  C23  C19   -24.71  30.0  1
 BNM  Var_04    C23  C22  C21  C20    -0.02  30.0  1
 BNM  Var_05    C26  C27  C25  C02   107.26  30.0  1
 BNM  Var_06    H17  C26  C27  C25  -106.97  30.0  1
 BNM  Var_07    C27  C25  C02  O01   -35.02  30.0  2
 BNM  Var_08    O16  S15  C14  C13  -163.93  30.0  2
 BNM  Var_09    C19  N18  S15  C14    64.78  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BNM  chir_01  C19  C20  N18  C23  positiv
 BNM  chir_02  C25  C27  C26  C02  both

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
 BNM  plan-1  C06  0.020
 BNM  plan-1  C07  0.020
 BNM  plan-1  C08  0.020
 BNM  plan-1  S09  0.020
 BNM  plan-1  C10  0.020
 BNM  plan-1  O11  0.020
 BNM  plan-1  N12  0.020
 BNM  plan-1  H3   0.020
 BNM  plan-1  H21  0.020
 BNM  plan-2  O01  0.020
 BNM  plan-2  C02  0.020
 BNM  plan-2  N03  0.020
 BNM  plan-2  C04  0.020
 BNM  plan-2  C25  0.020
 BNM  plan-2  H1   0.020
 BNM  plan-3  N03  0.020
 BNM  plan-3  C04  0.020
 BNM  plan-3  C05  0.020
 BNM  plan-3  C06  0.020
 BNM  plan-3  C07  0.020
 BNM  plan-3  C13  0.020
 BNM  plan-3  C14  0.020
 BNM  plan-3  S15  0.020
 BNM  plan-3  C24  0.020
 BNM  plan-3  H2   0.020
 BNM  plan-3  H4   0.020
 BNM  plan-3  H15  0.020

