# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 14:50:09 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F
#
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
 92V  92V  1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide  ligand  40  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_92V
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
 92V  C10   C  CR16  0  -0.343  -4.7689   0.1767   1.1388
 92V  C13   C  CH3   0  -0.441  -7.5748  -1.4369  -0.5094
 92V  C21   C  CH2   0  -0.255   4.5327   0.4323  -0.4284
 92V  C22   C  CH2   0  -0.443   5.4920  -0.6567   0.0354
 92V  C01   C  CR5   0  -0.312   0.8556  -0.0732   0.1457
 92V  C02   C  CR5   0   0.174  -0.4187   0.4326  -0.0053
 92V  C05   C  CR15  0  -0.042   0.6492  -1.4303   0.4435
 92V  C06   C  CR6   0   0.276  -2.6951  -0.5908   0.2176
 92V  C07   C  CR16  0  -0.243  -3.3795  -1.4151  -0.6567
 92V  C08   C  CR16  0  -0.386  -4.7662  -1.4518  -0.6402
 92V  C09   C  CR6   0   0.398  -5.4712  -0.6487   0.2556
 92V  C11   C  CR16  0  -0.252  -3.3892   0.1991   1.1255
 92V  C14   C  CT    0   1.084  -0.8391   1.8023  -0.4248
 92V  C18   C  C     0   0.486   2.1425   0.6612   0.1286
 92V  C23   C  CH2   0  -0.555   6.9300  -0.1637  -0.0054
 92V  F15   F  F     0  -0.308  -1.0178   2.6165   0.6206
 92V  F16   F  F     0  -0.295   0.0800   2.3558  -1.2133
 92V  F17   F  F     0  -0.300  -1.9842   1.7830  -1.1111
 92V  N03   N  NR5   0  -0.451  -1.2743  -0.5913   0.2102
 92V  N04   N  N     0  -0.249  -0.6322  -1.7221   0.4859
 92V  N20   N  NH1   0  -0.640   3.1636  -0.0318  -0.3984
 92V  O12   O  O2    0  -0.465  -6.8087  -0.6070   0.3438
 92V  O19   O  O     0  -0.481   2.2393   1.7852   0.5990
 92V  S24   S  S2    0  -0.253   8.0357  -1.5193   0.5096
 92V  H101  H  HCR6  0   0.275  -5.3148   0.7884   1.8454
 92V  H132  H  HCH3  0   0.233  -7.4112  -1.2006  -1.5635
 92V  H131  H  HCH3  0   0.233  -7.3606  -2.4958  -0.3461
 92V  H133  H  HCH3  0   0.264  -8.6172  -1.2486  -0.2667
 92V  H212  H  HCH2  0   0.252   4.6089   1.3040   0.2197
 92V  H211  H  HCH2  0   0.244   4.7961   0.7570  -1.4393
 92V  H221  H  HCH2  0   0.247   5.2293  -0.9643   1.0504
 92V  H222  H  HCH2  0   0.243   5.3889  -1.5359  -0.6074
 92V  H051  H  HCR5  0   0.287   1.3894  -2.1874   0.6541
 92V  H071  H  HCR6  0   0.280  -2.8370  -2.0319  -1.3611
 92V  H081  H  HCR6  0   0.290  -5.2734  -2.1058  -1.3358
 92V  H111  H  HCR6  0   0.282  -2.8588   0.8204   1.8357
 92V  H201  H  HNH1  0   0.408   2.9607  -0.9021  -0.8649
 92V  H232  H  HCH2  0   0.268   7.1960   0.1550  -1.0135
 92V  H231  H  HCH2  0   0.269   7.0629   0.6836   0.6675
 92V  H1    H  HSH1  0   0.224   9.1925  -0.8559   0.4090

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
 92V  C10  C09   aromatic  1.398  0.020  1.398
 92V  C10  C11   aromatic  1.380  0.020  1.380
 92V  C13  O12   single    1.415  0.020  1.415
 92V  C21  C22   single    1.524  0.020  1.524
 92V  C21  N20   single    1.446  0.020  1.446
 92V  C22  C23   single    1.521  0.020  1.521
 92V  C01  C02   aromatic  1.379  0.020  1.379
 92V  C01  C05   aromatic  1.405  0.020  1.405
 92V  C01  C18   single    1.482  0.020  1.482
 92V  C02  C14   single    1.493  0.020  1.493
 92V  C02  N03   aromatic  1.352  0.020  1.352
 92V  C05  N04   aromatic  1.315  0.020  1.315
 92V  C06  C07   aromatic  1.383  0.020  1.383
 92V  C06  C11   aromatic  1.389  0.020  1.389
 92V  C06  N03   single    1.421  0.020  1.421
 92V  C07  C08   aromatic  1.387  0.020  1.387
 92V  C08  C09   aromatic  1.394  0.020  1.394
 92V  C09  O12   single    1.341  0.020  1.341
 92V  C14  F15   single    1.337  0.020  1.337
 92V  C14  F16   single    1.332  0.020  1.332
 92V  C14  F17   single    1.335  0.020  1.335
 92V  C18  N20   single    1.342  0.020  1.342
 92V  C18  O19   double    1.222  0.020  1.222
 92V  C23  S24   single    1.824  0.020  1.824
 92V  N03  N04   aromatic  1.329  0.020  1.329
 92V  C10  H101  single    0.930  0.020  1.080
 92V  C13  H132  single    0.970  0.020  1.090
 92V  C13  H131  single    0.970  0.020  1.090
 92V  C13  H133  single    0.970  0.020  1.090
 92V  C21  H212  single    0.970  0.020  1.090
 92V  C21  H211  single    0.970  0.020  1.090
 92V  C22  H221  single    0.970  0.020  1.090
 92V  C22  H222  single    0.970  0.020  1.090
 92V  C05  H051  single    0.930  0.020  1.080
 92V  C07  H071  single    0.930  0.020  1.080
 92V  C08  H081  single    0.930  0.020  1.080
 92V  C11  H111  single    0.930  0.020  1.080
 92V  C23  H232  single    0.970  0.020  1.090
 92V  C23  H231  single    0.970  0.020  1.090
 92V  N20  H201  single    0.860  0.020  1.020
 92V  S24  H1    single    1.200  0.020  1.300

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
 92V  H101  C10  C11   120.09  3.000
 92V  H101  C10  C09   119.52  3.000
 92V  C11   C10  C09   120.39  3.000
 92V  H133  C13  H131  108.82  3.000
 92V  H133  C13  H132  108.76  3.000
 92V  H131  C13  H132  108.93  3.000
 92V  H133  C13  O12   106.44  3.000
 92V  H131  C13  O12   111.84  3.000
 92V  H132  C13  O12   111.94  3.000
 92V  H211  C21  H212  107.19  3.000
 92V  H211  C21  N20   110.02  3.000
 92V  H212  C21  N20   108.11  3.000
 92V  H211  C21  C22   109.99  3.000
 92V  H212  C21  C22   110.30  3.000
 92V  N20   C21  C22   111.12  3.000
 92V  H222  C22  H221  107.27  3.000
 92V  H222  C22  C23   109.50  3.000
 92V  H221  C22  C23   110.09  3.000
 92V  H222  C22  C21   109.65  3.000
 92V  H221  C22  C21   109.43  3.000
 92V  C23   C22  C21   110.82  3.000
 92V  C18   C01  C05   127.51  3.000
 92V  C18   C01  C02   128.27  3.000
 92V  C05   C01  C02   103.99  3.000
 92V  N03   C02  C14   124.16  3.000
 92V  N03   C02  C01   106.83  3.000
 92V  C14   C02  C01   128.86  3.000
 92V  H051  C05  N04   120.42  3.000
 92V  H051  C05  C01   128.18  3.000
 92V  N04   C05  C01   111.37  3.000
 92V  N03   C06  C11   120.22  3.000
 92V  N03   C06  C07   119.43  3.000
 92V  C11   C06  C07   120.32  3.000
 92V  H071  C07  C08   119.59  3.000
 92V  H071  C07  C06   120.21  3.000
 92V  C08   C07  C06   120.20  3.000
 92V  H081  C08  C09   121.64  3.000
 92V  H081  C08  C07   118.51  3.000
 92V  C09   C08  C07   119.85  3.000
 92V  O12   C09  C08   124.36  3.000
 92V  O12   C09  C10   116.18  3.000
 92V  C08   C09  C10   119.46  3.000
 92V  H111  C11  C06   120.68  3.000
 92V  H111  C11  C10   119.54  3.000
 92V  C06   C11  C10   119.77  3.000
 92V  F17   C14  F16   107.07  3.000
 92V  F17   C14  F15   107.23  3.000
 92V  F16   C14  F15   107.59  3.000
 92V  F17   C14  C02   111.88  3.000
 92V  F16   C14  C02   110.69  3.000
 92V  F15   C14  C02   112.13  3.000
 92V  O19   C18  N20   124.46  3.000
 92V  O19   C18  C01   121.34  3.000
 92V  N20   C18  C01   114.17  3.000
 92V  H231  C23  H232  108.29  3.000
 92V  H231  C23  S24   109.24  3.000
 92V  H232  C23  S24   109.30  3.000
 92V  H231  C23  C22   110.53  3.000
 92V  H232  C23  C22   110.51  3.000
 92V  S24   C23  C22   108.96  3.000
 92V  N04   N03  C06   118.83  3.000
 92V  N04   N03  C02   111.82  3.000
 92V  C06   N03  C02   129.32  3.000
 92V  N03   N04  C05   105.98  3.000
 92V  H201  N20  C18   118.32  3.000
 92V  H201  N20  C21   117.27  3.000
 92V  C18   N20  C21   124.25  3.000
 92V  C09   O12  C13   118.81  3.000
 92V  H1    S24  C23    97.73  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
 92V  CONST_01  C07   C08  C09  C10     0.00   0.0  0
 92V  CONST_02  C07   C06  C11  C10     0.00   0.0  0
 92V  CONST_03  N03   C06  C11  C10   180.00   0.0  0
 92V  CONST_04  C06   N03  C02  C01   180.00   0.0  0
 92V  CONST_05  N04   N03  C02  C01     0.00   0.0  0
 92V  CONST_06  N03   N04  C05  C01     0.00   0.0  0
 92V  CONST_07  N04   C05  C01  C02     0.00   0.0  0
 92V  CONST_10  C05   N04  N03  C02     0.00   0.0  0
 92V  CONST_11  N03   C02  C01  C05     0.00   0.0  0
 92V  CONST_12  C06   N03  N04  C05   180.00   0.0  0
 92V  CONST_13  C09   C08  C07  C06     0.00   0.0  0
 92V  CONST_14  C09   C10  C11  C06     0.00   0.0  0
 92V  CONST_16  C11   C06  C07  C08     0.00   0.0  0
 92V  CONST_17  N03   C06  C07  C08   180.00   0.0  0
 92V  CONST_18  C11   C10  C09  C08     0.00   0.0  0
 92V  CONST_20  C14   C02  C01  C05   180.00   0.0  0
 92V  CONST_21  C14   C02  N03  C06     0.00   0.0  0
 92V  CONST_22  O12   C09  C08  C07   180.00   0.0  0
 92V  CONST_23  O12   C09  C10  C11   180.00   0.0  0
 92V  CONST_24  N04   N03  C02  C14   180.00   0.0  0
 92V  CONST_25  N03   C02  C01  C18   180.00   0.0  0
 92V  CONST_26  N04   C05  C01  C18   180.00   0.0  0
 92V  CONST_27  H081  C08  C09  C10   180.00   0.0  0
 92V  CONST_28  H051  C05  C01  C02   180.00   0.0  0
 92V  CONST_29  H101  C10  C11  C06   180.00   0.0  0
 92V  CONST_30  H111  C11  C06  C07   180.00   0.0  0
 92V  CONST_31  H071  C07  C08  C09   180.00   0.0  0
 92V  CONST_32  C01   C18  N20  C21   180.00   0.0  0
 92V  CONST_33  H201  N20  C18  C01     0.00   0.0  0
 92V  CONST_34  O19   C18  N20  C21     0.00   0.0  0
 92V  Var_01    C08   C09  O12  C13     0.77  30.0  2
 92V  Var_02    F15   C14  C02  C01   -91.97  30.0  2
 92V  Var_03    N20   C18  C01  C02  -146.28  30.0  2
 92V  Var_04    H132  C13  O12  C09   -61.63  30.0  3
 92V  Var_05    S24   C23  C22  C21  -178.30  30.0  3
 92V  Var_06    C18   N20  C21  C22   133.00  30.0  3
 92V  Var_07    N20   C21  C22  C23   179.71  30.0  1

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
 92V  plan-1  C01   0.020
 92V  plan-1  C02   0.020
 92V  plan-1  C05   0.020
 92V  plan-1  C06   0.020
 92V  plan-1  C14   0.020
 92V  plan-1  C18   0.020
 92V  plan-1  N03   0.020
 92V  plan-1  N04   0.020
 92V  plan-1  H051  0.020
 92V  plan-2  C10   0.020
 92V  plan-2  C06   0.020
 92V  plan-2  C07   0.020
 92V  plan-2  C08   0.020
 92V  plan-2  C09   0.020
 92V  plan-2  C11   0.020
 92V  plan-2  N03   0.020
 92V  plan-2  O12   0.020
 92V  plan-2  H101  0.020
 92V  plan-2  H071  0.020
 92V  plan-2  H081  0.020
 92V  plan-2  H111  0.020
 92V  plan-3  C21   0.020
 92V  plan-3  C01   0.020
 92V  plan-3  C18   0.020
 92V  plan-3  N20   0.020
 92V  plan-3  O19   0.020
 92V  plan-3  H201  0.020

