# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:01:06 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)NC(=O)NC2CCN(CC2)c3nccc(n3)C(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
 HV9  HV9  4-methyl-N-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}carbamoyl)benzene-1-sulfonamide  ligand  50  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV9
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
 HV9  C01  C  CH3   0  -0.722   4.5285   4.7888  -0.3320
 HV9  C02  C  CR6   0   0.113   4.6674   3.3289  -0.0255
 HV9  C03  C  CR16  0  -0.293   5.0183   2.4203  -1.0217
 HV9  C04  C  CR16  0  -0.195   5.1139   1.0638  -0.7560
 HV9  C05  C  CR6   0  -0.221   4.8614   0.6126   0.5303
 HV9  S06  S  S     0   1.393   4.9914  -1.1041   0.9088
 HV9  O07  O  OS    0  -0.653   5.5081  -1.2519   2.2586
 HV9  N08  N  NC1   0  -0.846   3.4180  -1.6394   1.0341
 HV9  C09  C  C     0   0.782   2.5146  -1.5478  -0.0209
 HV9  N10  N  NH1   0  -0.672   1.2632  -1.9179   0.3021
 HV9  C11  C  CH1   0  -0.068   0.1536  -1.7753  -0.6197
 HV9  C12  C  CH2   0  -0.445  -0.8887  -2.8584  -0.3573
 HV9  C13  C  CH2   0  -0.331  -2.0882  -2.6746  -1.2816
 HV9  N14  N  NT    0  -0.485  -2.6410  -1.3401  -1.1422
 HV9  C15  C  CR6   0   0.648  -3.7441  -1.0982  -0.4027
 HV9  N16  N  N     0  -0.487  -4.0620   0.1750  -0.1468
 HV9  C17  C  CR6   0   0.046  -5.1565   0.3907   0.5530
 HV9  C18  C  CT    0   1.053  -5.4430   1.8511   0.7985
 HV9  F19  F  F     0  -0.308  -5.6136   2.5053  -0.3533
 HV9  F20  F  F     0  -0.299  -6.5429   2.0340   1.5304
 HV9  F21  F  F     0  -0.307  -4.4297   2.4362   1.4412
 HV9  C22  C  CR16  0  -0.398  -5.9771  -0.6105   1.0291
 HV9  C23  C  CR16  0   0.005  -5.5560  -1.8974   0.7064
 HV9  N24  N  N     0  -0.458  -4.4690  -2.1509   0.0114
 HV9  C25  C  CH2   0  -0.333  -1.6874  -0.2935  -1.4637
 HV9  C26  C  CH2   0  -0.432  -0.4744  -0.3833  -0.5442
 HV9  O27  O  O     0  -0.496   2.8745  -1.1766  -1.1224
 HV9  O28  O  OS    0  -0.631   5.6482  -1.7830  -0.1882
 HV9  C29  C  CR16  0  -0.210   4.5206   1.4958   1.5477
 HV9  C30  C  CR16  0  -0.288   4.4236   2.8457   1.2606
 HV9  H1   H  HCH3  0   0.259   3.4970   5.0234  -0.6025
 HV9  H2   H  HCH3  0   0.251   4.7863   5.4052   0.5281
 HV9  H3   H  HCH3  0   0.251   5.1593   5.0853  -1.1687
 HV9  H4   H  HCR6  0   0.264   5.2224   2.7757  -2.0241
 HV9  H5   H  HCR6  0   0.279   5.3843   0.3766  -1.5447
 HV9  H6   H  HNC1  0   0.438   3.1062  -1.8359   1.9773
 HV9  H7   H  HNH1  0   0.402   1.0382  -2.1066   1.2669
 HV9  H8   H  HCH1  0   0.252   0.5460  -1.9239  -1.6290
 HV9  H9   H  HCH2  0   0.256  -0.4528  -3.8463  -0.5189
 HV9  H10  H  HCH2  0   0.235  -1.2278  -2.8158   0.6831
 HV9  H11  H  HCH2  0   0.249  -1.7773  -2.8044  -2.3226
 HV9  H12  H  HCH2  0   0.278  -2.8529  -3.4168  -1.0761
 HV9  H13  H  HCR6  0   0.285  -6.8712  -0.4369   1.6063
 HV9  H14  H  HCR6  0   0.282  -6.1325  -2.7562   1.0321
 HV9  H15  H  HCH2  0   0.249  -1.3750  -0.4308  -2.5037
 HV9  H16  H  HCH2  0   0.279  -2.1632   0.6794  -1.3913
 HV9  H17  H  HCH2  0   0.232  -0.7783  -0.1699   0.4853
 HV9  H18  H  HCH2  0   0.249   0.2610   0.3717  -0.8305
 HV9  H19  H  HCR6  0   0.284   4.3317   1.1466   2.5543
 HV9  H20  H  HCR6  0   0.264   4.1619   3.5359   2.0532

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
 HV9  F19  C18  single    1.336  0.020  1.336
 HV9  F20  C18  single    1.334  0.020  1.334
 HV9  F21  C18  single    1.335  0.020  1.335
 HV9  C18  C17  single    1.508  0.020  1.508
 HV9  C22  C17  aromatic  1.379  0.020  1.379
 HV9  C22  C23  aromatic  1.392  0.020  1.392
 HV9  C17  N16  aromatic  1.317  0.020  1.317
 HV9  N16  C15  aromatic  1.337  0.020  1.337
 HV9  C23  N24  aromatic  1.315  0.020  1.315
 HV9  C15  N24  aromatic  1.344  0.020  1.344
 HV9  C15  N14  single    1.350  0.020  1.350
 HV9  C25  N14  single    1.452  0.020  1.452
 HV9  C25  C26  single    1.525  0.020  1.525
 HV9  N14  C13  single    1.451  0.020  1.451
 HV9  C26  C11  single    1.529  0.020  1.529
 HV9  C13  C12  single    1.525  0.020  1.525
 HV9  C11  C12  single    1.526  0.020  1.526
 HV9  C11  N10  single    1.450  0.020  1.450
 HV9  N10  C09  single    1.344  0.020  1.344
 HV9  C09  O27  double    1.217  0.020  1.217
 HV9  C09  N08  single    1.392  0.020  1.392
 HV9  N08  S06  single    1.667  0.020  1.667
 HV9  O07  S06  double    1.453  0.020  1.453
 HV9  S06  O28  double    1.448  0.020  1.448
 HV9  S06  C05  single    1.763  0.020  1.763
 HV9  C05  C29  aromatic  1.390  0.020  1.390
 HV9  C05  C04  aromatic  1.386  0.020  1.386
 HV9  C29  C30  aromatic  1.384  0.020  1.384
 HV9  C04  C03  aromatic  1.386  0.020  1.386
 HV9  C30  C02  aromatic  1.395  0.020  1.395
 HV9  C03  C02  aromatic  1.393  0.020  1.393
 HV9  C02  C01  single    1.498  0.020  1.498
 HV9  C01  H1   single    0.970  0.020  1.090
 HV9  C01  H2   single    0.970  0.020  1.090
 HV9  C01  H3   single    0.970  0.020  1.090
 HV9  C03  H4   single    0.930  0.020  1.080
 HV9  C04  H5   single    0.930  0.020  1.080
 HV9  N08  H6   single    0.860  0.020  1.020
 HV9  N10  H7   single    0.860  0.020  1.020
 HV9  C11  H8   single    0.970  0.020  1.090
 HV9  C12  H9   single    0.970  0.020  1.090
 HV9  C12  H10  single    0.970  0.020  1.090
 HV9  C13  H11  single    0.970  0.020  1.090
 HV9  C13  H12  single    0.970  0.020  1.090
 HV9  C22  H13  single    0.930  0.020  1.080
 HV9  C23  H14  single    0.930  0.020  1.080
 HV9  C25  H15  single    0.970  0.020  1.090
 HV9  C25  H16  single    0.970  0.020  1.090
 HV9  C26  H17  single    0.970  0.020  1.090
 HV9  C26  H18  single    0.970  0.020  1.090
 HV9  C29  H19  single    0.930  0.020  1.080
 HV9  C30  H20  single    0.930  0.020  1.080

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
 HV9  H3   C01  H2   108.39  3.000
 HV9  H3   C01  H1   107.37  3.000
 HV9  H2   C01  H1   107.32  3.000
 HV9  H3   C01  C02  111.64  3.000
 HV9  H2   C01  C02  111.59  3.000
 HV9  H1   C01  C02  110.34  3.000
 HV9  C30  C02  C03  118.50  3.000
 HV9  C03  C02  C01  120.83  3.000
 HV9  C30  C02  C01  120.65  3.000
 HV9  H4   C03  C04  119.06  3.000
 HV9  H4   C03  C02  119.69  3.000
 HV9  C04  C03  C02  121.25  3.000
 HV9  H5   C04  C05  121.06  3.000
 HV9  H5   C04  C03  119.99  3.000
 HV9  C05  C04  C03  118.95  3.000
 HV9  C29  C05  S06  118.67  3.000
 HV9  C29  C05  C04  121.14  3.000
 HV9  S06  C05  C04  120.18  3.000
 HV9  O28  S06  N08  109.55  3.000
 HV9  O28  S06  O07  119.67  3.000
 HV9  N08  S06  O07  103.49  3.000
 HV9  O28  S06  C05  109.11  3.000
 HV9  O07  S06  C05  108.96  3.000
 HV9  N08  S06  C05  105.03  3.000
 HV9  H6   N08  C09  121.25  3.000
 HV9  H6   N08  S06  115.03  3.000
 HV9  C09  N08  S06  122.31  3.000
 HV9  O27  C09  N10  125.23  3.000
 HV9  O27  C09  N08  120.94  3.000
 HV9  N10  C09  N08  113.82  3.000
 HV9  H7   N10  C11  117.12  3.000
 HV9  H7   N10  C09  119.28  3.000
 HV9  C11  N10  C09  122.19  3.000
 HV9  H8   C11  C26  108.47  3.000
 HV9  H8   C11  C12  107.91  3.000
 HV9  C26  C11  C12  110.93  3.000
 HV9  H8   C11  N10  107.40  3.000
 HV9  C12  C11  N10  110.10  3.000
 HV9  C26  C11  N10  111.87  3.000
 HV9  H10  C12  H9   107.42  3.000
 HV9  H10  C12  C13  109.12  3.000
 HV9  H9   C12  C13  109.47  3.000
 HV9  H10  C12  C11  110.32  3.000
 HV9  H9   C12  C11  110.13  3.000
 HV9  C13  C12  C11  110.33  3.000
 HV9  H12  C13  H11  107.42  3.000
 HV9  H12  C13  N14  110.02  3.000
 HV9  H11  C13  N14  107.98  3.000
 HV9  H12  C13  C12  110.91  3.000
 HV9  H11  C13  C12  109.80  3.000
 HV9  N14  C13  C12  110.62  3.000
 HV9  C25  N14  C15  121.93  3.000
 HV9  C25  N14  C13  113.04  3.000
 HV9  C15  N14  C13  121.92  3.000
 HV9  N24  C15  N16  123.98  3.000
 HV9  N24  C15  N14  117.99  3.000
 HV9  N16  C15  N14  118.02  3.000
 HV9  C17  N16  C15  117.09  3.000
 HV9  C22  C17  C18  122.25  3.000
 HV9  C22  C17  N16  123.98  3.000
 HV9  C18  C17  N16  113.77  3.000
 HV9  F21  C18  F20  107.56  3.000
 HV9  F21  C18  F19  107.30  3.000
 HV9  F20  C18  F19  107.50  3.000
 HV9  F21  C18  C17  111.01  3.000
 HV9  F20  C18  C17  112.26  3.000
 HV9  F19  C18  C17  110.98  3.000
 HV9  H13  C22  C23  121.59  3.000
 HV9  H13  C22  C17  124.13  3.000
 HV9  C23  C22  C17  114.28  3.000
 HV9  H14  C23  N24  116.46  3.000
 HV9  H14  C23  C22  120.12  3.000
 HV9  N24  C23  C22  123.43  3.000
 HV9  C23  N24  C15  117.25  3.000
 HV9  H16  C25  H15  107.52  3.000
 HV9  H16  C25  C26  111.18  3.000
 HV9  H15  C25  C26  109.79  3.000
 HV9  H16  C25  N14  110.09  3.000
 HV9  H15  C25  N14  107.90  3.000
 HV9  C26  C25  N14  110.27  3.000
 HV9  H18  C26  H17  107.38  3.000
 HV9  H18  C26  C25  109.68  3.000
 HV9  H17  C26  C25  109.57  3.000
 HV9  H18  C26  C11  109.87  3.000
 HV9  H17  C26  C11  109.76  3.000
 HV9  C25  C26  C11  110.52  3.000
 HV9  H19  C29  C30  119.71  3.000
 HV9  H19  C29  C05  121.25  3.000
 HV9  C30  C29  C05  119.04  3.000
 HV9  H20  C30  C29  119.13  3.000
 HV9  H20  C30  C02  119.74  3.000
 HV9  C29  C30  C02  121.12  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
 HV9  CONST_01  C05  C29  C30  C02     0.00   0.0  0
 HV9  CONST_02  C05  C04  C03  C02     0.00   0.0  0
 HV9  CONST_03  C29  C05  C04  C03     0.00   0.0  0
 HV9  CONST_04  C29  C30  C02  C03     0.00   0.0  0
 HV9  CONST_05  C30  C29  C05  C04     0.00   0.0  0
 HV9  CONST_06  C30  C02  C03  C04     0.00   0.0  0
 HV9  CONST_07  C22  C17  N16  C15     0.00   0.0  0
 HV9  CONST_08  C22  C23  N24  C15     0.00   0.0  0
 HV9  CONST_09  C23  C22  C17  N16     0.00   0.0  0
 HV9  CONST_10  C23  N24  C15  N16     0.00   0.0  0
 HV9  CONST_11  N24  C23  C22  C17     0.00   0.0  0
 HV9  CONST_12  N24  C15  N16  C17     0.00   0.0  0
 HV9  CONST_13  C17  N16  C15  N14   180.00   0.0  0
 HV9  CONST_14  C23  N24  C15  N14   180.00   0.0  0
 HV9  CONST_15  C29  C30  C02  C01   180.00   0.0  0
 HV9  CONST_16  C04  C03  C02  C01   180.00   0.0  0
 HV9  CONST_17  S06  C05  C04  C03   180.00   0.0  0
 HV9  CONST_18  C30  C29  C05  S06   180.00   0.0  0
 HV9  CONST_19  C18  C17  N16  C15   180.00   0.0  0
 HV9  CONST_20  C23  C22  C17  C18   180.00   0.0  0
 HV9  CONST_21  H19  C29  C30  C02   180.00   0.0  0
 HV9  CONST_22  H5   C04  C03  C02   180.00   0.0  0
 HV9  CONST_23  H20  C30  C02  C03   180.00   0.0  0
 HV9  CONST_24  H4   C03  C04  C05   180.00   0.0  0
 HV9  CONST_25  H14  C23  N24  C15   180.00   0.0  0
 HV9  CONST_26  H13  C22  C17  N16   180.00   0.0  0
 HV9  CONST_27  O27  C09  N10  C11     0.00   0.0  0
 HV9  CONST_28  C11  N10  C09  N08   180.00   0.0  0
 HV9  CONST_29  O27  C09  N08  S06     0.00   0.0  0
 HV9  CONST_30  N10  C09  N08  S06   180.00   0.0  0
 HV9  CONST_31  H7   N10  C09  O27   180.00   0.0  0
 HV9  CONST_32  H6   N08  C09  O27   180.00   0.0  0
 HV9  Var_01    N14  C25  C26  C11    55.54  30.0  1
 HV9  Var_02    N14  C13  C12  C11   -55.40  30.0  1
 HV9  Var_03    C15  N14  C13  C12  -100.59  30.0  1
 HV9  Var_04    N16  C15  N14  C13   169.31  30.0  2
 HV9  Var_05    C26  C25  N14  C13   -59.75  30.0  1
 HV9  Var_06    N08  S06  C05  C04  -104.98  30.0  2
 HV9  Var_07    F19  C18  C17  N16    60.85  30.0  2
 HV9  Var_08    H1   C01  C02  C03    91.62  30.0  2
 HV9  Var_09    C09  N08  S06  C05    59.57  30.0  1

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
 HV9  chir_01  C11  C26  C12  N10  positiv

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
 HV9  plan-1  C01  0.020
 HV9  plan-1  C02  0.020
 HV9  plan-1  C03  0.020
 HV9  plan-1  C04  0.020
 HV9  plan-1  C05  0.020
 HV9  plan-1  S06  0.020
 HV9  plan-1  C29  0.020
 HV9  plan-1  C30  0.020
 HV9  plan-1  H4   0.020
 HV9  plan-1  H5   0.020
 HV9  plan-1  H19  0.020
 HV9  plan-1  H20  0.020
 HV9  plan-2  N14  0.020
 HV9  plan-2  C15  0.020
 HV9  plan-2  N16  0.020
 HV9  plan-2  C17  0.020
 HV9  plan-2  C18  0.020
 HV9  plan-2  C22  0.020
 HV9  plan-2  C23  0.020
 HV9  plan-2  N24  0.020
 HV9  plan-2  H13  0.020
 HV9  plan-2  H14  0.020
 HV9  plan-3  S06  0.020
 HV9  plan-3  N08  0.020
 HV9  plan-3  C09  0.020
 HV9  plan-3  N10  0.020
 HV9  plan-3  C11  0.020
 HV9  plan-3  O27  0.020
 HV9  plan-3  H6   0.020
 HV9  plan-3  H7   0.020

