# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 10:58:06 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 4-chloranyl-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c(nc2ccc(cc12)C(F)(F)F)[C@@H](C)N[S](=O)(=O)c3ccc(Cl)cc3
#
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
 D7E  D7E  4-chloranyl-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]benzenesulfonamide  ligand  45  28  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_D7E
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
 D7E  C1    C   CH3   0  -0.659  -0.6969   3.0331  -0.3550
 D7E  C2    C   CH2   0  -0.349  -0.7034   1.6361  -0.9492
 D7E  N3    N   NR5   0  -0.548  -1.2425   0.6384  -0.0416
 D7E  C4    C   CR56  0   0.368  -2.5444   0.2060  -0.0201
 D7E  C5    C   CR16  0  -0.356  -3.6445   0.5333  -0.8002
 D7E  C6    C   CR6   0  -0.215  -4.8288  -0.1185  -0.5002
 D7E  C7    C   CR16  0  -0.284  -4.9101  -1.0608   0.5416
 D7E  C8    C   CR16  0  -0.319  -3.8088  -1.3720   1.3104
 D7E  C9    C   CR56  0   0.139  -2.6052  -0.7262   1.0267
 D7E  N10   N   N     0  -0.460  -1.3800  -0.8388   1.6210
 D7E  C11   C   CR5   0   0.551  -0.6056  -0.0193   0.9639
 D7E  C12   C   CH1   0  -0.244   0.8329   0.2142   1.3249
 D7E  C14   C   CH3   0  -0.675   0.9352   0.9413   2.6610
 D7E  N15   N   NC1   0  -0.722   1.5205  -1.0676   1.4305
 D7E  S16   S   S     0   1.379   2.0562  -1.7947   0.0611
 D7E  O17   O   OS    0  -0.644   2.5835  -3.0867   0.4576
 D7E  O18   O   OS    0  -0.641   0.9780  -1.6929  -0.9076
 D7E  C19   C   CR6   0  -0.185   3.4036  -0.8070  -0.5353
 D7E  C20   C   CR16  0  -0.242   4.6285  -0.8802   0.1182
 D7E  C21   C   CR16  0  -0.195   5.6788  -0.0894  -0.3113
 D7E  C22   C   CR6   0  -0.030   5.4879   0.7630  -1.3913
 D7E  C23   C   CR16  0  -0.192   4.2710   0.8343  -2.0500
 D7E  C24   C   CR16  0  -0.249   3.2193   0.0410  -1.6171
 D7E  CL25  CL  CL    0  -0.101   6.7973   1.7513  -1.9261
 D7E  C26   C   CT    0   1.047  -6.0711   0.1652  -1.2795
 D7E  F27   F   F     0  -0.316  -6.5459  -0.9361  -1.8832
 D7E  F28   F   F     0  -0.316  -7.0617   0.6148  -0.4923
 D7E  F29   F   F     0  -0.303  -5.8892   1.0826  -2.2348
 D7E  H11C  H   HCH3  0   0.236  -0.0406   3.0999   0.5132
 D7E  H12C  H   HCH3  0   0.250  -0.3389   3.7442  -1.0984
 D7E  H13C  H   HCH3  0   0.241  -1.6980   3.3361  -0.0496
 D7E  H21C  H   HCH2  0   0.281  -1.3072   1.6095  -1.8552
 D7E  H22C  H   HCH2  0   0.262   0.2987   1.3327  -1.2493
 D7E  H5    H   HCR6  0   0.285  -3.5756   1.2627  -1.5956
 D7E  H7    H   HCR6  0   0.270  -5.8506  -1.5545   0.7507
 D7E  H8    H   HCR6  0   0.265  -3.8761  -2.0961   2.1113
 D7E  H12   H   HCH1  0   0.277   1.3112   0.8484   0.5698
 D7E  H141  H   HCH3  0   0.260   1.9783   1.1434   2.9033
 D7E  H142  H   HCH3  0   0.262   0.4115   1.8945   2.6104
 D7E  H143  H   HCH3  0   0.254   0.4908   0.3484   3.4592
 D7E  H15   H   HNC1  0   0.429   2.1425  -1.1743   2.2244
 D7E  H20   H   HCR6  0   0.298   4.7785  -1.5474   0.9567
 D7E  H24   H   HCR6  0   0.298   2.2746   0.0860  -2.1409
 D7E  H21   H   HCR6  0   0.297   6.6357  -0.1400   0.1890
 D7E  H23   H   HCR6  0   0.298   4.1379   1.4964  -2.8939

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
 D7E  C1   C2    single    1.518  0.020  1.518
 D7E  C2   N3    single    1.452  0.020  1.452
 D7E  N3   C4    aromatic  1.372  0.020  1.372
 D7E  N3   C11   aromatic  1.360  0.020  1.360
 D7E  C4   C5    aromatic  1.388  0.020  1.388
 D7E  C4   C9    aromatic  1.403  0.020  1.403
 D7E  C5   C6    aromatic  1.385  0.020  1.385
 D7E  C6   C7    aromatic  1.407  0.020  1.407
 D7E  C6   C26   single    1.494  0.020  1.494
 D7E  C7   C8    aromatic  1.379  0.020  1.379
 D7E  C8   C9    aromatic  1.395  0.020  1.395
 D7E  C9   N10   aromatic  1.366  0.020  1.366
 D7E  N10  C11   aromatic  1.305  0.020  1.305
 D7E  C11  C12   single    1.501  0.020  1.501
 D7E  C12  C14   single    1.525  0.020  1.525
 D7E  C12  N15   single    1.458  0.020  1.458
 D7E  N15  S16   single    1.640  0.020  1.640
 D7E  S16  O17   double    1.451  0.020  1.451
 D7E  S16  O18   double    1.453  0.020  1.453
 D7E  S16  C19   single    1.774  0.020  1.774
 D7E  C19  C20   aromatic  1.390  0.020  1.390
 D7E  C19  C24   aromatic  1.387  0.020  1.387
 D7E  C20  C21   aromatic  1.383  0.020  1.383
 D7E  C21  C22   aromatic  1.389  0.020  1.389
 D7E  C22  C23   aromatic  1.386  0.020  1.386
 D7E  C22  CL25  single    1.725  0.020  1.725
 D7E  C23  C24   aromatic  1.387  0.020  1.387
 D7E  C26  F27   single    1.343  0.020  1.343
 D7E  C26  F28   single    1.343  0.020  1.343
 D7E  C26  F29   single    1.337  0.020  1.337
 D7E  C1   H11C  single    0.970  0.020  1.090
 D7E  C1   H12C  single    0.970  0.020  1.090
 D7E  C1   H13C  single    0.970  0.020  1.090
 D7E  C2   H21C  single    0.970  0.020  1.090
 D7E  C2   H22C  single    0.970  0.020  1.090
 D7E  C5   H5    single    0.930  0.020  1.080
 D7E  C7   H7    single    0.930  0.020  1.080
 D7E  C8   H8    single    0.930  0.020  1.080
 D7E  C12  H12   single    0.970  0.020  1.090
 D7E  C14  H141  single    0.970  0.020  1.090
 D7E  C14  H142  single    0.970  0.020  1.090
 D7E  C14  H143  single    0.970  0.020  1.090
 D7E  N15  H15   single    0.890  0.020  1.040
 D7E  C20  H20   single    0.930  0.020  1.080
 D7E  C24  H24   single    0.930  0.020  1.080
 D7E  C21  H21   single    0.930  0.020  1.080
 D7E  C23  H23   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
 D7E  H13C  C1   H12C  108.16  3.000
 D7E  H13C  C1   H11C  108.23  3.000
 D7E  H12C  C1   H11C  107.80  3.000
 D7E  H13C  C1   C2    111.20  3.000
 D7E  H12C  C1   C2    109.57  3.000
 D7E  H11C  C1   C2    111.75  3.000
 D7E  H22C  C2   H21C  105.91  3.000
 D7E  H22C  C2   N3    108.81  3.000
 D7E  H21C  C2   N3    107.29  3.000
 D7E  H22C  C2   C1    111.11  3.000
 D7E  H21C  C2   C1    110.51  3.000
 D7E  N3    C2   C1    112.90  3.000
 D7E  C11   N3   C4    106.28  3.000
 D7E  C11   N3   C2    128.34  3.000
 D7E  C4    N3   C2    125.35  3.000
 D7E  C9    C4   C5    122.80  3.000
 D7E  C9    C4   N3    105.20  3.000
 D7E  C5    C4   N3    131.99  3.000
 D7E  H5    C5   C6    122.10  3.000
 D7E  H5    C5   C4    121.47  3.000
 D7E  C6    C5   C4    116.43  3.000
 D7E  C26   C6   C7    117.74  3.000
 D7E  C26   C6   C5    120.59  3.000
 D7E  C7    C6   C5    121.67  3.000
 D7E  H7    C7   C8    118.90  3.000
 D7E  H7    C7   C6    119.91  3.000
 D7E  C8    C7   C6    121.19  3.000
 D7E  H8    C8   C9    120.93  3.000
 D7E  H8    C8   C7    120.95  3.000
 D7E  C9    C8   C7    118.12  3.000
 D7E  N10   C9   C8    130.32  3.000
 D7E  N10   C9   C4    109.90  3.000
 D7E  C8    C9   C4    119.78  3.000
 D7E  C11   N10  C9    105.15  3.000
 D7E  C12   C11  N10   123.03  3.000
 D7E  C12   C11  N3    123.46  3.000
 D7E  N10   C11  N3    113.46  3.000
 D7E  H12   C12  N15   110.65  3.000
 D7E  H12   C12  C14   107.37  3.000
 D7E  N15   C12  C14   108.91  3.000
 D7E  H12   C12  C11   110.03  3.000
 D7E  N15   C12  C11   109.42  3.000
 D7E  C14   C12  C11   110.44  3.000
 D7E  H143  C14  H142  108.33  3.000
 D7E  H143  C14  H141  109.18  3.000
 D7E  H142  C14  H141  107.96  3.000
 D7E  H143  C14  C12   110.81  3.000
 D7E  H142  C14  C12   110.15  3.000
 D7E  H141  C14  C12   110.33  3.000
 D7E  H15   N15  S16   113.99  3.000
 D7E  H15   N15  C12   116.00  3.000
 D7E  S16   N15  C12   118.89  3.000
 D7E  C19   S16  O18   107.49  3.000
 D7E  C19   S16  O17   108.16  3.000
 D7E  O18   S16  O17   120.95  3.000
 D7E  C19   S16  N15   106.38  3.000
 D7E  O18   S16  N15   106.45  3.000
 D7E  O17   S16  N15   106.58  3.000
 D7E  C24   C19  C20   121.06  3.000
 D7E  C24   C19  S16   120.12  3.000
 D7E  C20   C19  S16   118.81  3.000
 D7E  H20   C20  C21   119.21  3.000
 D7E  H20   C20  C19   121.26  3.000
 D7E  C21   C20  C19   119.54  3.000
 D7E  H21   C21  C22   120.67  3.000
 D7E  H21   C21  C20   120.12  3.000
 D7E  C22   C21  C20   119.21  3.000
 D7E  CL25  C22  C23   119.32  3.000
 D7E  CL25  C22  C21   119.23  3.000
 D7E  C23   C22  C21   121.46  3.000
 D7E  H23   C23  C24   120.05  3.000
 D7E  H23   C23  C22   120.72  3.000
 D7E  C24   C23  C22   119.23  3.000
 D7E  H24   C24  C23   119.19  3.000
 D7E  H24   C24  C19   121.29  3.000
 D7E  C23   C24  C19   119.51  3.000
 D7E  F29   C26  F28   106.83  3.000
 D7E  F29   C26  F27   106.84  3.000
 D7E  F28   C26  F27   106.11  3.000
 D7E  F29   C26  C6    112.95  3.000
 D7E  F28   C26  C6    111.79  3.000
 D7E  F27   C26  C6    111.90  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
 D7E  CONST_01  C6    C5   C4   N3   180.00   0.0  0
 D7E  CONST_02  C8    C9   C4   N3   180.00   0.0  0
 D7E  CONST_03  N10   C9   C4   N3     0.00   0.0  0
 D7E  CONST_04  C9    N10  C11  N3     0.00   0.0  0
 D7E  CONST_05  N10   C11  N3   C4     0.00   0.0  0
 D7E  CONST_06  C7    C6   C5   C4     0.00   0.0  0
 D7E  CONST_07  C7    C8   C9   C4     0.00   0.0  0
 D7E  CONST_08  C11   N10  C9   C4     0.00   0.0  0
 D7E  CONST_09  C11   N3   C4   C5   180.00   0.0  0
 D7E  CONST_10  C8    C9   C4   C5     0.00   0.0  0
 D7E  CONST_11  N10   C9   C4   C5   180.00   0.0  0
 D7E  CONST_12  C8    C7   C6   C5     0.00   0.0  0
 D7E  CONST_13  C9    C4   C5   C6     0.00   0.0  0
 D7E  CONST_14  C9    C8   C7   C6     0.00   0.0  0
 D7E  CONST_15  N10   C9   C8   C7   180.00   0.0  0
 D7E  CONST_16  C11   N10  C9   C8   180.00   0.0  0
 D7E  CONST_17  C11   N3   C4   C9     0.00   0.0  0
 D7E  CONST_18  C22   C21  C20  C19    0.00   0.0  0
 D7E  CONST_19  C22   C23  C24  C19    0.00   0.0  0
 D7E  CONST_20  C23   C24  C19  C20    0.00   0.0  0
 D7E  CONST_21  C23   C22  C21  C20    0.00   0.0  0
 D7E  CONST_22  C24   C19  C20  C21    0.00   0.0  0
 D7E  CONST_23  C24   C23  C22  C21    0.00   0.0  0
 D7E  CONST_24  C5    C4   N3   C2     0.00   0.0  0
 D7E  CONST_25  C9    C4   N3   C2   180.00   0.0  0
 D7E  CONST_26  N10   C11  N3   C2   180.00   0.0  0
 D7E  CONST_27  C12   C11  N3   C4   180.00   0.0  0
 D7E  CONST_28  C26   C6   C5   C4   180.00   0.0  0
 D7E  CONST_29  C26   C6   C7   C8   180.00   0.0  0
 D7E  CONST_30  C12   C11  N10  C9   180.00   0.0  0
 D7E  CONST_31  C21   C20  C19  S16  180.00   0.0  0
 D7E  CONST_32  C23   C24  C19  S16  180.00   0.0  0
 D7E  CONST_33  CL25  C22  C21  C20  180.00   0.0  0
 D7E  CONST_34  CL25  C22  C23  C24  180.00   0.0  0
 D7E  CONST_35  H5    C5   C4   N3     0.00   0.0  0
 D7E  CONST_36  H8    C8   C9   C4   180.00   0.0  0
 D7E  CONST_37  H7    C7   C6   C5   180.00   0.0  0
 D7E  CONST_38  H21   C21  C20  C19  180.00   0.0  0
 D7E  CONST_39  H23   C23  C24  C19  180.00   0.0  0
 D7E  CONST_40  H24   C24  C19  C20  180.00   0.0  0
 D7E  CONST_41  H20   C20  C21  C22  180.00   0.0  0
 D7E  Var_01    C4    N3   C2   C1    94.79  30.0  2
 D7E  Var_02    F27   C26  C6   C5   120.16  30.0  2
 D7E  Var_03    C20   C19  S16  N15   75.02  30.0  2
 D7E  Var_04    C19   S16  N15  C12   69.68  30.0  3
 D7E  Var_05    H11C  C1   C2   N3    63.92  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
 D7E  chir_01  C12  C11  C14  N15  negativ

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
 D7E  plan-1  S16   0.020
 D7E  plan-1  C19   0.020
 D7E  plan-1  C20   0.020
 D7E  plan-1  C21   0.020
 D7E  plan-1  C22   0.020
 D7E  plan-1  C23   0.020
 D7E  plan-1  C24   0.020
 D7E  plan-1  CL25  0.020
 D7E  plan-1  H20   0.020
 D7E  plan-1  H24   0.020
 D7E  plan-1  H21   0.020
 D7E  plan-1  H23   0.020
 D7E  plan-2  C2    0.020
 D7E  plan-2  N3    0.020
 D7E  plan-2  C4    0.020
 D7E  plan-2  C5    0.020
 D7E  plan-2  C6    0.020
 D7E  plan-2  C7    0.020
 D7E  plan-2  C8    0.020
 D7E  plan-2  C9    0.020
 D7E  plan-2  N10   0.020
 D7E  plan-2  C11   0.020
 D7E  plan-2  C12   0.020
 D7E  plan-2  C26   0.020
 D7E  plan-2  H5    0.020
 D7E  plan-2  H7    0.020
 D7E  plan-2  H8    0.020

