# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:07:40 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl
#
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
 TQ8  TQ8  N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide  ligand  41  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQ8
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
 TQ8  C1    C   CH1   0  -0.223   0.7560   0.5375  -0.1910
 TQ8  N2    N   NC1   0  -0.700   0.8277  -0.7118  -0.9197
 TQ8  C3    C   CH2   0  -0.536   1.9470   1.4324  -0.5857
 TQ8  C4    C   C     0   0.419  -0.5467   1.2897  -0.4714
 TQ8  O5    O   O     0  -0.344  -1.1262   1.1791  -1.5171
 TQ8  C6    C   CR6   0   0.162   3.2527   0.8425  -0.1381
 TQ8  C7    C   CR16  0  -0.301   4.0200   0.0643  -0.9990
 TQ8  C8    C   CR16  0  -0.304   3.7036   1.0459   1.1636
 TQ8  C9    C   CR16  0  -0.243   5.2141  -0.4993  -0.5690
 TQ8  C10   C   CR16  0  -0.240   4.8949   0.4822   1.5985
 TQ8  C11   C   CR16  0  -0.269   5.6542  -0.2934   0.7317
 TQ8  S12   S   S     0   1.378   0.1667  -2.0706  -0.2456
 TQ8  O13   O   OS    0  -0.654   0.2153  -3.0854  -1.2837
 TQ8  O14   O   OS    0  -0.648   0.8411  -2.2856   1.0222
 TQ8  C15   C   CR6   0   0.118  -4.0976  -0.7142   0.5178
 TQ8  C16   C   CR16  0  -0.288  -3.7314  -1.2585  -0.7123
 TQ8  C17   C   CR16  0  -0.201  -2.4477  -1.7244  -0.9362
 TQ8  C18   C   CR6   0  -0.238  -1.5169  -1.6587   0.0915
 TQ8  C19   C   CR16  0  -0.245  -1.8645  -1.1558   1.3390
 TQ8  C20   C   CR16  0  -0.276  -3.1514  -0.6857   1.5408
 TQ8  C22   C   CH2   0  -0.573  -1.0000   2.2010   0.6422
 TQ8  CL    CL  CL    0  -0.114  -2.5542   2.9702   0.2862
 TQ8  H1    H   HCH1  0   0.305   0.8355   0.3288   0.8791
 TQ8  H2    H   HNC1  0   0.411   0.6014  -0.6266  -1.9063
 TQ8  H31C  H   HCH2  0   0.278   1.9352   1.5730  -1.6687
 TQ8  H32C  H   HCH2  0   0.279   1.8136   2.4222  -0.1426
 TQ8  H221  H   HCH2  0   0.318  -1.0942   1.6331   1.5679
 TQ8  H222  H   HCH2  0   0.326  -0.2531   2.9786   0.8143
 TQ8  H7    H   HCR6  0   0.246   3.6845  -0.0998  -2.0159
 TQ8  H8    H   HCR6  0   0.249   3.1203   1.6554   1.8448
 TQ8  H9    H   HCR6  0   0.255   5.8006  -1.1012  -1.2512
 TQ8  H10   H   HCR6  0   0.255   5.2312   0.6515   2.6134
 TQ8  H11   H   HCR6  0   0.255   6.5855  -0.7314   1.0665
 TQ8  H16   H   HCR6  0   0.265  -4.4566  -1.3064  -1.5147
 TQ8  H20   H   HCR6  0   0.267  -3.4225  -0.2892   2.5114
 TQ8  H211  H   HCH3  0   0.252  -5.8584  -0.4053   1.7156
 TQ8  H212  H   HCH3  0   0.254  -5.4264   0.9472   0.6819
 TQ8  H213  H   HCH3  0   0.250  -6.1703  -0.4843  -0.0215
 TQ8  H17   H   HCR6  0   0.282  -2.1807  -2.1226  -1.9060
 TQ8  H19   H   HCR6  0   0.294  -1.1470  -1.1250   2.1482
 TQ8  C21   C   CH3   0  -0.721  -5.4647  -0.1428   0.7339

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
 TQ8  C1   N2    single    1.448  0.020  1.448
 TQ8  C1   C3    single    1.541  0.020  1.541
 TQ8  C1   C4    single    1.530  0.020  1.530
 TQ8  N2   S12   single    1.655  0.020  1.655
 TQ8  C3   C6    single    1.501  0.020  1.501
 TQ8  C4   O5    double    1.201  0.020  1.201
 TQ8  C4   C22   single    1.509  0.020  1.509
 TQ8  C6   C7    aromatic  1.391  0.020  1.391
 TQ8  C6   C8    aromatic  1.393  0.020  1.393
 TQ8  C7   C9    aromatic  1.389  0.020  1.389
 TQ8  C8   C10   aromatic  1.388  0.020  1.388
 TQ8  C9   C11   aromatic  1.389  0.020  1.389
 TQ8  C10  C11   aromatic  1.389  0.020  1.389
 TQ8  S12  O13   double    1.453  0.020  1.453
 TQ8  S12  O14   double    1.452  0.020  1.452
 TQ8  S12  C18   single    1.766  0.020  1.766
 TQ8  C15  C16   aromatic  1.394  0.020  1.394
 TQ8  C15  C20   aromatic  1.394  0.020  1.394
 TQ8  C15  C21   single    1.497  0.020  1.497
 TQ8  C16  C17   aromatic  1.384  0.020  1.384
 TQ8  C17  C18   aromatic  1.388  0.020  1.388
 TQ8  C18  C19   aromatic  1.389  0.020  1.389
 TQ8  C19  C20   aromatic  1.385  0.020  1.385
 TQ8  C22  CL    single    1.770  0.020  1.770
 TQ8  C1   H1    single    0.970  0.020  1.090
 TQ8  N2   H2    single    0.890  0.020  1.040
 TQ8  C3   H31C  single    0.970  0.020  1.090
 TQ8  C3   H32C  single    0.970  0.020  1.090
 TQ8  C22  H221  single    0.970  0.020  1.090
 TQ8  C22  H222  single    0.970  0.020  1.090
 TQ8  C7   H7    single    0.930  0.020  1.080
 TQ8  C8   H8    single    0.930  0.020  1.080
 TQ8  C9   H9    single    0.930  0.020  1.080
 TQ8  C10  H10   single    0.930  0.020  1.080
 TQ8  C11  H11   single    0.930  0.020  1.080
 TQ8  C16  H16   single    0.930  0.020  1.080
 TQ8  C20  H20   single    0.930  0.020  1.080
 TQ8  C21  H211  single    0.970  0.020  1.090
 TQ8  C21  H212  single    0.970  0.020  1.090
 TQ8  C21  H213  single    0.970  0.020  1.090
 TQ8  C17  H17   single    0.930  0.020  1.080
 TQ8  C19  H19   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
 TQ8  H1    C1   C4    109.58  3.000
 TQ8  H1    C1   C3    107.78  3.000
 TQ8  C4    C1   C3    109.00  3.000
 TQ8  H1    C1   N2    108.92  3.000
 TQ8  C4    C1   N2    111.96  3.000
 TQ8  C3    C1   N2    109.50  3.000
 TQ8  H2    N2   S12   112.06  3.000
 TQ8  H2    N2   C1    113.92  3.000
 TQ8  S12   N2   C1    118.93  3.000
 TQ8  H32C  C3   H31C  106.51  3.000
 TQ8  H32C  C3   C6    109.96  3.000
 TQ8  H31C  C3   C6    110.83  3.000
 TQ8  H32C  C3   C1    109.13  3.000
 TQ8  H31C  C3   C1    108.68  3.000
 TQ8  C6    C3   C1    111.57  3.000
 TQ8  C22   C4   O5    123.61  3.000
 TQ8  C22   C4   C1    114.67  3.000
 TQ8  O5    C4   C1    121.69  3.000
 TQ8  C8    C6   C7    118.79  3.000
 TQ8  C8    C6   C3    120.19  3.000
 TQ8  C7    C6   C3    121.01  3.000
 TQ8  H7    C7   C9    119.70  3.000
 TQ8  H7    C7   C6    119.65  3.000
 TQ8  C9    C7   C6    120.65  3.000
 TQ8  H8    C8   C10   119.55  3.000
 TQ8  H8    C8   C6    119.69  3.000
 TQ8  C10   C8   C6    120.76  3.000
 TQ8  H9    C9   C11   120.08  3.000
 TQ8  H9    C9   C7    119.77  3.000
 TQ8  C11   C9   C7    120.16  3.000
 TQ8  H10   C10  C11   120.17  3.000
 TQ8  H10   C10  C8    119.80  3.000
 TQ8  C11   C10  C8    120.03  3.000
 TQ8  H11   C11  C10   120.22  3.000
 TQ8  H11   C11  C9    120.17  3.000
 TQ8  C10   C11  C9    119.61  3.000
 TQ8  C18   S12  O14   108.10  3.000
 TQ8  C18   S12  O13   109.35  3.000
 TQ8  O14   S12  O13   120.33  3.000
 TQ8  C18   S12  N2    105.49  3.000
 TQ8  O14   S12  N2    106.96  3.000
 TQ8  O13   S12  N2    105.62  3.000
 TQ8  C21   C15  C20   120.41  3.000
 TQ8  C21   C15  C16   121.07  3.000
 TQ8  C20   C15  C16   118.51  3.000
 TQ8  H16   C16  C17   119.12  3.000
 TQ8  H16   C16  C15   119.69  3.000
 TQ8  C17   C16  C15   121.19  3.000
 TQ8  H17   C17  C18   121.04  3.000
 TQ8  H17   C17  C16   119.86  3.000
 TQ8  C18   C17  C16   119.10  3.000
 TQ8  C19   C18  C17   120.94  3.000
 TQ8  C19   C18  S12   119.63  3.000
 TQ8  C17   C18  S12   119.14  3.000
 TQ8  H19   C19  C20   119.85  3.000
 TQ8  H19   C19  C18   121.06  3.000
 TQ8  C20   C19  C18   119.09  3.000
 TQ8  H20   C20  C19   119.18  3.000
 TQ8  H20   C20  C15   119.69  3.000
 TQ8  C19   C20  C15   121.13  3.000
 TQ8  H222  C22  H221  107.24  3.000
 TQ8  H222  C22  CL    108.84  3.000
 TQ8  H221  C22  CL    108.74  3.000
 TQ8  H222  C22  C4    109.93  3.000
 TQ8  H221  C22  C4    109.76  3.000
 TQ8  CL    C22  C4    112.20  3.000
 TQ8  H213  C21  H212  107.63  3.000
 TQ8  H213  C21  H211  108.39  3.000
 TQ8  H212  C21  H211  107.22  3.000
 TQ8  H213  C21  C15   111.83  3.000
 TQ8  H212  C21  C15   110.00  3.000
 TQ8  H211  C21  C15   111.58  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
 TQ8  CONST_01  C11   C9   C7   C6      0.00   0.0  0
 TQ8  CONST_02  C11   C10  C8   C6      0.00   0.0  0
 TQ8  CONST_03  C10   C8   C6   C7      0.00   0.0  0
 TQ8  CONST_04  C10   C11  C9   C7      0.00   0.0  0
 TQ8  CONST_05  C9    C7   C6   C8      0.00   0.0  0
 TQ8  CONST_06  C9    C11  C10  C8      0.00   0.0  0
 TQ8  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 TQ8  CONST_08  C18   C19  C20  C15     0.00   0.0  0
 TQ8  CONST_09  C19   C20  C15  C16     0.00   0.0  0
 TQ8  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 TQ8  CONST_11  C20   C15  C16  C17     0.00   0.0  0
 TQ8  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 TQ8  CONST_13  C9    C7   C6   C3    180.00   0.0  0
 TQ8  CONST_14  C10   C8   C6   C3    180.00   0.0  0
 TQ8  CONST_15  C16   C17  C18  S12   180.00   0.0  0
 TQ8  CONST_16  C20   C19  C18  S12   180.00   0.0  0
 TQ8  CONST_17  C21   C15  C16  C17   180.00   0.0  0
 TQ8  CONST_18  C21   C15  C20  C19   180.00   0.0  0
 TQ8  CONST_19  H9    C9   C7   C6    180.00   0.0  0
 TQ8  CONST_20  H10   C10  C8   C6    180.00   0.0  0
 TQ8  CONST_21  H8    C8   C6   C7    180.00   0.0  0
 TQ8  CONST_22  H11   C11  C9   C7    180.00   0.0  0
 TQ8  CONST_23  H7    C7   C6   C8    180.00   0.0  0
 TQ8  CONST_24  H17   C17  C16  C15   180.00   0.0  0
 TQ8  CONST_25  H19   C19  C20  C15   180.00   0.0  0
 TQ8  CONST_26  H20   C20  C15  C16   180.00   0.0  0
 TQ8  CONST_27  H16   C16  C17  C18   180.00   0.0  0
 TQ8  Var_01    C7    C6   C3   C1     95.07  30.0  2
 TQ8  Var_02    C17   C18  S12  N2     81.46  30.0  2
 TQ8  Var_03    H211  C21  C15  C16   139.52  30.0  2
 TQ8  Var_04    C18   S12  N2   C1     55.83  30.0  3
 TQ8  Var_05    CL    C22  C4   C1   -176.93  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
 TQ8  chir_01  C1  N2  C3  C4  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
 TQ8  plan-1  C3   0.020
 TQ8  plan-1  C6   0.020
 TQ8  plan-1  C7   0.020
 TQ8  plan-1  C8   0.020
 TQ8  plan-1  C9   0.020
 TQ8  plan-1  C10  0.020
 TQ8  plan-1  C11  0.020
 TQ8  plan-1  H7   0.020
 TQ8  plan-1  H8   0.020
 TQ8  plan-1  H9   0.020
 TQ8  plan-1  H10  0.020
 TQ8  plan-1  H11  0.020
 TQ8  plan-2  S12  0.020
 TQ8  plan-2  C15  0.020
 TQ8  plan-2  C16  0.020
 TQ8  plan-2  C17  0.020
 TQ8  plan-2  C18  0.020
 TQ8  plan-2  C19  0.020
 TQ8  plan-2  C20  0.020
 TQ8  plan-2  H16  0.020
 TQ8  plan-2  H20  0.020
 TQ8  plan-2  H17  0.020
 TQ8  plan-2  H19  0.020
 TQ8  plan-2  C21  0.020
 TQ8  plan-3  C1   0.020
 TQ8  plan-3  C4   0.020
 TQ8  plan-3  O5   0.020
 TQ8  plan-3  C22  0.020

