# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:13:49 2022
#   Inital geometry file: a 121 line input string
#   Ligand name: S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c23)c(Cl)c1
#
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
 RT7  RT7  'S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6,8-dichloro-3,4-dihydro-2H-quinoline-1-carbothioate'  ligand  46  30  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RT7
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
 RT7  CL30  CL  CL    0  -0.115  -9.0975   1.4662  -0.7609
 RT7  C4    C   CR6   0  -0.037  -7.5823   0.7557  -0.3226
 RT7  C3    C   CR16  0  -0.204  -6.7042   1.4806   0.4674
 RT7  C2    C   CR6   0  -0.092  -5.4965   0.8998   0.8083
 RT7  CL29  CL  CL    0  -0.095  -4.4525   1.7553   1.8810
 RT7  C5    C   CR16  0  -0.261  -7.2822  -0.5257  -0.7417
 RT7  C6    C   CR6   0   0.069  -6.0599  -1.1008  -0.4097
 RT7  C10   C   CH2   0  -0.492  -5.7907  -2.5291  -0.8170
 RT7  C9    C   CH2   0  -0.447  -4.4330  -3.0717  -0.3716
 RT7  C8    C   CH2   0  -0.372  -3.9973  -2.3993   0.9183
 RT7  N7    N   NT    0  -0.551  -3.9049  -0.9602   0.6780
 RT7  C1    C   CR6   0   0.368  -5.1438  -0.3688   0.3458
 RT7  C11   C   C     0   0.423  -2.7737  -0.3740   0.1791
 RT7  O22   O   O     0  -0.431  -2.7676   0.6801  -0.4106
 RT7  S12   S   S2    0   0.008  -1.2753  -1.2828   0.5131
 RT7  C13   C   CH2   0  -0.693  -0.1071  -0.1405  -0.2556
 RT7  C14   C   C     0   0.570   1.2858  -0.6764  -0.0125
 RT7  O23   O   O     0  -0.435   1.4932  -1.7381   0.5330
 RT7  N15   N   NH1   0  -0.747   2.2582   0.1605  -0.4680
 RT7  C16   C   CR6   0   0.463   3.6315  -0.0321  -0.3716
 RT7  C17   C   CR6   0  -0.119   4.4703   1.0856  -0.2545
 RT7  CL24  CL  CL    0  -0.087   3.7835   2.6706  -0.1900
 RT7  C18   C   CR16  0  -0.173   5.8417   0.9550  -0.1843
 RT7  C19   C   CR6   0  -0.226   6.3959  -0.3156  -0.2210
 RT7  S25   S   S     0   1.366   8.1547  -0.4769  -0.1227
 RT7  N28   N   NC2   0  -0.887   8.4040  -0.2274   1.4887
 RT7  O27   O   OS    0  -0.646   8.4984  -1.8252  -0.5506
 RT7  O26   O   OS    0  -0.662   8.7792   0.6492  -0.8006
 RT7  C20   C   CR16  0  -0.225   5.5952  -1.4384  -0.3422
 RT7  C21   C   CR16  0  -0.289   4.2210  -1.2944  -0.4206
 RT7  H3    H   HCR6  0   0.302  -6.9583   2.4687   0.8240
 RT7  H5    H   HCR6  0   0.283  -7.9932  -1.0877  -1.3336
 RT7  H110  H   HCH2  0   0.268  -6.5849  -3.1397  -0.3798
 RT7  H210  H   HCH2  0   0.275  -5.9021  -2.6248  -1.8988
 RT7  H19   H   HCH2  0   0.261  -4.4924  -4.1517  -0.2349
 RT7  H29   H   HCH2  0   0.246  -3.6710  -2.8910  -1.1334
 RT7  H18   H   HCH2  0   0.281  -4.7226  -2.5574   1.7176
 RT7  H28   H   HCH2  0   0.288  -3.0492  -2.7902   1.2816
 RT7  H113  H   HCH2  0   0.332  -0.2899  -0.0694  -1.3294
 RT7  H213  H   HCH2  0   0.325  -0.2135   0.8593   0.1675
 RT7  HN15  H   HNH1  0   0.420   1.9558   1.0542  -0.8292
 RT7  H18A  H   HCR6  0   0.310   6.4612   1.8370  -0.0936
 RT7  H128  H   HNC2  0   0.418   8.1397  -1.0249   2.0581
 RT7  H228  H   HNC2  0   0.422   9.3643   0.0425   1.6805
 RT7  H20   H   HCR6  0   0.292   6.0253  -2.4288  -0.3909
 RT7  H21   H   HCR6  0   0.298   3.6104  -2.1747  -0.5414

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
 RT7  O23   C14   double    1.212  0.020  1.212
 RT7  O26   S25   double    1.455  0.020  1.455
 RT7  C20   C21   aromatic  1.384  0.020  1.384
 RT7  C20   C19   aromatic  1.384  0.020  1.384
 RT7  C21   C16   aromatic  1.394  0.020  1.394
 RT7  C14   C13   single    1.512  0.020  1.512
 RT7  C14   N15   single    1.361  0.020  1.361
 RT7  C13   S12   single    1.806  0.020  1.806
 RT7  S25   C19   single    1.769  0.020  1.769
 RT7  S25   N28   single    1.649  0.020  1.649
 RT7  S25   O27   double    1.456  0.020  1.456
 RT7  O22   C11   double    1.208  0.020  1.208
 RT7  C19   C18   aromatic  1.387  0.020  1.387
 RT7  C16   N15   single    1.390  0.020  1.390
 RT7  C16   C17   aromatic  1.402  0.020  1.402
 RT7  C9    C8    single    1.518  0.020  1.518
 RT7  C9    C10   single    1.528  0.020  1.528
 RT7  C11   S12   single    1.784  0.020  1.784
 RT7  C11   N7    single    1.368  0.020  1.368
 RT7  C8    N7    single    1.462  0.020  1.462
 RT7  C18   C17   aromatic  1.379  0.020  1.379
 RT7  N7    C1    single    1.412  0.020  1.412
 RT7  C17   CL24  single    1.729  0.020  1.729
 RT7  C10   C6    single    1.509  0.020  1.509
 RT7  C1    C6    aromatic  1.395  0.020  1.395
 RT7  C1    C2    aromatic  1.396  0.020  1.396
 RT7  C6    C5    aromatic  1.391  0.020  1.391
 RT7  CL29  C2    single    1.724  0.020  1.724
 RT7  C2    C3    aromatic  1.383  0.020  1.383
 RT7  C5    C4    aromatic  1.381  0.020  1.381
 RT7  C3    C4    aromatic  1.386  0.020  1.386
 RT7  C4    CL30  single    1.730  0.020  1.730
 RT7  C3    H3    single    0.930  0.020  1.080
 RT7  C5    H5    single    0.930  0.020  1.080
 RT7  C10   H110  single    0.970  0.020  1.090
 RT7  C10   H210  single    0.970  0.020  1.090
 RT7  C9    H19   single    0.970  0.020  1.090
 RT7  C9    H29   single    0.970  0.020  1.090
 RT7  C8    H18   single    0.970  0.020  1.090
 RT7  C8    H28   single    0.970  0.020  1.090
 RT7  C13   H113  single    0.970  0.020  1.090
 RT7  C13   H213  single    0.970  0.020  1.090
 RT7  N15   HN15  single    0.860  0.020  1.020
 RT7  C18   H18A  single    0.930  0.020  1.080
 RT7  N28   H128  single    0.890  0.020  1.040
 RT7  N28   H228  single    0.890  0.020  1.040
 RT7  C20   H20   single    0.930  0.020  1.080
 RT7  C21   H21   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
 RT7  C5    C4   C3    121.37  3.000
 RT7  C3    C4   CL30  118.98  3.000
 RT7  C5    C4   CL30  119.63  3.000
 RT7  H3    C3   C2    120.53  3.000
 RT7  H3    C3   C4    121.16  3.000
 RT7  C2    C3   C4    118.31  3.000
 RT7  C1    C2   CL29  120.28  3.000
 RT7  CL29  C2   C3    118.29  3.000
 RT7  C1    C2   C3    121.38  3.000
 RT7  H5    C5   C6    119.53  3.000
 RT7  H5    C5   C4    120.33  3.000
 RT7  C6    C5   C4    120.14  3.000
 RT7  C1    C6   C10   121.71  3.000
 RT7  C1    C6   C5    119.29  3.000
 RT7  C10   C6   C5    118.92  3.000
 RT7  H210  C10  H110  105.86  3.000
 RT7  H210  C10  C9    110.38  3.000
 RT7  H110  C10  C9    109.30  3.000
 RT7  H210  C10  C6    109.40  3.000
 RT7  H110  C10  C6    106.92  3.000
 RT7  C9    C10  C6    114.56  3.000
 RT7  H29   C9   H19   106.82  3.000
 RT7  H29   C9   C8    108.60  3.000
 RT7  H19   C9   C8    110.35  3.000
 RT7  H29   C9   C10   110.95  3.000
 RT7  H19   C9   C10   109.86  3.000
 RT7  C8    C9   C10   110.19  3.000
 RT7  H28   C8   H18   106.42  3.000
 RT7  H28   C8   N7    110.70  3.000
 RT7  H18   C8   N7    107.77  3.000
 RT7  H28   C8   C9    112.00  3.000
 RT7  H18   C8   C9    111.56  3.000
 RT7  N7    C8   C9    108.33  3.000
 RT7  C11   N7   C1    117.39  3.000
 RT7  C1    N7   C8    113.29  3.000
 RT7  C11   N7   C8    122.27  3.000
 RT7  N7    C1   C6    118.92  3.000
 RT7  C6    C1   C2    119.38  3.000
 RT7  N7    C1   C2    121.62  3.000
 RT7  S12   C11  O22   122.12  3.000
 RT7  S12   C11  N7    114.08  3.000
 RT7  O22   C11  N7    123.79  3.000
 RT7  C13   S12  C11    98.13  3.000
 RT7  H213  C13  H113  107.79  3.000
 RT7  H213  C13  C14   110.63  3.000
 RT7  H113  C13  C14   109.60  3.000
 RT7  H213  C13  S12   110.58  3.000
 RT7  H113  C13  S12   110.59  3.000
 RT7  C14   C13  S12   107.66  3.000
 RT7  N15   C14  O23   124.54  3.000
 RT7  N15   C14  C13   112.73  3.000
 RT7  O23   C14  C13   122.73  3.000
 RT7  HN15  N15  C16   116.31  3.000
 RT7  HN15  N15  C14   116.72  3.000
 RT7  C16   N15  C14   126.67  3.000
 RT7  C21   C16  C17   118.14  3.000
 RT7  C17   C16  N15   119.09  3.000
 RT7  C21   C16  N15   122.74  3.000
 RT7  C18   C17  CL24  118.68  3.000
 RT7  CL24  C17  C16   119.75  3.000
 RT7  C18   C17  C16   121.57  3.000
 RT7  H18A  C18  C19   121.36  3.000
 RT7  H18A  C18  C17   119.77  3.000
 RT7  C19   C18  C17   118.86  3.000
 RT7  C20   C19  S25   120.40  3.000
 RT7  S25   C19  C18   118.65  3.000
 RT7  C20   C19  C18   120.95  3.000
 RT7  O26   S25  O27   118.59  3.000
 RT7  O27   S25  N28   113.05  3.000
 RT7  O26   S25  N28   105.85  3.000
 RT7  O27   S25  C19   107.63  3.000
 RT7  N28   S25  C19   101.00  3.000
 RT7  O26   S25  C19   109.28  3.000
 RT7  H228  N28  H128  110.43  3.000
 RT7  H228  N28  S25   111.57  3.000
 RT7  H128  N28  S25   112.95  3.000
 RT7  H20   C20  C21   119.20  3.000
 RT7  H20   C20  C19   121.13  3.000
 RT7  C21   C20  C19   119.66  3.000
 RT7  H21   C21  C20   118.93  3.000
 RT7  H21   C21  C16   120.25  3.000
 RT7  C20   C21  C16   120.81  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
 RT7  CONST_01  C1    C6   C5   C4       0.00   0.0  0
 RT7  CONST_02  C1    C2   C3   C4       0.00   0.0  0
 RT7  CONST_03  C6    C1   C2   C3       0.00   0.0  0
 RT7  CONST_04  C6    C5   C4   C3       0.00   0.0  0
 RT7  CONST_05  C5    C6   C1   C2       0.00   0.0  0
 RT7  CONST_06  C5    C4   C3   C2       0.00   0.0  0
 RT7  CONST_07  C19   C20  C21  C16      0.00   0.0  0
 RT7  CONST_08  C19   C18  C17  C16      0.00   0.0  0
 RT7  CONST_09  C20   C21  C16  C17      0.00   0.0  0
 RT7  CONST_10  C20   C19  C18  C17      0.00   0.0  0
 RT7  CONST_11  C21   C20  C19  C18      0.00   0.0  0
 RT7  CONST_12  C21   C16  C17  C18      0.00   0.0  0
 RT7  CONST_13  C6    C5   C4   CL30   180.00   0.0  0
 RT7  CONST_14  C2    C3   C4   CL30   180.00   0.0  0
 RT7  CONST_15  CL29  C2   C3   C4     180.00   0.0  0
 RT7  CONST_16  N7    C1   C2   CL29     0.00   0.0  0
 RT7  CONST_17  C6    C1   C2   CL29   180.00   0.0  0
 RT7  CONST_18  C20   C21  C16  N15    180.00   0.0  0
 RT7  CONST_19  C18   C17  C16  N15    180.00   0.0  0
 RT7  CONST_20  S25   C19  C18  C17    180.00   0.0  0
 RT7  CONST_21  C21   C16  C17  CL24   180.00   0.0  0
 RT7  CONST_22  C19   C18  C17  CL24   180.00   0.0  0
 RT7  CONST_23  C21   C20  C19  S25    180.00   0.0  0
 RT7  CONST_24  H5    C5   C4   C3     180.00   0.0  0
 RT7  CONST_25  H3    C3   C4   C5     180.00   0.0  0
 RT7  CONST_26  H20   C20  C21  C16    180.00   0.0  0
 RT7  CONST_27  H18A  C18  C17  C16    180.00   0.0  0
 RT7  CONST_28  H21   C21  C16  C17    180.00   0.0  0
 RT7  CONST_30  O22   C11  N7   C1       0.00   0.0  0
 RT7  CONST_34  C16   N15  C14  C13    180.00   0.0  0
 RT7  CONST_35  C16   N15  C14  O23      0.00   0.0  0
 RT7  Var_01    C8    N7   C1   C2     142.09  30.0  1
 RT7  Var_02    C9    C10  C6   C5    -178.54  30.0  1
 RT7  Var_03    C8    C9   C10  C6      29.82  30.0  1
 RT7  Var_04    N7    C8   C9   C10    -59.68  30.0  1
 RT7  Var_05    C1    N7   C8   C9      63.41  30.0  1
 RT7  Var_06    O26   S25  C19  C18    -34.39  30.0  2
 RT7  Var_07    H128  N28  S25  C19     75.23  30.0  3
 RT7  Var_08    C14   C13  S12  C11    176.39  30.0  1
 RT7  Var_09    O23   C14  C13  S12      4.35  30.0  2

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
 RT7  plan-1  N15   0.020
 RT7  plan-1  C16   0.020
 RT7  plan-1  C17   0.020
 RT7  plan-1  CL24  0.020
 RT7  plan-1  C18   0.020
 RT7  plan-1  C19   0.020
 RT7  plan-1  S25   0.020
 RT7  plan-1  C20   0.020
 RT7  plan-1  C21   0.020
 RT7  plan-1  H18A  0.020
 RT7  plan-1  H20   0.020
 RT7  plan-1  H21   0.020
 RT7  plan-2  CL30  0.020
 RT7  plan-2  C4    0.020
 RT7  plan-2  C3    0.020
 RT7  plan-2  C2    0.020
 RT7  plan-2  CL29  0.020
 RT7  plan-2  C5    0.020
 RT7  plan-2  C6    0.020
 RT7  plan-2  C10   0.020
 RT7  plan-2  N7    0.020
 RT7  plan-2  C1    0.020
 RT7  plan-2  H3    0.020
 RT7  plan-2  H5    0.020
 RT7  plan-3  C8    0.020
 RT7  plan-3  N7    0.020
 RT7  plan-3  C1    0.020
 RT7  plan-3  C11   0.020
 RT7  plan-3  O22   0.020
 RT7  plan-3  S12   0.020
 RT7  plan-4  C13   0.020
 RT7  plan-4  C14   0.020
 RT7  plan-4  O23   0.020
 RT7  plan-4  N15   0.020
 RT7  plan-4  C16   0.020
 RT7  plan-4  HN15  0.020

