# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 04:13:22 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc2N(CCCc2c1)C(=O)SCC(=O)Nc3ccc(cc3Cl)[S](N)(=O)=O
#
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
 RT3  RT3  'S-[2-[(2-chloro-4-sulfamoyl-phenyl)amino]-2-oxo-ethyl] 6-methyl-3,4-dihydro-2H-quinoline-1-carbothioate'  ligand  49  29  .  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_RT3
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
 RT3  O30   O   OS    0  -0.661    8.1948   0.9069  -0.0188
 RT3  S23   S   S     0   1.366    7.5478  -0.3958   0.0162
 RT3  O26   O   OS    0  -0.646    7.9501  -1.4001  -0.9577
 RT3  N29   N   NC2   0  -0.886    7.6718  -0.9236   1.5748
 RT3  C19   C   CR6   0  -0.225    5.7973  -0.1795  -0.1303
 RT3  C20   C   CR16  0  -0.178    5.2322   0.9976   0.3338
 RT3  C21   C   CR6   0  -0.113    3.8668   1.1688   0.2218
 RT3  CL22  CL  CL    0  -0.086    3.1607   2.6290   0.8158
 RT3  C18   C   CR16  0  -0.225    5.0180  -1.1669  -0.7106
 RT3  C17   C   CR16  0  -0.283    3.6516  -0.9800  -0.8218
 RT3  C16   C   CR6   0   0.457    3.0515   0.1885  -0.3567
 RT3  N15   N   NH1   0  -0.747    1.6851   0.4239  -0.4815
 RT3  C14   C   C     0   0.565    0.6988  -0.5029  -0.3429
 RT3  O29   O   O     0  -0.438    0.8910  -1.6674  -0.0668
 RT3  C13   C   CH2   0  -0.683   -0.6819   0.0617  -0.5881
 RT3  S12   S   S2    0  -0.011   -1.8674  -1.0123   0.2527
 RT3  C11   C   C     0   0.426   -3.3481  -0.0515  -0.0575
 RT3  O28   O   O     0  -0.448   -3.3085   0.9450  -0.7444
 RT3  N2    N   NT    0  -0.560   -4.4667  -0.5289   0.5471
 RT3  C1    C   CH2   0  -0.361   -4.5589  -1.8647   1.1256
 RT3  C3    C   CR6   0   0.276   -5.7251   0.0737   0.2773
 RT3  C7    C   CR16  0  -0.256   -5.9037   1.4513   0.3837
 RT3  C4    C   CR6   0   0.080   -6.8075  -0.7460  -0.0469
 RT3  C5    C   CH2   0  -0.488   -6.7008  -2.2503  -0.0819
 RT3  C6    C   CH2   0  -0.442   -5.2866  -2.7721   0.1508
 RT3  C10   C   CR16  0  -0.355   -8.0411  -0.1469  -0.2932
 RT3  C9    C   CR6   0   0.109   -8.2322   1.2262  -0.2249
 RT3  C27   C   CH3   0  -0.723   -9.5818   1.8320  -0.4790
 RT3  C8    C   CR16  0  -0.324   -7.1392   2.0171   0.1263
 RT3  H129  H   HNC2  0   0.418    7.3703  -1.8863   1.6878
 RT3  H229  H   HNC2  0   0.422    8.6170  -0.8100   1.9304
 RT3  H20   H   HCR6  0   0.309    5.8351   1.7748   0.7832
 RT3  H18   H   HCR6  0   0.294    5.4593  -2.0764  -1.0929
 RT3  H17   H   HCR6  0   0.296    3.0575  -1.7427  -1.3006
 RT3  HN15  H   HNH1  0   0.419    1.3998   1.3851  -0.6013
 RT3  H113  H   HCH2  0   0.312   -0.7712   1.0854  -0.2271
 RT3  H213  H   HCH2  0   0.334   -0.8699   0.0685  -1.6638
 RT3  H11   H   HCH2  0   0.284   -3.5722  -2.2525   1.3692
 RT3  H21   H   HCH2  0   0.272   -5.1006  -1.7878   2.0707
 RT3  H7    H   HCR6  0   0.261   -5.0822   2.0884   0.6778
 RT3  H15   H   HCH2  0   0.256   -7.3629  -2.6471   0.6931
 RT3  H25   H   HCH2  0   0.262   -7.0915  -2.6258  -1.0298
 RT3  H16   H   HCH2  0   0.242   -4.7214  -2.8052  -0.7836
 RT3  H26   H   HCH2  0   0.254   -5.3206  -3.7905   0.5390
 RT3  H10   H   HCR6  0   0.242   -8.8816  -0.7855  -0.5469
 RT3  H127  H   HCH3  0   0.248  -10.2000   1.8039   0.4208
 RT3  H227  H   HCH3  0   0.243   -9.5020   2.8747  -0.7848
 RT3  H327  H   HCH3  0   0.244  -10.1221   1.2924  -1.2567
 RT3  H8    H   HCR6  0   0.248   -7.2545   3.0913   0.2079

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
 RT3  O29  C14   double    1.212  0.020  1.212
 RT3  N29  S23   single    1.650  0.020  1.650
 RT3  C18  C17   aromatic  1.384  0.020  1.384
 RT3  C18  C19   aromatic  1.385  0.020  1.385
 RT3  C17  C16   aromatic  1.393  0.020  1.393
 RT3  C14  C13   single    1.512  0.020  1.512
 RT3  C14  N15   single    1.360  0.020  1.360
 RT3  C13  S12   single    1.807  0.020  1.807
 RT3  S23  C19   single    1.770  0.020  1.770
 RT3  S23  O30   double    1.455  0.020  1.455
 RT3  S23  O26   double    1.456  0.020  1.456
 RT3  C19  C20   aromatic  1.386  0.020  1.386
 RT3  C16  N15   single    1.392  0.020  1.392
 RT3  C16  C21   aromatic  1.400  0.020  1.400
 RT3  S12  C11   single    1.792  0.020  1.792
 RT3  C1   C6    single    1.518  0.020  1.518
 RT3  C1   N2    single    1.459  0.020  1.459
 RT3  C20  C21   aromatic  1.381  0.020  1.381
 RT3  C21  CL22  single    1.727  0.020  1.727
 RT3  C6   C5    single    1.525  0.020  1.525
 RT3  C11  N2    single    1.358  0.020  1.358
 RT3  C11  O28   double    1.211  0.020  1.211
 RT3  N2   C3    single    1.421  0.020  1.421
 RT3  C5   C4    single    1.509  0.020  1.509
 RT3  C3   C4    aromatic  1.396  0.020  1.396
 RT3  C3   C7    aromatic  1.393  0.020  1.393
 RT3  C4   C10   aromatic  1.393  0.020  1.393
 RT3  C7   C8    aromatic  1.383  0.020  1.383
 RT3  C10  C9    aromatic  1.388  0.020  1.388
 RT3  C8   C9    aromatic  1.394  0.020  1.394
 RT3  C9   C27   single    1.501  0.020  1.501
 RT3  N29  H129  single    0.890  0.020  1.040
 RT3  N29  H229  single    0.890  0.020  1.040
 RT3  C20  H20   single    0.930  0.020  1.080
 RT3  C18  H18   single    0.930  0.020  1.080
 RT3  C17  H17   single    0.930  0.020  1.080
 RT3  N15  HN15  single    0.860  0.020  1.020
 RT3  C13  H113  single    0.970  0.020  1.090
 RT3  C13  H213  single    0.970  0.020  1.090
 RT3  C1   H11   single    0.970  0.020  1.090
 RT3  C1   H21   single    0.970  0.020  1.090
 RT3  C7   H7    single    0.930  0.020  1.080
 RT3  C5   H15   single    0.970  0.020  1.090
 RT3  C5   H25   single    0.970  0.020  1.090
 RT3  C6   H16   single    0.970  0.020  1.090
 RT3  C6   H26   single    0.970  0.020  1.090
 RT3  C10  H10   single    0.930  0.020  1.080
 RT3  C27  H127  single    0.970  0.020  1.090
 RT3  C27  H227  single    0.970  0.020  1.090
 RT3  C27  H327  single    0.970  0.020  1.090
 RT3  C8   H8    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
 RT3  C19   S23  N29   101.04  3.000
 RT3  C19   S23  O26   107.59  3.000
 RT3  N29   S23  O26   112.98  3.000
 RT3  O26   S23  O30   118.61  3.000
 RT3  C19   S23  O30   109.17  3.000
 RT3  N29   S23  O30   106.00  3.000
 RT3  H229  N29  H129  110.08  3.000
 RT3  H229  N29  S23   111.38  3.000
 RT3  H129  N29  S23   112.71  3.000
 RT3  C18   C19  C20   121.08  3.000
 RT3  C20   C19  S23   118.65  3.000
 RT3  C18   C19  S23   120.27  3.000
 RT3  H20   C20  C21   119.73  3.000
 RT3  H20   C20  C19   121.49  3.000
 RT3  C21   C20  C19   118.78  3.000
 RT3  C16   C21  CL22  119.73  3.000
 RT3  CL22  C21  C20   118.76  3.000
 RT3  C16   C21  C20   121.50  3.000
 RT3  H18   C18  C17   119.24  3.000
 RT3  H18   C18  C19   121.21  3.000
 RT3  C17   C18  C19   119.54  3.000
 RT3  H17   C17  C16   120.25  3.000
 RT3  H17   C17  C18   118.95  3.000
 RT3  C16   C17  C18   120.78  3.000
 RT3  N15   C16  C17   122.32  3.000
 RT3  N15   C16  C21   119.35  3.000
 RT3  C17   C16  C21   118.31  3.000
 RT3  HN15  N15  C14   117.11  3.000
 RT3  HN15  N15  C16   116.67  3.000
 RT3  C14   N15  C16   125.96  3.000
 RT3  C13   C14  O29   122.72  3.000
 RT3  C13   C14  N15   113.03  3.000
 RT3  O29   C14  N15   124.25  3.000
 RT3  H213  C13  H113  107.85  3.000
 RT3  H213  C13  S12   110.43  3.000
 RT3  H113  C13  S12   110.52  3.000
 RT3  H213  C13  C14   108.62  3.000
 RT3  H113  C13  C14   111.85  3.000
 RT3  S12   C13  C14   107.56  3.000
 RT3  C11   S12  C13    98.22  3.000
 RT3  N2    C11  O28   124.66  3.000
 RT3  O28   C11  S12   120.82  3.000
 RT3  N2    C11  S12   114.52  3.000
 RT3  C3    N2   C1    114.06  3.000
 RT3  C3    N2   C11   119.72  3.000
 RT3  C1    N2   C11   123.40  3.000
 RT3  H21   C1   H11   106.33  3.000
 RT3  H21   C1   C6    111.11  3.000
 RT3  H11   C1   C6    111.44  3.000
 RT3  H21   C1   N2    108.07  3.000
 RT3  H11   C1   N2    110.98  3.000
 RT3  C6    C1   N2    108.86  3.000
 RT3  C4    C3   C7    119.93  3.000
 RT3  C7    C3   N2    121.22  3.000
 RT3  C4    C3   N2    118.80  3.000
 RT3  H7    C7   C8    119.25  3.000
 RT3  H7    C7   C3    120.42  3.000
 RT3  C8    C7   C3    120.32  3.000
 RT3  C10   C4   C5    119.16  3.000
 RT3  C10   C4   C3    118.37  3.000
 RT3  C5    C4   C3    122.41  3.000
 RT3  H25   C5   H15   105.88  3.000
 RT3  H25   C5   C6    110.28  3.000
 RT3  H15   C5   C6    109.21  3.000
 RT3  H25   C5   C4    109.74  3.000
 RT3  H15   C5   C4    107.61  3.000
 RT3  C6    C5   C4    113.78  3.000
 RT3  H26   C6   H16   107.00  3.000
 RT3  H26   C6   C5    110.18  3.000
 RT3  H16   C6   C5    111.07  3.000
 RT3  H26   C6   C1    110.17  3.000
 RT3  H16   C6   C1    108.62  3.000
 RT3  C5    C6   C1    109.76  3.000
 RT3  H10   C10  C9    119.13  3.000
 RT3  H10   C10  C4    118.29  3.000
 RT3  C9    C10  C4    122.58  3.000
 RT3  C8    C9   C27   121.24  3.000
 RT3  C27   C9   C10   120.98  3.000
 RT3  C8    C9   C10   117.75  3.000
 RT3  H327  C27  H227  108.05  3.000
 RT3  H327  C27  H127  107.13  3.000
 RT3  H227  C27  H127  107.30  3.000
 RT3  H327  C27  C9    111.51  3.000
 RT3  H227  C27  C9    111.58  3.000
 RT3  H127  C27  C9    111.05  3.000
 RT3  H8    C8   C9    119.87  3.000
 RT3  H8    C8   C7    119.12  3.000
 RT3  C9    C8   C7    121.01  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
 RT3  CONST_01  C16   C17  C18  C19      0.00   0.0  0
 RT3  CONST_02  C16   C21  C20  C19      0.00   0.0  0
 RT3  CONST_03  C17   C18  C19  C20      0.00   0.0  0
 RT3  CONST_04  C17   C16  C21  C20      0.00   0.0  0
 RT3  CONST_05  C18   C17  C16  C21      0.00   0.0  0
 RT3  CONST_06  C18   C19  C20  C21      0.00   0.0  0
 RT3  CONST_07  C9    C10  C4   C3       0.00   0.0  0
 RT3  CONST_08  C9    C8   C7   C3       0.00   0.0  0
 RT3  CONST_09  C10   C4   C3   C7       0.00   0.0  0
 RT3  CONST_10  C10   C9   C8   C7       0.00   0.0  0
 RT3  CONST_11  C8    C7   C3   C4       0.00   0.0  0
 RT3  CONST_12  C8    C9   C10  C4       0.00   0.0  0
 RT3  CONST_13  C17   C18  C19  S23    180.00   0.0  0
 RT3  CONST_14  C21   C20  C19  S23    180.00   0.0  0
 RT3  CONST_15  CL22  C21  C20  C19    180.00   0.0  0
 RT3  CONST_16  N15   C16  C21  C20    180.00   0.0  0
 RT3  CONST_17  C17   C16  C21  CL22   180.00   0.0  0
 RT3  CONST_18  N15   C16  C17  C18    180.00   0.0  0
 RT3  CONST_19  C27   C9   C8   C7     180.00   0.0  0
 RT3  CONST_20  C27   C9   C10  C4     180.00   0.0  0
 RT3  CONST_21  H17   C17  C18  C19    180.00   0.0  0
 RT3  CONST_22  H18   C18  C19  C20    180.00   0.0  0
 RT3  CONST_23  H20   C20  C19  C18    180.00   0.0  0
 RT3  CONST_24  H7    C7   C3   N2       0.00   0.0  0
 RT3  CONST_25  H10   C10  C4   C3     180.00   0.0  0
 RT3  CONST_26  H8    C8   C7   C3     180.00   0.0  0
 RT3  CONST_27  C1    N2   C11  O28    180.00   0.0  0
 RT3  CONST_28  C3    N2   C11  O28      0.00   0.0  0
 RT3  CONST_32  O29   C14  N15  C16      0.00   0.0  0
 RT3  CONST_33  C13   C14  N15  C16    180.00   0.0  0
 RT3  Var_01    C5    C6   C1   N2     -61.54  30.0  1
 RT3  Var_02    C4    C5   C6   C1      34.05  30.0  1
 RT3  Var_03    C4    C3   N2   C1     -30.28  30.0  1
 RT3  Var_04    C6    C1   N2   C3      60.56  30.0  1
 RT3  Var_05    C6    C5   C4   C3      -4.90  30.0  1
 RT3  Var_06    C18   C19  S23  O30    150.89  30.0  2
 RT3  Var_07    H127  C27  C9   C10     83.40  30.0  2
 RT3  Var_08    N2    C11  S12  C13   -174.94  30.0  3
 RT3  Var_09    H129  N29  S23  C19     74.46  30.0  3
 RT3  Var_10    S12   C13  C14  N15   -157.36  30.0  3

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
 RT3  plan-1  S23   0.020
 RT3  plan-1  C19   0.020
 RT3  plan-1  C20   0.020
 RT3  plan-1  C21   0.020
 RT3  plan-1  CL22  0.020
 RT3  plan-1  C18   0.020
 RT3  plan-1  C17   0.020
 RT3  plan-1  C16   0.020
 RT3  plan-1  N15   0.020
 RT3  plan-1  H20   0.020
 RT3  plan-1  H18   0.020
 RT3  plan-1  H17   0.020
 RT3  plan-2  N2    0.020
 RT3  plan-2  C3    0.020
 RT3  plan-2  C7    0.020
 RT3  plan-2  C4    0.020
 RT3  plan-2  C5    0.020
 RT3  plan-2  C10   0.020
 RT3  plan-2  C9    0.020
 RT3  plan-2  C27   0.020
 RT3  plan-2  C8    0.020
 RT3  plan-2  H7    0.020
 RT3  plan-2  H10   0.020
 RT3  plan-2  H8    0.020
 RT3  plan-3  C16   0.020
 RT3  plan-3  N15   0.020
 RT3  plan-3  C14   0.020
 RT3  plan-3  O29   0.020
 RT3  plan-3  C13   0.020
 RT3  plan-3  HN15  0.020
 RT3  plan-4  S12   0.020
 RT3  plan-4  C11   0.020
 RT3  plan-4  O28   0.020
 RT3  plan-4  N2    0.020
 RT3  plan-4  C1    0.020
 RT3  plan-4  C3    0.020

