# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:30:22 2021
#   Inital geometry file: a 121 line input string
#   Ligand name: ~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[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
 RY8  RY8  ~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide  ligand  46  27  .  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_RY8
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
 RY8  C4   C  CR5   0   0.366  -4.4534  -14.5888  4.2775
 RY8  C5   C  CR15  0  -0.585  -5.2786  -15.6407  4.0024
 RY8  C6   C  CR6   0  -0.062  -0.1919  -14.5358  3.9576
 RY8  C7   C  CR16  0  -0.249  -0.8978  -13.3773  4.2692
 RY8  C8   C  CR16  0  -0.265  -0.8996  -15.7145  3.7287
 RY8  C10  C  CR16  0  -0.317  -2.2798  -15.7331  3.8207
 RY8  C13  C  C     0   0.518   1.2914  -14.4557  3.8519
 RY8  C15  C  CR6   0   0.330   3.3666  -15.6856  4.1674
 RY8  C17  C  CR6   0   0.078   5.4667  -16.0948  5.2856
 RY8  C20  C  CR16  0  -0.276   4.0278  -15.5106  2.9565
 RY8  C21  C  CH3   0  -0.740   6.2538  -16.4125  6.5220
 RY8  C1   C  CR5   0   0.052  -6.3804  -13.6176  4.7587
 RY8  C11  C  CR6   0   0.057  -2.9908  -14.5804  4.1591
 RY8  C12  C  CH3   0  -0.719  -7.3490  -12.5622  5.1640
 RY8  C16  C  CR16  0  -0.294   6.1253  -15.9031  4.0813
 RY8  C18  C  CR6   0  -0.209   5.4036  -15.6141  2.9305
 RY8  C19  C  CR6   0   0.039   4.0680  -15.9659  5.3422
 RY8  C9   C  CR16  0  -0.285  -2.2759  -13.4019  4.3833
 RY8  N14  N  NH1   0  -0.766   1.9604  -15.5876  4.1917
 RY8  N2   N  N     0  -0.401  -5.0997  -13.4583  4.7019
 RY8  N24  N  NC2   0  -0.879   6.7036  -16.9147  0.8772
 RY8  O25  O  OS    0  -0.654   5.3325  -14.8966  0.4163
 RY8  O26  O  OS    0  -0.658   7.5092  -14.7085  1.6699
 RY8  O27  O  O     0  -0.458   1.8564  -13.4348  3.5021
 RY8  S23  S  S     0   1.360   6.2703  -15.4173  1.3964
 RY8  S3   S  S2    0   0.244  -6.9025  -15.1972  4.2860
 RY8  H1   H  HCR5  0   0.308  -5.0240  -16.6307  3.6594
 RY8  H2   H  HCR6  0   0.264  -0.3665  -12.4506  4.4413
 RY8  H3   H  HCR6  0   0.269  -0.3858  -16.6261  3.4500
 RY8  H4   H  HCR6  0   0.259  -2.7983  -16.6618  3.6218
 RY8  H5   H  HCR6  0   0.287   3.4631  -15.3123  2.0564
 RY8  H6   H  HCH3  0   0.255   6.1392  -15.6339  7.2782
 RY8  H7   H  HCH3  0   0.253   5.9252  -17.3489  6.9759
 RY8  H8   H  HCH3  0   0.258   7.3154  -16.5035  6.2996
 RY8  H9   H  HCH3  0   0.264   3.2295  -17.1959  6.8907
 RY8  H10  H  HCH3  0   0.259   3.9092  -15.6855  7.4671
 RY8  H11  H  HCH3  0   0.252   2.3630  -15.6858  6.6366
 RY8  H12  H  HCH3  0   0.256  -8.3325  -12.9742  5.3792
 RY8  H13  H  HCH3  0   0.269  -6.9895  -12.0453  6.0525
 RY8  H14  H  HCH3  0   0.271  -7.4611  -11.8234  4.3692
 RY8  H15  H  HCR6  0   0.277   7.2050  -15.9800  4.0509
 RY8  H16  H  HCR6  0   0.261  -2.8045  -12.4966  4.6473
 RY8  H17  H  HNH1  0   0.420   1.4496  -16.3328  4.6398
 RY8  H18  H  HNC2  0   0.417   7.3828  -17.3781  1.4701
 RY8  H19  H  HNC2  0   0.418   5.9182  -17.5219  0.6714
 RY8  C22  C  CH3   0  -0.740   3.3522  -16.1378  6.6477

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
 RY8  O25  S23  double    1.453  0.020  1.453
 RY8  N24  S23  single    1.643  0.020  1.643
 RY8  S23  O26  double    1.453  0.020  1.453
 RY8  S23  C18  single    1.773  0.020  1.773
 RY8  C20  C18  aromatic  1.380  0.020  1.380
 RY8  C20  C15  aromatic  1.391  0.020  1.391
 RY8  C18  C16  aromatic  1.389  0.020  1.389
 RY8  C5   S3   aromatic  1.707  0.020  1.707
 RY8  C5   C4   aromatic  1.365  0.020  1.365
 RY8  C8   C10  aromatic  1.383  0.020  1.383
 RY8  C8   C6   aromatic  1.394  0.020  1.394
 RY8  C10  C11  aromatic  1.396  0.020  1.396
 RY8  S3   C1   aromatic  1.730  0.020  1.730
 RY8  O27  C13  double    1.218  0.020  1.218
 RY8  C13  N14  single    1.358  0.020  1.358
 RY8  C13  C6   single    1.489  0.020  1.489
 RY8  N14  C15  single    1.410  0.020  1.410
 RY8  C6   C7   aromatic  1.392  0.020  1.392
 RY8  C15  C19  aromatic  1.397  0.020  1.397
 RY8  C11  C4   single    1.467  0.020  1.467
 RY8  C11  C9   aromatic  1.397  0.020  1.397
 RY8  C4   N2   aromatic  1.370  0.020  1.370
 RY8  C16  C17  aromatic  1.386  0.020  1.386
 RY8  C7   C9   aromatic  1.383  0.020  1.383
 RY8  C1   N2   aromatic  1.292  0.020  1.292
 RY8  C1   C12  single    1.489  0.020  1.489
 RY8  C19  C17  aromatic  1.406  0.020  1.406
 RY8  C19  C22  single    1.499  0.020  1.499
 RY8  C17  C21  single    1.500  0.020  1.500
 RY8  C5   H1   single    0.930  0.020  1.080
 RY8  C7   H2   single    0.930  0.020  1.080
 RY8  C8   H3   single    0.930  0.020  1.080
 RY8  C10  H4   single    0.930  0.020  1.080
 RY8  C20  H5   single    0.930  0.020  1.080
 RY8  C21  H6   single    0.970  0.020  1.090
 RY8  C21  H7   single    0.970  0.020  1.090
 RY8  C21  H8   single    0.970  0.020  1.090
 RY8  C22  H9   single    0.970  0.020  1.090
 RY8  C22  H10  single    0.970  0.020  1.090
 RY8  C22  H11  single    0.970  0.020  1.090
 RY8  C12  H12  single    0.970  0.020  1.090
 RY8  C12  H13  single    0.970  0.020  1.090
 RY8  C12  H14  single    0.970  0.020  1.090
 RY8  C16  H15  single    0.930  0.020  1.080
 RY8  C9   H16  single    0.930  0.020  1.080
 RY8  N14  H17  single    0.860  0.020  1.020
 RY8  N24  H18  single    0.890  0.020  1.040
 RY8  N24  H19  single    0.890  0.020  1.040

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
 RY8  N2   C4   C11  119.38  3.000
 RY8  N2   C4   C5   114.41  3.000
 RY8  C11  C4   C5   126.20  3.000
 RY8  H1   C5   S3   121.07  3.000
 RY8  H1   C5   C4   128.97  3.000
 RY8  S3   C5   C4   109.96  3.000
 RY8  C13  C6   C8   122.66  3.000
 RY8  C13  C6   C7   118.44  3.000
 RY8  C8   C6   C7   118.89  3.000
 RY8  H2   C7   C9   119.43  3.000
 RY8  H2   C7   C6   119.97  3.000
 RY8  C9   C7   C6   120.59  3.000
 RY8  H3   C8   C10  118.63  3.000
 RY8  H3   C8   C6   120.88  3.000
 RY8  C10  C8   C6   120.47  3.000
 RY8  H4   C10  C11  120.61  3.000
 RY8  H4   C10  C8   118.52  3.000
 RY8  C11  C10  C8   120.87  3.000
 RY8  O27  C13  N14  122.81  3.000
 RY8  N14  C13  C6   115.35  3.000
 RY8  O27  C13  C6   121.83  3.000
 RY8  N14  C15  C19  120.02  3.000
 RY8  C19  C15  C20  121.26  3.000
 RY8  N14  C15  C20  118.72  3.000
 RY8  C19  C17  C16  119.68  3.000
 RY8  C19  C17  C21  120.56  3.000
 RY8  C16  C17  C21  119.75  3.000
 RY8  H5   C20  C18  121.26  3.000
 RY8  H5   C20  C15  119.98  3.000
 RY8  C18  C20  C15  118.75  3.000
 RY8  H8   C21  H7   107.87  3.000
 RY8  H8   C21  H6   107.68  3.000
 RY8  H7   C21  H6   107.00  3.000
 RY8  H8   C21  C17  111.18  3.000
 RY8  H7   C21  C17  111.51  3.000
 RY8  H6   C21  C17  111.41  3.000
 RY8  S3   C1   N2   113.57  3.000
 RY8  N2   C1   C12  124.72  3.000
 RY8  S3   C1   C12  121.70  3.000
 RY8  C9   C11  C10  118.36  3.000
 RY8  C9   C11  C4   120.14  3.000
 RY8  C10  C11  C4   121.50  3.000
 RY8  H14  C12  H13  107.87  3.000
 RY8  H14  C12  H12  107.93  3.000
 RY8  H13  C12  H12  108.47  3.000
 RY8  H14  C12  C1   110.40  3.000
 RY8  H13  C12  C1   110.11  3.000
 RY8  H12  C12  C1   111.94  3.000
 RY8  H15  C16  C18  120.64  3.000
 RY8  H15  C16  C17  119.24  3.000
 RY8  C18  C16  C17  120.12  3.000
 RY8  S23  C18  C16  119.08  3.000
 RY8  C16  C18  C20  121.21  3.000
 RY8  S23  C18  C20  119.70  3.000
 RY8  C22  C19  C17  119.98  3.000
 RY8  C22  C19  C15  121.06  3.000
 RY8  C17  C19  C15  118.96  3.000
 RY8  H16  C9   C11  119.71  3.000
 RY8  H16  C9   C7   119.50  3.000
 RY8  C11  C9   C7   120.79  3.000
 RY8  H17  N14  C15  117.48  3.000
 RY8  H17  N14  C13  118.53  3.000
 RY8  C15  N14  C13  123.02  3.000
 RY8  C1   N2   C4   112.31  3.000
 RY8  H19  N24  H18  111.34  3.000
 RY8  H19  N24  S23  113.93  3.000
 RY8  H18  N24  S23  114.11  3.000
 RY8  O26  S23  O25  120.16  3.000
 RY8  O26  S23  N24  106.21  3.000
 RY8  O25  S23  N24  106.48  3.000
 RY8  O26  S23  C18  107.94  3.000
 RY8  N24  S23  C18  107.53  3.000
 RY8  O25  S23  C18  107.93  3.000
 RY8  C1   S3   C5    89.74  3.000
 RY8  H11  C22  H10  107.47  3.000
 RY8  H11  C22  H9   107.61  3.000
 RY8  H10  C22  H9   106.99  3.000
 RY8  H11  C22  C19  112.20  3.000
 RY8  H10  C22  C19  111.32  3.000
 RY8  H9   C22  C19  111.00  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
 RY8  CONST_01  C1   S3   C5   C4      0.00   0.0  0
 RY8  CONST_02  C8   C10  C11  C4    180.00   0.0  0
 RY8  CONST_03  C7   C9   C11  C4    180.00   0.0  0
 RY8  CONST_04  S3   C1   N2   C4      0.00   0.0  0
 RY8  CONST_05  N2   C1   S3   C5      0.00   0.0  0
 RY8  CONST_06  C10  C11  C4   C5      0.00   0.0  0
 RY8  CONST_07  C9   C11  C4   C5    180.00   0.0  0
 RY8  CONST_08  C1   N2   C4   C5      0.00   0.0  0
 RY8  CONST_09  C11  C10  C8   C6      0.00   0.0  0
 RY8  CONST_10  C11  C9   C7   C6      0.00   0.0  0
 RY8  CONST_11  C10  C8   C6   C7      0.00   0.0  0
 RY8  CONST_12  C10  C11  C9   C7      0.00   0.0  0
 RY8  CONST_13  C9   C11  C10  C8      0.00   0.0  0
 RY8  CONST_14  C9   C7   C6   C8      0.00   0.0  0
 RY8  CONST_15  N2   C4   C11  C10   180.00   0.0  0
 RY8  CONST_16  C16  C18  C20  C15     0.00   0.0  0
 RY8  CONST_17  C16  C17  C19  C15     0.00   0.0  0
 RY8  CONST_18  C20  C18  C16  C17     0.00   0.0  0
 RY8  CONST_19  C20  C15  C19  C17     0.00   0.0  0
 RY8  CONST_20  C11  C4   N2   C1    180.00   0.0  0
 RY8  CONST_21  S3   C5   C4   C11   180.00   0.0  0
 RY8  CONST_22  C19  C15  C20  C18     0.00   0.0  0
 RY8  CONST_23  C19  C17  C16  C18     0.00   0.0  0
 RY8  CONST_24  N2   C4   C11  C9      0.00   0.0  0
 RY8  CONST_25  S3   C5   C4   N2      0.00   0.0  0
 RY8  CONST_26  C12  C1   N2   C4    180.00   0.0  0
 RY8  CONST_27  C12  C1   S3   C5    180.00   0.0  0
 RY8  CONST_28  C13  C6   C8   C10   180.00   0.0  0
 RY8  CONST_29  C9   C7   C6   C13   180.00   0.0  0
 RY8  CONST_30  S23  C18  C20  C15   180.00   0.0  0
 RY8  CONST_31  C21  C17  C19  C15   180.00   0.0  0
 RY8  CONST_32  S23  C18  C16  C17   180.00   0.0  0
 RY8  CONST_33  N14  C15  C19  C17   180.00   0.0  0
 RY8  CONST_34  C22  C19  C15  C20   180.00   0.0  0
 RY8  CONST_35  C18  C16  C17  C21   180.00   0.0  0
 RY8  CONST_36  C16  C17  C19  C22   180.00   0.0  0
 RY8  CONST_37  N14  C15  C20  C18   180.00   0.0  0
 RY8  CONST_38  H4   C10  C11  C4      0.00   0.0  0
 RY8  CONST_39  H16  C9   C11  C4      0.00   0.0  0
 RY8  CONST_40  H3   C8   C6   C7    180.00   0.0  0
 RY8  CONST_41  H2   C7   C6   C8    180.00   0.0  0
 RY8  CONST_42  H15  C16  C18  C20   180.00   0.0  0
 RY8  CONST_43  H1   C5   S3   C1    180.00   0.0  0
 RY8  CONST_44  H5   C20  C18  C16   180.00   0.0  0
 RY8  CONST_45  C15  N14  C13  C6    180.00   0.0  0
 RY8  CONST_49  O27  C13  N14  C15     0.00   0.0  0
 RY8  Var_01    O27  C13  C6   C7    -29.66  30.0  2
 RY8  Var_02    O25  S23  C18  C20    11.39  30.0  2
 RY8  Var_03    H9   C22  C19  C15   100.09  30.0  2
 RY8  Var_04    H6   C21  C17  C16   117.42  30.0  2
 RY8  Var_05    H12  C12  C1   N2   -165.74  30.0  2
 RY8  Var_06    H18  N24  S23  C18   -66.12  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
 RY8  plan-1  C4   0.020
 RY8  plan-1  C5   0.020
 RY8  plan-1  C1   0.020
 RY8  plan-1  C11  0.020
 RY8  plan-1  C12  0.020
 RY8  plan-1  N2   0.020
 RY8  plan-1  S3   0.020
 RY8  plan-1  H1   0.020
 RY8  plan-2  C4   0.020
 RY8  plan-2  C6   0.020
 RY8  plan-2  C7   0.020
 RY8  plan-2  C8   0.020
 RY8  plan-2  C10  0.020
 RY8  plan-2  C13  0.020
 RY8  plan-2  C11  0.020
 RY8  plan-2  C9   0.020
 RY8  plan-2  H2   0.020
 RY8  plan-2  H3   0.020
 RY8  plan-2  H4   0.020
 RY8  plan-2  H16  0.020
 RY8  plan-3  C15  0.020
 RY8  plan-3  C17  0.020
 RY8  plan-3  C20  0.020
 RY8  plan-3  C21  0.020
 RY8  plan-3  C16  0.020
 RY8  plan-3  C18  0.020
 RY8  plan-3  C19  0.020
 RY8  plan-3  N14  0.020
 RY8  plan-3  S23  0.020
 RY8  plan-3  H5   0.020
 RY8  plan-3  H15  0.020
 RY8  plan-3  C22  0.020
 RY8  plan-4  C6   0.020
 RY8  plan-4  C13  0.020
 RY8  plan-4  C15  0.020
 RY8  plan-4  N14  0.020
 RY8  plan-4  O27  0.020
 RY8  plan-4  H17  0.020

