# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 13:50:49 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1ccccc1[S](=O)(=O)NC(=O)Nc2nc(I)cc(OC)n2
#
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
 G8A  G8A  'ethyl 2-{[(4-iodo-6-methoxypyrimidin-2-yl)carbamoyl]sulfamoyl}benzoate'  ligand  42  27  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G8A
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
 G8A  C02  C  CR6   0   0.025   3.7829   0.4248  -0.0452
 G8A  C04  C  CR6   0   0.617   1.9248   1.4971   0.5573
 G8A  C06  C  C     0   0.777  -0.2619   0.4766   1.0871
 G8A  C09  C  CR6   0  -0.224  -2.9952  -1.1359   0.1451
 G8A  C10  C  CR6   0   0.043  -3.6836  -0.6504  -0.9712
 G8A  C11  C  C     0   0.534  -4.1014   0.7766  -1.1255
 G8A  C13  C  CH2   0  -0.184  -5.8430   2.1790  -1.8979
 G8A  C14  C  CH3   0  -0.689  -7.2511   2.0052  -2.4089
 G8A  C16  C  CR16  0  -0.258  -3.9105  -1.5149  -2.0348
 G8A  C17  C  CR16  0  -0.221  -3.4441  -2.8219  -1.9999
 G8A  C18  C  CR16  0  -0.240  -2.7588  -3.2860  -0.8906
 G8A  C19  C  CR16  0  -0.212  -2.5439  -2.4454   0.1921
 G8A  C24  C  CR6   0   0.583   3.7840   2.7358   0.2579
 G8A  C26  C  CH3   0  -0.424   3.6974   5.0753   0.5639
 G8A  C27  C  CR16  0  -0.375   4.5169   1.5820  -0.0697
 G8A  I01  I  I     0   0.089   4.7217  -1.4024  -0.5222
 G8A  N03  N  N     0  -0.416   2.5002   0.3501   0.2566
 G8A  N05  N  NH1   0  -0.747   0.5865   1.5353   0.8847
 G8A  N07  N  NC1   0  -0.833  -1.5619   0.9127   1.3047
 G8A  N23  N  N     0  -0.505   2.5062   2.6923   0.5694
 G8A  O12  O  O2    0  -0.441  -5.3324   0.8688  -1.5765
 G8A  O15  O  O     0  -0.439  -3.3713   1.7127  -0.9172
 G8A  O20  O  OS    0  -0.633  -3.9819   0.6743   1.7745
 G8A  O21  O  OS    0  -0.616  -2.3900  -1.0264   2.6916
 G8A  O22  O  O     0  -0.429   0.0404  -0.6886   1.0973
 G8A  O25  O  O2    0  -0.449   4.4215   3.8865   0.2461
 G8A  S08  S  S     0   1.385  -2.8056  -0.1561   1.6147
 G8A  H1   H  HCH2  0   0.245  -5.2024   2.6395  -2.6519
 G8A  H2   H  HCH2  0   0.244  -5.8207   2.8037  -1.0035
 G8A  H3   H  HCH3  0   0.243  -7.6568   2.9817  -2.6709
 G8A  H4   H  HCH3  0   0.239  -7.2786   1.3808  -3.3018
 G8A  H5   H  HCH3  0   0.240  -7.9010   1.5657  -1.6526
 G8A  H6   H  HCR6  0   0.283  -4.4409  -1.1644  -2.9096
 G8A  H7   H  HCR6  0   0.284  -3.6239  -3.4762  -2.8419
 G8A  H8   H  HCR6  0   0.283  -2.3985  -4.3047  -0.8550
 G8A  H9   H  HCR6  0   0.294  -2.0359  -2.8214   1.0676
 G8A  H10  H  HCH3  0   0.242   2.8837   5.2451  -0.1405
 G8A  H11  H  HCH3  0   0.243   3.2931   5.0362   1.5747
 G8A  H12  H  HCH3  0   0.258   4.4173   5.8845   0.4900
 G8A  H13  H  HCR6  0   0.305   5.5663   1.6249  -0.3181
 G8A  H14  H  HNH1  0   0.431   0.2361   2.4681   1.0509
 G8A  H15  H  HNC1  0   0.447  -1.8612   1.8259   0.9814

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
 G8A  C13  C14  single    1.508  0.020  1.508
 G8A  C13  O12  single    1.442  0.020  1.442
 G8A  O15  C11  double    1.205  0.020  1.205
 G8A  O12  C11  single    1.314  0.020  1.314
 G8A  C11  C10  single    1.495  0.020  1.495
 G8A  I01  C02  single    2.109  0.020  2.109
 G8A  C16  C10  aromatic  1.389  0.020  1.389
 G8A  C16  C17  aromatic  1.388  0.020  1.388
 G8A  C10  C09  aromatic  1.398  0.020  1.398
 G8A  C02  N03  aromatic  1.320  0.020  1.320
 G8A  C02  C27  aromatic  1.371  0.020  1.371
 G8A  N03  C04  aromatic  1.318  0.020  1.318
 G8A  C17  C18  aromatic  1.384  0.020  1.384
 G8A  N05  C04  single    1.378  0.020  1.378
 G8A  N05  C06  single    1.372  0.020  1.372
 G8A  C27  C24  aromatic  1.406  0.020  1.406
 G8A  C04  N23  aromatic  1.329  0.020  1.329
 G8A  O21  S08  double    1.446  0.020  1.446
 G8A  N07  C06  single    1.388  0.020  1.388
 G8A  N07  S08  single    1.669  0.020  1.669
 G8A  C09  S08  single    1.776  0.020  1.776
 G8A  C09  C19  aromatic  1.386  0.020  1.386
 G8A  C06  O22  double    1.204  0.020  1.204
 G8A  C24  N23  aromatic  1.316  0.020  1.316
 G8A  C24  O25  single    1.316  0.020  1.316
 G8A  S08  O20  double    1.449  0.020  1.449
 G8A  C18  C19  aromatic  1.387  0.020  1.387
 G8A  C26  O25  single    1.428  0.020  1.428
 G8A  C13  H1   single    0.970  0.020  1.090
 G8A  C13  H2   single    0.970  0.020  1.090
 G8A  C14  H3   single    0.970  0.020  1.090
 G8A  C14  H4   single    0.970  0.020  1.090
 G8A  C14  H5   single    0.970  0.020  1.090
 G8A  C16  H6   single    0.930  0.020  1.080
 G8A  C17  H7   single    0.930  0.020  1.080
 G8A  C18  H8   single    0.930  0.020  1.080
 G8A  C19  H9   single    0.930  0.020  1.080
 G8A  C26  H10  single    0.970  0.020  1.090
 G8A  C26  H11  single    0.970  0.020  1.090
 G8A  C26  H12  single    0.970  0.020  1.090
 G8A  C27  H13  single    0.930  0.020  1.080
 G8A  N05  H14  single    0.860  0.020  1.020
 G8A  N07  H15  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
 G8A  N03  C02  I01  115.80  3.000
 G8A  N03  C02  C27  124.92  3.000
 G8A  I01  C02  C27  119.28  3.000
 G8A  N23  C04  N05  113.43  3.000
 G8A  N23  C04  N03  126.42  3.000
 G8A  N05  C04  N03  120.14  3.000
 G8A  O22  C06  N07  122.54  3.000
 G8A  O22  C06  N05  126.36  3.000
 G8A  N07  C06  N05  111.09  3.000
 G8A  S08  C09  C19  117.28  3.000
 G8A  C19  C09  C10  121.02  3.000
 G8A  S08  C09  C10  121.43  3.000
 G8A  C16  C10  C11  117.99  3.000
 G8A  C16  C10  C09  118.39  3.000
 G8A  C11  C10  C09  123.46  3.000
 G8A  O15  C11  O12  124.90  3.000
 G8A  O12  C11  C10  111.36  3.000
 G8A  O15  C11  C10  123.66  3.000
 G8A  H2   C13  H1   108.22  3.000
 G8A  H2   C13  O12  109.27  3.000
 G8A  H1   C13  O12  109.23  3.000
 G8A  H2   C13  C14  111.28  3.000
 G8A  H1   C13  C14  111.27  3.000
 G8A  O12  C13  C14  107.54  3.000
 G8A  H5   C14  H4   108.81  3.000
 G8A  H5   C14  H3   107.83  3.000
 G8A  H4   C14  H3   107.88  3.000
 G8A  H5   C14  C13  111.60  3.000
 G8A  H4   C14  C13  111.55  3.000
 G8A  H3   C14  C13  109.02  3.000
 G8A  H6   C16  C17  119.36  3.000
 G8A  H6   C16  C10  119.85  3.000
 G8A  C17  C16  C10  120.78  3.000
 G8A  H7   C17  C18  120.23  3.000
 G8A  H7   C17  C16  119.62  3.000
 G8A  C18  C17  C16  120.15  3.000
 G8A  H8   C18  C19  119.57  3.000
 G8A  H8   C18  C17  120.49  3.000
 G8A  C19  C18  C17  119.94  3.000
 G8A  H9   C19  C18  119.64  3.000
 G8A  H9   C19  C09  120.65  3.000
 G8A  C18  C19  C09  119.70  3.000
 G8A  O25  C24  N23  120.11  3.000
 G8A  O25  C24  C27  117.59  3.000
 G8A  N23  C24  C27  122.30  3.000
 G8A  H12  C26  H11  109.64  3.000
 G8A  H12  C26  H10  109.58  3.000
 G8A  H11  C26  H10  109.17  3.000
 G8A  H12  C26  O25  105.61  3.000
 G8A  H11  C26  O25  111.40  3.000
 G8A  H10  C26  O25  111.38  3.000
 G8A  H13  C27  C24  121.88  3.000
 G8A  H13  C27  C02  123.94  3.000
 G8A  C24  C27  C02  114.18  3.000
 G8A  C04  N03  C02  115.29  3.000
 G8A  H14  N05  C06  118.28  3.000
 G8A  H14  N05  C04  113.67  3.000
 G8A  C06  N05  C04  127.90  3.000
 G8A  H15  N07  S08  114.59  3.000
 G8A  H15  N07  C06  120.62  3.000
 G8A  S08  N07  C06  121.72  3.000
 G8A  C24  N23  C04  116.89  3.000
 G8A  C13  O12  C11  118.15  3.000
 G8A  C26  O25  C24  118.71  3.000
 G8A  O21  S08  O20  119.76  3.000
 G8A  O20  S08  N07  104.98  3.000
 G8A  O21  S08  N07  108.04  3.000
 G8A  O20  S08  C09  108.71  3.000
 G8A  N07  S08  C09  106.21  3.000
 G8A  O21  S08  C09  108.35  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
 G8A  CONST_01  N23  C04  N03  C02     0.00   0.0  0
 G8A  CONST_02  N23  C24  C27  C02     0.00   0.0  0
 G8A  CONST_03  C27  C02  N03  C04     0.00   0.0  0
 G8A  CONST_04  C27  C24  N23  C04     0.00   0.0  0
 G8A  CONST_05  C17  C16  C10  C09     0.00   0.0  0
 G8A  CONST_06  C17  C18  C19  C09     0.00   0.0  0
 G8A  CONST_07  C18  C17  C16  C10     0.00   0.0  0
 G8A  CONST_08  C18  C19  C09  C10     0.00   0.0  0
 G8A  CONST_09  C19  C09  C10  C16     0.00   0.0  0
 G8A  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 G8A  CONST_11  N03  C02  C27  C24     0.00   0.0  0
 G8A  CONST_12  N03  C04  N23  C24     0.00   0.0  0
 G8A  CONST_13  N05  C04  N03  C02   180.00   0.0  0
 G8A  CONST_14  O25  C24  C27  C02   180.00   0.0  0
 G8A  CONST_15  I01  C02  N03  C04   180.00   0.0  0
 G8A  CONST_16  O25  C24  N23  C04   180.00   0.0  0
 G8A  CONST_17  C17  C16  C10  C11   180.00   0.0  0
 G8A  CONST_18  C19  C09  C10  C11   180.00   0.0  0
 G8A  CONST_19  S08  C09  C10  C16   180.00   0.0  0
 G8A  CONST_20  S08  C09  C19  C18   180.00   0.0  0
 G8A  CONST_21  I01  C02  C27  C24   180.00   0.0  0
 G8A  CONST_22  N05  C04  N23  C24   180.00   0.0  0
 G8A  CONST_23  H6   C16  C10  C09   180.00   0.0  0
 G8A  CONST_24  H8   C18  C19  C09   180.00   0.0  0
 G8A  CONST_25  H7   C17  C16  C10   180.00   0.0  0
 G8A  CONST_26  H9   C19  C09  C10   180.00   0.0  0
 G8A  CONST_27  H13  C27  C02  N03   180.00   0.0  0
 G8A  CONST_28  N03  C04  N05  C06     0.00   0.0  0
 G8A  CONST_29  N23  C04  N05  C06   180.00   0.0  0
 G8A  CONST_30  H14  N05  C04  N03   180.00   0.0  0
 G8A  CONST_31  O22  C06  N05  C04     0.00   0.0  0
 G8A  CONST_32  N07  C06  N05  C04   180.00   0.0  0
 G8A  CONST_33  S08  N07  C06  O22     0.00   0.0  0
 G8A  CONST_34  S08  N07  C06  N05   180.00   0.0  0
 G8A  Var_01    O15  C11  C10  C09    47.16  30.0  2
 G8A  Var_02    O21  S08  C09  C10   164.63  30.0  2
 G8A  Var_03    C27  C24  O25  C26   179.47  30.0  1
 G8A  Var_04    C09  S08  N07  C06   -64.65  30.0  3
 G8A  Var_05    H10  C26  O25  C24   -61.08  30.0  3
 G8A  Var_06    C14  C13  O12  C11   179.08  30.0  2
 G8A  Var_07    H3   C14  C13  O12  -179.32  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
 G8A  plan-1  C02  0.020
 G8A  plan-1  C04  0.020
 G8A  plan-1  C24  0.020
 G8A  plan-1  C27  0.020
 G8A  plan-1  I01  0.020
 G8A  plan-1  N03  0.020
 G8A  plan-1  N05  0.020
 G8A  plan-1  N23  0.020
 G8A  plan-1  O25  0.020
 G8A  plan-1  H13  0.020
 G8A  plan-2  C10  0.020
 G8A  plan-2  C11  0.020
 G8A  plan-2  O12  0.020
 G8A  plan-2  O15  0.020
 G8A  plan-3  C09  0.020
 G8A  plan-3  C10  0.020
 G8A  plan-3  C11  0.020
 G8A  plan-3  C16  0.020
 G8A  plan-3  C17  0.020
 G8A  plan-3  C18  0.020
 G8A  plan-3  C19  0.020
 G8A  plan-3  S08  0.020
 G8A  plan-3  H6   0.020
 G8A  plan-3  H7   0.020
 G8A  plan-3  H8   0.020
 G8A  plan-3  H9   0.020
 G8A  plan-4  C04  0.020
 G8A  plan-4  C06  0.020
 G8A  plan-4  N05  0.020
 G8A  plan-4  N07  0.020
 G8A  plan-4  O22  0.020
 G8A  plan-4  S08  0.020
 G8A  plan-4  H14  0.020
 G8A  plan-4  H15  0.020

