# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 17:01:41 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)C=CC2=O)cc1
#
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
 75Y  75Y  2-[2,5-bis(oxidanylidene)pyrrol-1-yl]-~{N}-(4-sulfamoylphenyl)ethanamide  ligand  32  21  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_75Y
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
 75Y  C4   C  CR6   0  -0.229  -3.3338  -0.0830  -0.0696
 75Y  C5   C  CR16  0  -0.224  -2.3957   0.8951   0.2137
 75Y  C6   C  CR16  0  -0.302  -1.0425   0.6276   0.0760
 75Y  C20  C  CR5   0   0.569   4.7556  -0.2970   1.1100
 75Y  C16  C  CR5   0   0.568   4.8823   0.6060  -0.9705
 75Y  C18  C  CR15  0  -0.308   5.9239   1.2426  -0.1145
 75Y  C19  C  CR15  0  -0.308   5.8503   0.7147   1.1009
 75Y  O21  O  O     0  -0.396   4.3565  -0.9579   2.0325
 75Y  N15  N  NR5   0  -0.563   4.2619  -0.3455  -0.1814
 75Y  C14  C  CH2   0  -0.463   3.1017  -1.0841  -0.5655
 75Y  C12  C  C     0   0.549   1.8318  -0.3066  -0.2389
 75Y  O13  O  O     0  -0.439   1.8685   0.8152   0.2172
 75Y  C1   C  CR6   0   0.403  -0.6266  -0.6354  -0.3479
 75Y  C2   C  CR16  0  -0.340  -1.5877  -1.6142  -0.6312
 75Y  C3   C  CR16  0  -0.203  -2.9311  -1.3451  -0.4933
 75Y  S18  S  S     0   1.361  -5.0539   0.2473   0.1318
 75Y  O9   O  OS    0  -0.669  -5.7075  -0.9078   0.7313
 75Y  O10  O  OS    0  -0.653  -5.1898   1.5339   0.8022
 75Y  N8   N  NC2   0  -0.887  -5.5594   0.2814  -1.4411
 75Y  H1   H  HCR6  0   0.286  -2.7032   1.8770   0.5456
 75Y  H2   H  HCR6  0   0.295  -0.3320   1.4052   0.2997
 75Y  H3   H  HCR5  0   0.306   6.5945   2.0044  -0.4816
 75Y  H4   H  HCR5  0   0.306   6.4447   0.9398   1.9730
 75Y  H5   H  HCH2  0   0.324   3.1417  -1.2919  -1.6363
 75Y  H6   H  HCH2  0   0.320   3.0956  -2.0491  -0.0559
 75Y  H7   H  HNH1  0   0.430   0.8392  -1.9383  -0.8818
 75Y  H8   H  HCR6  0   0.289  -1.2738  -2.5975  -0.9590
 75Y  H9   H  HCR6  0   0.289  -3.6532  -2.1194  -0.7152
 75Y  H10  H  HNC2  0   0.419  -6.5699   0.1971  -1.5077
 75Y  H11  H  HNC2  0   0.415  -5.2456   1.1118  -1.9334
 75Y  N11  N  NH1   0  -0.748   0.7030  -1.0060  -0.5172
 75Y  O17  O  O     0  -0.396   4.6114   0.8455  -2.1179

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
 75Y  O21  C20  double    1.203  0.020  1.203
 75Y  C19  C20  single    1.491  0.020  1.491
 75Y  C19  C18  double    1.327  0.020  1.327
 75Y  C20  N15  single    1.383  0.020  1.383
 75Y  C18  C16  single    1.491  0.020  1.491
 75Y  N15  C16  single    1.383  0.020  1.383
 75Y  N15  C14  single    1.428  0.020  1.428
 75Y  C16  O17  double    1.203  0.020  1.203
 75Y  C14  C12  single    1.524  0.020  1.524
 75Y  C12  O13  double    1.212  0.020  1.212
 75Y  C12  N11  single    1.357  0.020  1.357
 75Y  N11  C1   single    1.391  0.020  1.391
 75Y  C1   C6   aromatic  1.396  0.020  1.396
 75Y  C1   C2   aromatic  1.401  0.020  1.401
 75Y  C6   C5   aromatic  1.386  0.020  1.386
 75Y  C2   C3   aromatic  1.377  0.020  1.377
 75Y  C5   C4   aromatic  1.384  0.020  1.384
 75Y  C3   C4   aromatic  1.391  0.020  1.391
 75Y  C4   S18  single    1.763  0.020  1.763
 75Y  N8   S18  single    1.652  0.020  1.652
 75Y  O10  S18  double    1.457  0.020  1.457
 75Y  S18  O9   double    1.456  0.020  1.456
 75Y  C5   H1   single    0.930  0.020  1.080
 75Y  C6   H2   single    0.930  0.020  1.080
 75Y  C18  H3   single    0.930  0.020  1.080
 75Y  C19  H4   single    0.930  0.020  1.080
 75Y  C14  H5   single    0.970  0.020  1.090
 75Y  C14  H6   single    0.970  0.020  1.090
 75Y  N11  H7   single    0.860  0.020  1.020
 75Y  C2   H8   single    0.930  0.020  1.080
 75Y  C3   H9   single    0.930  0.020  1.080
 75Y  N8   H10  single    0.890  0.020  1.040
 75Y  N8   H11  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
 75Y  S18  C4   C3   119.16  3.000
 75Y  S18  C4   C5   120.35  3.000
 75Y  C3   C4   C5   120.48  3.000
 75Y  H1   C5   C6   118.90  3.000
 75Y  H1   C5   C4   120.78  3.000
 75Y  C6   C5   C4   120.32  3.000
 75Y  H2   C6   C1   121.33  3.000
 75Y  H2   C6   C5   118.95  3.000
 75Y  C1   C6   C5   119.71  3.000
 75Y  N15  C20  O21  125.33  3.000
 75Y  N15  C20  C19  106.27  3.000
 75Y  O21  C20  C19  128.40  3.000
 75Y  N15  C16  C18  106.23  3.000
 75Y  N15  C16  O17  125.46  3.000
 75Y  C18  C16  O17  128.30  3.000
 75Y  H3   C18  C19  128.81  3.000
 75Y  H3   C18  C16  122.70  3.000
 75Y  C19  C18  C16  108.49  3.000
 75Y  H4   C19  C18  128.79  3.000
 75Y  H4   C19  C20  122.77  3.000
 75Y  C18  C19  C20  108.44  3.000
 75Y  C14  N15  C16  124.53  3.000
 75Y  C14  N15  C20  124.00  3.000
 75Y  C16  N15  C20  110.39  3.000
 75Y  H6   C14  H5   106.85  3.000
 75Y  H6   C14  C12  110.26  3.000
 75Y  H5   C14  C12  109.74  3.000
 75Y  H6   C14  N15  109.65  3.000
 75Y  H5   C14  N15  109.42  3.000
 75Y  C12  C14  N15  110.82  3.000
 75Y  N11  C12  O13  125.44  3.000
 75Y  N11  C12  C14  112.72  3.000
 75Y  O13  C12  C14  121.85  3.000
 75Y  C2   C1   N11  116.43  3.000
 75Y  C2   C1   C6   119.30  3.000
 75Y  N11  C1   C6   124.27  3.000
 75Y  H8   C2   C3   119.38  3.000
 75Y  H8   C2   C1   119.79  3.000
 75Y  C3   C2   C1   120.83  3.000
 75Y  H9   C3   C2   119.39  3.000
 75Y  H9   C3   C4   121.25  3.000
 75Y  C2   C3   C4   119.36  3.000
 75Y  N8   S18  O10  113.03  3.000
 75Y  O10  S18  O9   117.98  3.000
 75Y  N8   S18  O9   105.72  3.000
 75Y  O9   S18  C4   109.65  3.000
 75Y  O10  S18  C4   108.00  3.000
 75Y  N8   S18  C4   101.16  3.000
 75Y  H11  N8   H10  110.09  3.000
 75Y  H11  N8   S18  112.58  3.000
 75Y  H10  N8   S18  111.40  3.000
 75Y  H7   N11  C1   114.76  3.000
 75Y  H7   N11  C12  115.95  3.000
 75Y  C1   N11  C12  129.28  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
 75Y  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 75Y  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 75Y  CONST_03  C2   C1   C6   C5     0.00   0.0  0
 75Y  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 75Y  CONST_05  C3   C2   C1   C6     0.00   0.0  0
 75Y  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 75Y  CONST_07  C19  C20  N15  C16    0.00   0.0  0
 75Y  CONST_08  N11  C1   C6   C5   180.00   0.0  0
 75Y  CONST_09  S18  C4   C5   C6   180.00   0.0  0
 75Y  CONST_10  C3   C2   C1   N11  180.00   0.0  0
 75Y  CONST_11  S18  C4   C3   C2   180.00   0.0  0
 75Y  CONST_12  O21  C20  N15  C16  180.00   0.0  0
 75Y  CONST_13  C14  N15  C20  C19  180.00   0.0  0
 75Y  CONST_14  H2   C6   C5   C4   180.00   0.0  0
 75Y  CONST_15  H8   C2   C3   C4   180.00   0.0  0
 75Y  CONST_16  H9   C3   C4   C5   180.00   0.0  0
 75Y  CONST_17  H1   C5   C6   C1   180.00   0.0  0
 75Y  CONST_18  C12  N11  C1   C6     0.00   0.0  0
 75Y  CONST_19  C2   C1   N11  C12  180.00   0.0  0
 75Y  CONST_20  C14  N15  C20  O21    0.00   0.0  0
 75Y  CONST_21  H7   N11  C1   C6   180.00   0.0  0
 75Y  CONST_22  C1   N11  C12  C14  180.00   0.0  0
 75Y  CONST_23  C1   N11  C12  O13    0.00   0.0  0
 75Y  Var_01    N8   S18  C4   C5   110.01  30.0  2
 75Y  Var_02    C12  C14  N15  C20   81.15  30.0  3
 75Y  Var_03    O13  C12  C14  N15    3.69  30.0  3
 75Y  Var_04    H10  N8   S18  C4   163.65  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
 75Y  plan-1  C20  0.020
 75Y  plan-1  C16  0.020
 75Y  plan-1  C18  0.020
 75Y  plan-1  C19  0.020
 75Y  plan-1  O21  0.020
 75Y  plan-1  N15  0.020
 75Y  plan-1  C14  0.020
 75Y  plan-1  H3   0.020
 75Y  plan-1  H4   0.020
 75Y  plan-1  O17  0.020
 75Y  plan-2  C4   0.020
 75Y  plan-2  C5   0.020
 75Y  plan-2  C6   0.020
 75Y  plan-2  C1   0.020
 75Y  plan-2  C2   0.020
 75Y  plan-2  C3   0.020
 75Y  plan-2  S18  0.020
 75Y  plan-2  H1   0.020
 75Y  plan-2  H2   0.020
 75Y  plan-2  H8   0.020
 75Y  plan-2  H9   0.020
 75Y  plan-2  N11  0.020
 75Y  plan-3  C14  0.020
 75Y  plan-3  C12  0.020
 75Y  plan-3  O13  0.020
 75Y  plan-3  C1   0.020
 75Y  plan-3  H7   0.020
 75Y  plan-3  N11  0.020

