# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 11:13:18 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)[S](=O)(=O)c1cccc(NC(=O)C2=NN(Cc3ccccc3)C(=O)c4ccccc24)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
 70Q  70Q  3-benzyl-N-[3-(dimethylsulfamoyl)phenyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide  ligand  55  33  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_70Q
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
 70Q  C1   C  CR6   0   0.056   1.6675  -1.3821  -0.1214
 70Q  C2   C  CR6   0   0.579   4.0593  -0.6893   1.1168
 70Q  C3   C  C     0   0.549   0.3620  -1.5561  -0.8443
 70Q  O1   O  OS    0  -0.651  -4.2483   2.4277   1.1823
 70Q  O2   O  OS    0  -0.650  -6.1171   2.0920  -0.4618
 70Q  O3   O  O     0  -0.453   5.0870  -0.2804   1.6271
 70Q  C11  C  CR16  0  -0.328   2.5601  -3.7103  -0.5519
 70Q  C12  C  CR16  0  -0.269   4.9402  -2.9450   0.6880
 70Q  C13  C  CR16  0  -0.255  -4.5654  -0.1314  -1.6997
 70Q  C14  C  CR16  0  -0.235  -3.7379  -0.9874  -2.4081
 70Q  C15  C  CH3   0  -0.539  -4.9959  -0.1016   2.4751
 70Q  C16  C  CH3   0  -0.538  -6.8720  -0.3572   0.9344
 70Q  C17  C  CR16  0  -0.298  -2.4273  -1.2211  -2.0168
 70Q  C18  C  CR16  0  -0.291   2.6489   2.8576  -0.5426
 70Q  C19  C  CR16  0  -0.292   4.8020   2.8937   0.5195
 70Q  C20  C  CR16  0  -0.222   3.6006  -4.6042  -0.4126
 70Q  C21  C  CR16  0  -0.240   4.7962  -4.2252   0.2007
 70Q  C22  C  CR16  0  -0.243   5.2730   3.7559  -0.4625
 70Q  C23  C  CR16  0  -0.241   3.1192   3.7149  -1.5274
 70Q  C24  C  CR16  0  -0.262   4.4337   4.1645  -1.4902
 70Q  N1   N  N     0  -0.242   1.8196  -0.2265   0.4232
 70Q  N2   N  NR6   0  -0.352   2.9383   0.1086   1.0393
 70Q  C4   C  CR66  0   0.140   2.6924  -2.3998  -0.0688
 70Q  C5   C  CR66  0  -0.055   3.8907  -2.0324   0.5640
 70Q  C6   C  CR6   0  -0.185  -4.0446   0.4956  -0.5750
 70Q  N3   N  NH1   0  -0.757  -0.6138  -0.7257  -0.4108
 70Q  N4   N  N     0  -0.538  -5.8538   0.5340   1.4807
 70Q  C7   C  CR16  0  -0.345  -2.7394   0.2860  -0.1659
 70Q  C8   C  CH2   0  -0.409   2.9781   1.4857   1.5361
 70Q  C9   C  CR6   0   0.411  -1.9160  -0.5806  -0.8864
 70Q  O4   O  O     0  -0.448   0.2355  -2.3669  -1.7425
 70Q  C10  C  CR6   0   0.127   3.4882   2.4371   0.4868
 70Q  H1   H  HCR6  0   0.275   1.6495  -4.0309  -1.0306
 70Q  H2   H  HCR6  0   0.271   5.8575  -2.6423   1.1736
 70Q  H3   H  HCR6  0   0.286  -5.5797   0.0463  -2.0286
 70Q  H4   H  HCR6  0   0.277  -4.1158  -1.4822  -3.2924
 70Q  H5   H  HCH3  0   0.271  -5.6399  -0.5298   3.2407
 70Q  H6   H  HCH3  0   0.238  -4.3861  -0.9070   2.0527
 70Q  H7   H  HCH3  0   0.269  -4.3484   0.6255   2.9563
 70Q  H8   H  HCH3  0   0.270  -7.4508  -0.7459   1.7704
 70Q  H9   H  HCH3  0   0.269  -7.5509   0.1820   0.2806
 70Q  H10  H  HCH3  0   0.237  -6.4451  -1.2062   0.3907
 70Q  H11  H  HCR6  0   0.295  -1.8180  -1.8930  -2.5975
 70Q  H12  H  HCR6  0   0.252   1.6202   2.5191  -0.5734
 70Q  H13  H  HCR6  0   0.254   5.4598   2.5739   1.3177
 70Q  H14  H  HCR6  0   0.277   3.4860  -5.6132  -0.7860
 70Q  H15  H  HCR6  0   0.275   5.6033  -4.9383   0.2990
 70Q  H16  H  HCR6  0   0.258   6.2958   4.1077  -0.4235
 70Q  H17  H  HCR6  0   0.258   2.4570   4.0393  -2.3197
 70Q  H18  H  HCR6  0   0.258   4.8007   4.8344  -2.2572
 70Q  H19  H  HNH1  0   0.427  -0.3570  -0.1130   0.3511
 70Q  H20  H  HCR6  0   0.300  -2.3473   0.7949   0.7060
 70Q  H21  H  HCH2  0   0.294   1.9598   1.7351   1.8284
 70Q  H22  H  HCH2  0   0.290   3.6002   1.5133   2.4276
 70Q  S1   S  S     0   1.374  -5.0948   1.5361   0.4073

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
 70Q  C23  C24  aromatic  1.390  0.020  1.390
 70Q  C23  C18  aromatic  1.388  0.020  1.388
 70Q  C24  C22  aromatic  1.388  0.020  1.388
 70Q  C18  C10  aromatic  1.393  0.020  1.393
 70Q  C22  C19  aromatic  1.389  0.020  1.389
 70Q  C10  C19  aromatic  1.391  0.020  1.391
 70Q  C10  C8   single    1.505  0.020  1.505
 70Q  O3   C2   double    1.218  0.020  1.218
 70Q  C8   N2   single    1.465  0.020  1.465
 70Q  C2   N2   single    1.378  0.020  1.378
 70Q  C2   C5   single    1.462  0.020  1.462
 70Q  N2   N1   single    1.320  0.020  1.320
 70Q  C12  C5   aromatic  1.396  0.020  1.396
 70Q  C12  C21  aromatic  1.377  0.020  1.377
 70Q  C5   C4   aromatic  1.404  0.020  1.404
 70Q  C21  C20  aromatic  1.396  0.020  1.396
 70Q  N1   C1   double    1.287  0.020  1.287
 70Q  C4   C1   single    1.445  0.020  1.445
 70Q  C4   C11  aromatic  1.403  0.020  1.403
 70Q  C1   C3   single    1.502  0.020  1.502
 70Q  C20  C11  aromatic  1.379  0.020  1.379
 70Q  C3   N3   single    1.353  0.020  1.353
 70Q  C3   O4   double    1.217  0.020  1.217
 70Q  N3   C9   single    1.394  0.020  1.394
 70Q  O1   S1   double    1.453  0.020  1.453
 70Q  C15  N4   single    1.459  0.020  1.459
 70Q  C7   C9   aromatic  1.396  0.020  1.396
 70Q  C7   C6   aromatic  1.384  0.020  1.384
 70Q  C9   C17  aromatic  1.396  0.020  1.396
 70Q  S1   N4   single    1.653  0.020  1.653
 70Q  S1   C6   single    1.775  0.020  1.775
 70Q  S1   O2   double    1.452  0.020  1.452
 70Q  N4   C16  single    1.459  0.020  1.459
 70Q  C6   C13  aromatic  1.389  0.020  1.389
 70Q  C17  C14  aromatic  1.388  0.020  1.388
 70Q  C13  C14  aromatic  1.385  0.020  1.385
 70Q  C11  H1   single    0.930  0.020  1.080
 70Q  C12  H2   single    0.930  0.020  1.080
 70Q  C13  H3   single    0.930  0.020  1.080
 70Q  C14  H4   single    0.930  0.020  1.080
 70Q  C15  H5   single    0.970  0.020  1.090
 70Q  C15  H6   single    0.970  0.020  1.090
 70Q  C15  H7   single    0.970  0.020  1.090
 70Q  C16  H8   single    0.970  0.020  1.090
 70Q  C16  H9   single    0.970  0.020  1.090
 70Q  C16  H10  single    0.970  0.020  1.090
 70Q  C17  H11  single    0.930  0.020  1.080
 70Q  C18  H12  single    0.930  0.020  1.080
 70Q  C19  H13  single    0.930  0.020  1.080
 70Q  C20  H14  single    0.930  0.020  1.080
 70Q  C21  H15  single    0.930  0.020  1.080
 70Q  C22  H16  single    0.930  0.020  1.080
 70Q  C23  H17  single    0.930  0.020  1.080
 70Q  C24  H18  single    0.930  0.020  1.080
 70Q  N3   H19  single    0.860  0.020  1.020
 70Q  C7   H20  single    0.930  0.020  1.080
 70Q  C8   H21  single    0.970  0.020  1.090
 70Q  C8   H22  single    0.970  0.020  1.090

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
 70Q  C4   C1   N1   122.23  3.000
 70Q  C4   C1   C3   123.51  3.000
 70Q  N1   C1   C3   114.23  3.000
 70Q  C5   C2   N2   114.63  3.000
 70Q  C5   C2   O3   124.33  3.000
 70Q  N2   C2   O3   121.03  3.000
 70Q  O4   C3   N3   124.80  3.000
 70Q  O4   C3   C1   121.52  3.000
 70Q  N3   C3   C1   113.67  3.000
 70Q  H1   C11  C4   120.70  3.000
 70Q  H1   C11  C20  119.32  3.000
 70Q  C4   C11  C20  119.98  3.000
 70Q  H2   C12  C5   119.65  3.000
 70Q  H2   C12  C21  120.52  3.000
 70Q  C5   C12  C21  119.83  3.000
 70Q  H3   C13  C6   121.60  3.000
 70Q  H3   C13  C14  120.43  3.000
 70Q  C6   C13  C14  117.96  3.000
 70Q  H4   C14  C17  118.91  3.000
 70Q  H4   C14  C13  119.47  3.000
 70Q  C17  C14  C13  121.61  3.000
 70Q  H7   C15  H6   109.35  3.000
 70Q  H7   C15  H5   107.73  3.000
 70Q  H6   C15  H5   108.15  3.000
 70Q  H7   C15  N4   111.16  3.000
 70Q  H6   C15  N4   112.64  3.000
 70Q  H5   C15  N4   107.63  3.000
 70Q  H10  C16  H9   109.26  3.000
 70Q  H10  C16  H8   108.17  3.000
 70Q  H9   C16  H8   107.90  3.000
 70Q  H10  C16  N4   112.80  3.000
 70Q  H9   C16  N4   111.00  3.000
 70Q  H8   C16  N4   107.55  3.000
 70Q  H11  C17  C9   121.03  3.000
 70Q  H11  C17  C14  119.17  3.000
 70Q  C9   C17  C14  119.79  3.000
 70Q  H12  C18  C10  119.91  3.000
 70Q  H12  C18  C23  119.65  3.000
 70Q  C10  C18  C23  120.44  3.000
 70Q  H13  C19  C10  119.61  3.000
 70Q  H13  C19  C22  119.91  3.000
 70Q  C10  C19  C22  120.48  3.000
 70Q  H14  C20  C21  119.70  3.000
 70Q  H14  C20  C11  119.33  3.000
 70Q  C21  C20  C11  120.97  3.000
 70Q  H15  C21  C20  120.00  3.000
 70Q  H15  C21  C12  120.18  3.000
 70Q  C20  C21  C12  119.82  3.000
 70Q  H16  C22  C24  120.15  3.000
 70Q  H16  C22  C19  119.78  3.000
 70Q  C24  C22  C19  120.07  3.000
 70Q  H17  C23  C24  120.09  3.000
 70Q  H17  C23  C18  119.81  3.000
 70Q  C24  C23  C18  120.09  3.000
 70Q  H18  C24  C23  120.13  3.000
 70Q  H18  C24  C22  120.11  3.000
 70Q  C23  C24  C22  119.76  3.000
 70Q  N2   N1   C1   121.71  3.000
 70Q  C8   N2   N1   114.83  3.000
 70Q  N1   N2   C2   124.64  3.000
 70Q  C8   N2   C2   120.21  3.000
 70Q  C5   C4   C11  118.69  3.000
 70Q  C11  C4   C1   125.33  3.000
 70Q  C5   C4   C1   115.94  3.000
 70Q  C4   C5   C12  120.70  3.000
 70Q  C4   C5   C2   120.61  3.000
 70Q  C12  C5   C2   118.69  3.000
 70Q  C7   C6   S1   118.90  3.000
 70Q  S1   C6   C13  119.40  3.000
 70Q  C7   C6   C13  121.65  3.000
 70Q  H19  N3   C9   115.55  3.000
 70Q  H19  N3   C3   115.49  3.000
 70Q  C9   N3   C3   128.94  3.000
 70Q  S1   N4   C16  116.59  3.000
 70Q  C16  N4   C15  113.54  3.000
 70Q  S1   N4   C15  115.89  3.000
 70Q  H20  C7   C9   119.59  3.000
 70Q  H20  C7   C6   120.55  3.000
 70Q  C9   C7   C6   119.86  3.000
 70Q  H22  C8   H21  108.02  3.000
 70Q  H22  C8   C10  111.19  3.000
 70Q  H21  C8   C10  111.06  3.000
 70Q  H22  C8   N2   108.51  3.000
 70Q  H21  C8   N2   106.33  3.000
 70Q  C10  C8   N2   111.53  3.000
 70Q  C7   C9   N3   116.08  3.000
 70Q  C7   C9   C17  119.13  3.000
 70Q  N3   C9   C17  124.79  3.000
 70Q  C8   C10  C19  120.73  3.000
 70Q  C8   C10  C18  120.11  3.000
 70Q  C19  C10  C18  119.15  3.000
 70Q  N4   S1   C6   106.00  3.000
 70Q  C6   S1   O2   108.04  3.000
 70Q  N4   S1   O2   107.30  3.000
 70Q  O2   S1   O1   119.62  3.000
 70Q  C6   S1   O1   108.07  3.000
 70Q  N4   S1   O1   107.04  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
 70Q  CONST_01  C12  C5   C4   C11    0.00   0.0  0
 70Q  CONST_02  C12  C21  C20  C11    0.00   0.0  0
 70Q  CONST_03  C9   C7   C6   C13    0.00   0.0  0
 70Q  CONST_04  C9   C17  C14  C13    0.00   0.0  0
 70Q  CONST_05  C7   C9   C17  C14    0.00   0.0  0
 70Q  CONST_06  C7   C6   C13  C14    0.00   0.0  0
 70Q  CONST_07  C6   C7   C9   C17    0.00   0.0  0
 70Q  CONST_08  C6   C13  C14  C17    0.00   0.0  0
 70Q  CONST_09  C22  C24  C23  C18    0.00   0.0  0
 70Q  CONST_10  C22  C19  C10  C18    0.00   0.0  0
 70Q  CONST_11  C23  C24  C22  C19    0.00   0.0  0
 70Q  CONST_12  C23  C18  C10  C19    0.00   0.0  0
 70Q  CONST_13  C5   C12  C21  C20    0.00   0.0  0
 70Q  CONST_14  C5   C4   C11  C20    0.00   0.0  0
 70Q  CONST_15  C4   C5   C12  C21    0.00   0.0  0
 70Q  CONST_16  C4   C11  C20  C21    0.00   0.0  0
 70Q  CONST_17  C10  C18  C23  C24    0.00   0.0  0
 70Q  CONST_18  C10  C19  C22  C24    0.00   0.0  0
 70Q  CONST_19  C5   C2   N2   N1     0.00   0.0  0
 70Q  CONST_20  N3   C9   C17  C14  180.00   0.0  0
 70Q  CONST_21  S1   C6   C13  C14  180.00   0.0  0
 70Q  CONST_22  C8   C10  C19  C22  180.00   0.0  0
 70Q  CONST_23  C8   C10  C18  C23  180.00   0.0  0
 70Q  CONST_24  C9   C7   C6   S1   180.00   0.0  0
 70Q  CONST_25  N3   C9   C7   C6   180.00   0.0  0
 70Q  CONST_26  N1   N2   C2   O3   180.00   0.0  0
 70Q  CONST_27  C8   N2   C2   C5   180.00   0.0  0
 70Q  CONST_28  H1   C11  C4   C1     0.00   0.0  0
 70Q  CONST_29  H2   C12  C5   C2     0.00   0.0  0
 70Q  CONST_30  H15  C21  C20  C11  180.00   0.0  0
 70Q  CONST_31  H14  C20  C21  C12  180.00   0.0  0
 70Q  CONST_32  H20  C7   C6   C13  180.00   0.0  0
 70Q  CONST_33  H11  C17  C14  C13  180.00   0.0  0
 70Q  CONST_34  H3   C13  C14  C17  180.00   0.0  0
 70Q  CONST_35  H18  C24  C23  C18  180.00   0.0  0
 70Q  CONST_36  H13  C19  C10  C18  180.00   0.0  0
 70Q  CONST_37  H12  C18  C10  C19  180.00   0.0  0
 70Q  CONST_38  H17  C23  C24  C22  180.00   0.0  0
 70Q  CONST_39  H16  C22  C24  C23  180.00   0.0  0
 70Q  CONST_40  H4   C14  C13  C6   180.00   0.0  0
 70Q  CONST_41  C9   N3   C3   C1   180.00   0.0  0
 70Q  CONST_42  C7   C9   N3   C3   180.00   0.0  0
 70Q  CONST_43  C17  C9   N3   C3     0.00   0.0  0
 70Q  CONST_44  C8   N2   C2   O3     0.00   0.0  0
 70Q  CONST_45  H19  N3   C9   C17  180.00   0.0  0
 70Q  CONST_46  O4   C3   N3   C9     0.00   0.0  0
 70Q  Var_01    C10  C8   N2   C2    86.06  30.0  3
 70Q  Var_02    N2   C8   C10  C18   78.00  30.0  2
 70Q  Var_03    C7   C6   S1   O1    23.38  30.0  2
 70Q  Var_04    N3   C3   C1   N1   -23.37  30.0  2
 70Q  Var_05    C6   S1   N4   C15   66.38  30.0  2
 70Q  Var_06    H8   C16  N4   C15   56.16  30.0  3
 70Q  Var_07    H5   C15  N4   C16  -54.22  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
 70Q  plan-1  C18  0.020
 70Q  plan-1  C19  0.020
 70Q  plan-1  C22  0.020
 70Q  plan-1  C23  0.020
 70Q  plan-1  C24  0.020
 70Q  plan-1  C8   0.020
 70Q  plan-1  C10  0.020
 70Q  plan-1  H12  0.020
 70Q  plan-1  H13  0.020
 70Q  plan-1  H16  0.020
 70Q  plan-1  H17  0.020
 70Q  plan-1  H18  0.020
 70Q  plan-2  C13  0.020
 70Q  plan-2  C14  0.020
 70Q  plan-2  C17  0.020
 70Q  plan-2  C6   0.020
 70Q  plan-2  N3   0.020
 70Q  plan-2  C7   0.020
 70Q  plan-2  C9   0.020
 70Q  plan-2  H3   0.020
 70Q  plan-2  H4   0.020
 70Q  plan-2  H11  0.020
 70Q  plan-2  H20  0.020
 70Q  plan-2  S1   0.020
 70Q  plan-3  C1   0.020
 70Q  plan-3  C2   0.020
 70Q  plan-3  C3   0.020
 70Q  plan-3  O3   0.020
 70Q  plan-3  C11  0.020
 70Q  plan-3  C12  0.020
 70Q  plan-3  C20  0.020
 70Q  plan-3  C21  0.020
 70Q  plan-3  N1   0.020
 70Q  plan-3  N2   0.020
 70Q  plan-3  C4   0.020
 70Q  plan-3  C5   0.020
 70Q  plan-3  C8   0.020
 70Q  plan-3  H1   0.020
 70Q  plan-3  H2   0.020
 70Q  plan-3  H14  0.020
 70Q  plan-3  H15  0.020
 70Q  plan-4  C1   0.020
 70Q  plan-4  C3   0.020
 70Q  plan-4  N3   0.020
 70Q  plan-4  C9   0.020
 70Q  plan-4  O4   0.020
 70Q  plan-4  H19  0.020

