# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:21:08 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1Cl)[S](=O)(=O)NCc2ccc(cc2)C(=O)NNC(=O)c3ccccc3
#
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
 67P  67P  N-({4-[2-(benzenecarbonyl)hydrazinecarbonyl]phenyl}methyl)-3-chloro-4-fluorobenzene-1-sulfonamide  ligand  48  31  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_67P
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
 67P  C01  C   CR16  0  -0.247  -10.5383  -0.6776  -0.4796
 67P  C02  C   CR16  0  -0.240   -9.5672  -0.5444  -1.4623
 67P  C03  C   CR16  0  -0.288   -8.2290  -0.4447  -1.1093
 67P  C04  C   CR6   0  -0.036   -7.8549  -0.4716   0.2329
 67P  C05  C   CR16  0  -0.267   -8.8358  -0.5850   1.2164
 67P  C06  C   CR16  0  -0.243  -10.1701  -0.6979   0.8602
 67P  C07  C   C     0   0.527   -6.4359  -0.3408   0.6693
 67P  O08  O   O     0  -0.456   -6.1219   0.1635   1.7303
 67P  N09  N   NH1   0  -0.504   -5.5200  -0.8491  -0.1932
 67P  N10  N   NH1   0  -0.511   -4.1901  -0.6931   0.0287
 67P  C11  C   C     0   0.530   -3.5861   0.4945  -0.2445
 67P  O12  O   O     0  -0.450   -4.1847   1.4384  -0.7206
 67P  C13  C   CR6   0  -0.049   -2.1313   0.5484   0.0729
 67P  C14  C   CR16  0  -0.266   -1.3196  -0.5812   0.0609
 67P  C15  C   CR16  0  -0.289    0.0367  -0.4683   0.3318
 67P  C16  C   CR6   0   0.096    0.5990   0.7656   0.6295
 67P  C17  C   CR16  0  -0.261   -0.2148   1.8971   0.6343
 67P  C18  C   CR16  0  -0.253   -1.5636   1.7918   0.3501
 67P  C19  C   CH2   0  -0.352    2.0658   0.8763   0.9396
 67P  N20  N   NC1   0  -0.723    2.6912   1.8076   0.0054
 67P  S21  S   S     0   1.379    4.2156   2.3459   0.3057
 67P  O22  O   OS    0  -0.645    4.5705   3.1984  -0.8141
 67P  O23  O   OS    0  -0.645    4.2278   2.8619   1.6626
 67P  C24  C   CR6   0  -0.224    5.2708   0.9195   0.2686
 67P  C25  C   CR16  0  -0.208    5.5786   0.2585   1.4492
 67P  C26  C   CR16  0  -0.405    6.3613  -0.8840   1.4033
 67P  C27  C   CR6   0   0.637    6.8196  -1.3372   0.1838
 67P  C28  C   CR6   0  -0.218    6.5140  -0.6745  -0.9978
 67P  C29  C   CR16  0  -0.181    5.7334   0.4655  -0.9597
 67P  CL   CL  CL    0  -0.068    7.1177  -1.2820  -2.4865
 67P  F31  F   F     0  -0.281    7.5726  -2.4296   0.1282
 67P  H1   H   HCR6  0   0.266  -11.5814  -0.7597  -0.7556
 67P  H2   H   HCR6  0   0.267   -9.8489  -0.5127  -2.5064
 67P  H3   H   HCR6  0   0.266   -7.4911  -0.3171  -1.8912
 67P  H4   H   HCR6  0   0.265   -8.5542  -0.5941   2.2612
 67P  H5   H   HCR6  0   0.266  -10.9247  -0.7978   1.6290
 67P  H6   H   HNH1  0   0.425   -5.7861  -1.3157  -1.0462
 67P  H7   H   HNH1  0   0.424   -3.7444  -1.3837   0.6144
 67P  H8   H   HCR6  0   0.269   -1.7199  -1.5547  -0.1902
 67P  H9   H   HCR6  0   0.267    0.6619  -1.3520   0.3047
 67P  H10  H   HCR6  0   0.263    0.2093   2.8672   0.8609
 67P  H11  H   HCR6  0   0.266   -2.1834   2.6784   0.3534
 67P  H12  H   HCH2  0   0.287    2.1964   1.2631   1.9511
 67P  H13  H   HCH2  0   0.265    2.5275  -0.1150   0.9041
 67P  H14  H   HNC1  0   0.419    2.5574   1.5639  -0.9711
 67P  H15  H   HCR6  0   0.304    5.2259   0.6216   2.4041
 67P  H16  H   HCR6  0   0.309    6.6172  -1.4171   2.3090
 67P  H17  H   HCR6  0   0.315    5.5025   0.9861  -1.8797

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
 67P  C15  C14  aromatic  1.388  0.020  1.388
 67P  C15  C16  aromatic  1.388  0.020  1.388
 67P  C14  C13  aromatic  1.391  0.020  1.391
 67P  O12  C11  double    1.215  0.020  1.215
 67P  N20  C19  single    1.460  0.020  1.460
 67P  N20  S21  single    1.644  0.020  1.644
 67P  C25  C26  aromatic  1.386  0.020  1.386
 67P  C25  C24  aromatic  1.388  0.020  1.388
 67P  C19  C16  single    1.503  0.020  1.503
 67P  C16  C17  aromatic  1.394  0.020  1.394
 67P  C26  C27  aromatic  1.379  0.020  1.379
 67P  O23  S21  double    1.452  0.020  1.452
 67P  C13  C11  single    1.490  0.020  1.490
 67P  C13  C18  aromatic  1.395  0.020  1.395
 67P  C11  N10  single    1.360  0.020  1.360
 67P  S21  C24  single    1.775  0.020  1.775
 67P  S21  O22  double    1.451  0.020  1.451
 67P  C24  C29  aromatic  1.389  0.020  1.389
 67P  C17  C18  aromatic  1.382  0.020  1.382
 67P  C27  F31  single    1.328  0.020  1.328
 67P  C27  C28  aromatic  1.389  0.020  1.389
 67P  N10  N09  single    1.357  0.020  1.357
 67P  C29  C28  aromatic  1.382  0.020  1.382
 67P  N09  C07  single    1.357  0.020  1.357
 67P  C28  CL   single    1.717  0.020  1.717
 67P  C07  O08  double    1.216  0.020  1.216
 67P  C07  C04  single    1.490  0.020  1.490
 67P  C04  C05  aromatic  1.394  0.020  1.394
 67P  C04  C03  aromatic  1.394  0.020  1.394
 67P  C05  C06  aromatic  1.386  0.020  1.386
 67P  C03  C02  aromatic  1.388  0.020  1.388
 67P  C06  C01  aromatic  1.390  0.020  1.390
 67P  C02  C01  aromatic  1.388  0.020  1.388
 67P  C01  H1   single    0.930  0.020  1.080
 67P  C02  H2   single    0.930  0.020  1.080
 67P  C03  H3   single    0.930  0.020  1.080
 67P  C05  H4   single    0.930  0.020  1.080
 67P  C06  H5   single    0.930  0.020  1.080
 67P  N09  H6   single    0.860  0.020  1.020
 67P  N10  H7   single    0.860  0.020  1.020
 67P  C14  H8   single    0.930  0.020  1.080
 67P  C15  H9   single    0.930  0.020  1.080
 67P  C17  H10  single    0.930  0.020  1.080
 67P  C18  H11  single    0.930  0.020  1.080
 67P  C19  H12  single    0.970  0.020  1.090
 67P  C19  H13  single    0.970  0.020  1.090
 67P  N20  H14  single    0.890  0.020  1.040
 67P  C25  H15  single    0.930  0.020  1.080
 67P  C26  H16  single    0.930  0.020  1.080
 67P  C29  H17  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
 67P  H1   C01  C06  120.01  3.000
 67P  H1   C01  C02  120.07  3.000
 67P  C06  C01  C02  119.92  3.000
 67P  H2   C02  C03  119.64  3.000
 67P  H2   C02  C01  120.26  3.000
 67P  C03  C02  C01  120.10  3.000
 67P  H3   C03  C04  120.99  3.000
 67P  H3   C03  C02  118.82  3.000
 67P  C04  C03  C02  120.16  3.000
 67P  C07  C04  C05  118.08  3.000
 67P  C05  C04  C03  119.49  3.000
 67P  C07  C04  C03  122.40  3.000
 67P  H4   C05  C06  119.87  3.000
 67P  H4   C05  C04  119.93  3.000
 67P  C06  C05  C04  120.20  3.000
 67P  H5   C06  C05  119.77  3.000
 67P  H5   C06  C01  120.11  3.000
 67P  C05  C06  C01  120.11  3.000
 67P  N09  C07  O08  122.39  3.000
 67P  O08  C07  C04  122.53  3.000
 67P  N09  C07  C04  115.07  3.000
 67P  H6   N09  N10  116.75  3.000
 67P  H6   N09  C07  122.21  3.000
 67P  N10  N09  C07  120.96  3.000
 67P  H7   N10  C11  121.20  3.000
 67P  H7   N10  N09  116.68  3.000
 67P  C11  N10  N09  120.17  3.000
 67P  C13  C11  O12  122.44  3.000
 67P  C13  C11  N10  114.98  3.000
 67P  O12  C11  N10  122.58  3.000
 67P  C18  C13  C14  119.22  3.000
 67P  C18  C13  C11  118.17  3.000
 67P  C14  C13  C11  122.58  3.000
 67P  H8   C14  C15  118.69  3.000
 67P  H8   C14  C13  121.11  3.000
 67P  C15  C14  C13  120.17  3.000
 67P  H9   C15  C16  119.80  3.000
 67P  H9   C15  C14  119.54  3.000
 67P  C16  C15  C14  120.67  3.000
 67P  C19  C16  C17  120.61  3.000
 67P  C17  C16  C15  119.07  3.000
 67P  C19  C16  C15  120.32  3.000
 67P  H10  C17  C18  119.57  3.000
 67P  H10  C17  C16  119.96  3.000
 67P  C18  C17  C16  120.48  3.000
 67P  H11  C18  C17  119.74  3.000
 67P  H11  C18  C13  119.87  3.000
 67P  C17  C18  C13  120.39  3.000
 67P  H13  C19  H12  107.51  3.000
 67P  H13  C19  N20  112.11  3.000
 67P  H12  C19  N20  108.41  3.000
 67P  H13  C19  C16  109.78  3.000
 67P  H12  C19  C16  109.53  3.000
 67P  N20  C19  C16  109.45  3.000
 67P  H14  N20  S21  112.11  3.000
 67P  H14  N20  C19  113.95  3.000
 67P  S21  N20  C19  119.28  3.000
 67P  C24  S21  O23  107.47  3.000
 67P  C24  S21  O22  108.09  3.000
 67P  O23  S21  O22  120.68  3.000
 67P  O22  S21  N20  106.14  3.000
 67P  C24  S21  N20  106.51  3.000
 67P  O23  S21  N20  107.15  3.000
 67P  C29  C24  C25  121.53  3.000
 67P  C29  C24  S21  118.64  3.000
 67P  C25  C24  S21  119.80  3.000
 67P  H15  C25  C26  119.38  3.000
 67P  H15  C25  C24  121.29  3.000
 67P  C26  C25  C24  119.33  3.000
 67P  H16  C26  C27  119.98  3.000
 67P  H16  C26  C25  120.82  3.000
 67P  C27  C26  C25  119.20  3.000
 67P  F31  C27  C28  118.79  3.000
 67P  C28  C27  C26  121.49  3.000
 67P  F31  C27  C26  119.72  3.000
 67P  CL   C28  C29  120.94  3.000
 67P  CL   C28  C27  119.43  3.000
 67P  C29  C28  C27  119.63  3.000
 67P  H17  C29  C28  119.60  3.000
 67P  H17  C29  C24  121.58  3.000
 67P  C28  C29  C24  118.82  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
 67P  CONST_01  C04  C05  C06  C01    0.00   0.0  0
 67P  CONST_02  C04  C03  C02  C01    0.00   0.0  0
 67P  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 67P  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 67P  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 67P  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 67P  CONST_07  C16  C15  C14  C13    0.00   0.0  0
 67P  CONST_08  C16  C17  C18  C13    0.00   0.0  0
 67P  CONST_09  C17  C16  C15  C14    0.00   0.0  0
 67P  CONST_10  C17  C18  C13  C14    0.00   0.0  0
 67P  CONST_11  C18  C13  C14  C15    0.00   0.0  0
 67P  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 67P  CONST_13  C27  C26  C25  C24    0.00   0.0  0
 67P  CONST_14  C27  C28  C29  C24    0.00   0.0  0
 67P  CONST_15  C28  C27  C26  C25    0.00   0.0  0
 67P  CONST_16  C28  C29  C24  C25    0.00   0.0  0
 67P  CONST_17  C29  C24  C25  C26    0.00   0.0  0
 67P  CONST_18  C29  C28  C27  C26    0.00   0.0  0
 67P  CONST_19  C07  C04  C03  C02  180.00   0.0  0
 67P  CONST_20  C07  C04  C05  C06  180.00   0.0  0
 67P  CONST_21  C15  C14  C13  C11  180.00   0.0  0
 67P  CONST_22  C17  C18  C13  C11  180.00   0.0  0
 67P  CONST_23  C19  C16  C15  C14  180.00   0.0  0
 67P  CONST_24  C19  C16  C17  C18  180.00   0.0  0
 67P  CONST_25  C26  C25  C24  S21  180.00   0.0  0
 67P  CONST_26  C28  C29  C24  S21  180.00   0.0  0
 67P  CONST_27  CL   C28  C29  C24  180.00   0.0  0
 67P  CONST_28  F31  C27  C26  C25  180.00   0.0  0
 67P  CONST_29  CL   C28  C27  C26  180.00   0.0  0
 67P  CONST_30  F31  C27  C28  C29  180.00   0.0  0
 67P  CONST_31  H4   C05  C06  C01  180.00   0.0  0
 67P  CONST_32  H3   C03  C02  C01  180.00   0.0  0
 67P  CONST_33  H5   C06  C01  C02  180.00   0.0  0
 67P  CONST_34  H1   C01  C02  C03  180.00   0.0  0
 67P  CONST_35  H2   C02  C03  C04  180.00   0.0  0
 67P  CONST_36  H9   C15  C14  C13  180.00   0.0  0
 67P  CONST_37  H10  C17  C18  C13  180.00   0.0  0
 67P  CONST_38  H11  C18  C13  C14  180.00   0.0  0
 67P  CONST_39  H8   C14  C15  C16  180.00   0.0  0
 67P  CONST_40  H16  C26  C25  C24  180.00   0.0  0
 67P  CONST_41  H17  C29  C24  C25  180.00   0.0  0
 67P  CONST_42  H15  C25  C26  C27  180.00   0.0  0
 67P  CONST_43  N10  N09  C07  C04  180.00   0.0  0
 67P  CONST_44  C13  C11  N10  N09  180.00   0.0  0
 67P  CONST_45  H6   N09  C07  C04    0.00   0.0  0
 67P  CONST_47  N10  N09  C07  O08    0.00   0.0  0
 67P  CONST_48  O12  C11  N10  N09    0.00   0.0  0
 67P  Var_01    N09  C07  C04  C03  -31.68  30.0  2
 67P  Var_02    C14  C13  C11  N10   27.79  30.0  2
 67P  Var_03    N20  C19  C16  C15  122.32  30.0  2
 67P  Var_04    C25  C24  S21  N20  -94.40  30.0  2
 67P  Var_05    S21  N20  C19  C16  167.67  30.0  1
 67P  Var_06    C24  S21  N20  C19   62.69  30.0  3
 67P  Var_07    C11  N10  N09  C07  -77.68  30.0  2

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
 67P  plan-1  C01  0.020
 67P  plan-1  C02  0.020
 67P  plan-1  C03  0.020
 67P  plan-1  C04  0.020
 67P  plan-1  C05  0.020
 67P  plan-1  C06  0.020
 67P  plan-1  C07  0.020
 67P  plan-1  H1   0.020
 67P  plan-1  H2   0.020
 67P  plan-1  H3   0.020
 67P  plan-1  H4   0.020
 67P  plan-1  H5   0.020
 67P  plan-2  C11  0.020
 67P  plan-2  C13  0.020
 67P  plan-2  C14  0.020
 67P  plan-2  C15  0.020
 67P  plan-2  C16  0.020
 67P  plan-2  C17  0.020
 67P  plan-2  C18  0.020
 67P  plan-2  C19  0.020
 67P  plan-2  H8   0.020
 67P  plan-2  H9   0.020
 67P  plan-2  H10  0.020
 67P  plan-2  H11  0.020
 67P  plan-3  S21  0.020
 67P  plan-3  C24  0.020
 67P  plan-3  C25  0.020
 67P  plan-3  C26  0.020
 67P  plan-3  C27  0.020
 67P  plan-3  C28  0.020
 67P  plan-3  C29  0.020
 67P  plan-3  CL   0.020
 67P  plan-3  F31  0.020
 67P  plan-3  H15  0.020
 67P  plan-3  H16  0.020
 67P  plan-3  H17  0.020
 67P  plan-4  C04  0.020
 67P  plan-4  C07  0.020
 67P  plan-4  O08  0.020
 67P  plan-4  N09  0.020
 67P  plan-4  N10  0.020
 67P  plan-4  H6   0.020
 67P  plan-5  N09  0.020
 67P  plan-5  N10  0.020
 67P  plan-5  C11  0.020
 67P  plan-5  O12  0.020
 67P  plan-5  C13  0.020
 67P  plan-5  H7   0.020

