# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:23:05 2021
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C=O)cc2
#
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
 P7E  P7E  4-(4-ethanoylpiperazin-1-yl)sulfonylbenzaldehyde  ligand  36  20  .  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_P7E
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
 P7E  C01  C  CH3   0  -0.808  22.7304  23.7756  -2.5824
 P7E  C02  C  C     0   0.521  21.5327  24.6241  -2.2259
 P7E  C04  C  CH2   0  -0.308  19.0999  24.7722  -2.0209
 P7E  C05  C  CH2   0  -0.309  18.3970  24.0200  -0.9023
 P7E  C09  C  CR6   0  -0.190  17.6219  21.5366   1.1030
 P7E  C10  C  CR16  0  -0.218  18.4189  20.4267   1.3488
 P7E  C11  C  CR16  0  -0.264  18.9599  20.2627   2.6139
 P7E  C12  C  CR6   0   0.000  18.7033  21.1947   3.6136
 P7E  C13  C  CR16  0  -0.253  17.8982  22.3015   3.3516
 P7E  C14  C  CR16  0  -0.220  17.3535  22.4770   2.0933
 P7E  C15  C  C1    0   0.129  19.2922  20.9817   4.9512
 P7E  C17  C  CH2   0  -0.301  19.3641  21.9359  -1.7244
 P7E  C18  C  CH2   0  -0.316  20.0529  22.7147  -2.8346
 P7E  N03  N  NT    0  -0.449  20.3073  24.0761  -2.4150
 P7E  N06  N  N     0  -0.575  18.1434  22.6467  -1.3427
 P7E  O08  O  OS    0  -0.643  15.8183  22.6577  -0.4256
 P7E  O16  O  OS    0  -0.643  16.8668  20.5034  -1.1842
 P7E  O19  O  O     0  -0.499  21.6709  25.7597  -1.7929
 P7E  S07  S  S     0   1.382  16.9820  21.7964  -0.5341
 P7E  H1   H  HCH3  0   0.272  23.6356  24.3513  -2.4088
 P7E  H2   H  HCH3  0   0.266  22.7765  22.8716  -1.9738
 P7E  H3   H  HCH3  0   0.269  22.7140  23.4659  -3.6276
 P7E  H4   H  HCH2  0   0.280  19.3408  25.7770  -1.6867
 P7E  H5   H  HCH2  0   0.258  18.4305  24.8497  -2.8821
 P7E  H6   H  HCH2  0   0.248  19.0211  24.0311   0.0001
 P7E  H7   H  HCH2  0   0.284  17.4562  24.5184  -0.6781
 P7E  H8   H  HCR6  0   0.296  18.6114  19.6919   0.5794
 P7E  H9   H  HCR6  0   0.285  19.5814  19.4006   2.8228
 P7E  H10  H  HCR6  0   0.283  17.6910  23.0228   4.1309
 P7E  H11  H  HCR6  0   0.294  16.7179  23.3288   1.8956
 P7E  H12  H  H     0   0.209  19.9078  20.0707   5.0425
 P7E  H15  H  HCH2  0   0.286  19.1191  20.9415  -2.0904
 P7E  H16  H  HCH2  0   0.246  20.0482  21.8387  -0.8722
 P7E  H17  H  HCH2  0   0.263  19.4138  22.7245  -3.7221
 P7E  H18  H  HCH2  0   0.290  20.9742  22.2056  -3.1025
 P7E  O1   O  O     0  -0.367  19.1302  21.7250   5.8877

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
 P7E  C18  N03  single    1.447  0.020  1.447
 P7E  C18  C17  single    1.521  0.020  1.521
 P7E  N03  C04  single    1.448  0.020  1.448
 P7E  N03  C02  single    1.356  0.020  1.356
 P7E  C01  C02  single    1.510  0.020  1.510
 P7E  C04  C05  single    1.520  0.020  1.520
 P7E  C02  O19  double    1.223  0.020  1.223
 P7E  C17  N06  single    1.463  0.020  1.463
 P7E  N06  C05  single    1.464  0.020  1.464
 P7E  N06  S07  single    1.651  0.020  1.651
 P7E  O16  S07  double    1.452  0.020  1.452
 P7E  S07  O08  double    1.452  0.020  1.452
 P7E  S07  C09  single    1.777  0.020  1.777
 P7E  C09  C10  aromatic  1.388  0.020  1.388
 P7E  C09  C14  aromatic  1.392  0.020  1.392
 P7E  C10  C11  aromatic  1.386  0.020  1.386
 P7E  C14  C13  aromatic  1.382  0.020  1.382
 P7E  C11  C12  aromatic  1.391  0.020  1.391
 P7E  C13  C12  aromatic  1.393  0.020  1.393
 P7E  C12  C15  single    1.477  0.020  1.477
 P7E  C01  H1   single    0.970  0.020  1.090
 P7E  C01  H2   single    0.970  0.020  1.090
 P7E  C01  H3   single    0.970  0.020  1.090
 P7E  C04  H4   single    0.970  0.020  1.090
 P7E  C04  H5   single    0.970  0.020  1.090
 P7E  C05  H6   single    0.970  0.020  1.090
 P7E  C05  H7   single    0.970  0.020  1.090
 P7E  C10  H8   single    0.930  0.020  1.080
 P7E  C11  H9   single    0.930  0.020  1.080
 P7E  C13  H10  single    0.930  0.020  1.080
 P7E  C14  H11  single    0.930  0.020  1.080
 P7E  C15  H12  single    0.930  0.020  1.080
 P7E  C17  H15  single    0.970  0.020  1.090
 P7E  C17  H16  single    0.970  0.020  1.090
 P7E  C18  H17  single    0.970  0.020  1.090
 P7E  C18  H18  single    0.970  0.020  1.090
 P7E  C15  O1   double    1.207  0.020  1.207

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
 P7E  H3   C01  H2   107.46  3.000
 P7E  H3   C01  H1   108.44  3.000
 P7E  H2   C01  H1   108.34  3.000
 P7E  H3   C01  C02  111.96  3.000
 P7E  H2   C01  C02  111.55  3.000
 P7E  H1   C01  C02  108.98  3.000
 P7E  O19  C02  N03  121.79  3.000
 P7E  O19  C02  C01  121.03  3.000
 P7E  N03  C02  C01  117.18  3.000
 P7E  H5   C04  H4   108.21  3.000
 P7E  H5   C04  N03  109.27  3.000
 P7E  H4   C04  N03  110.09  3.000
 P7E  H5   C04  C05  109.36  3.000
 P7E  H4   C04  C05  109.51  3.000
 P7E  N03  C04  C05  110.36  3.000
 P7E  H7   C05  H6   108.53  3.000
 P7E  H7   C05  N06  109.99  3.000
 P7E  H6   C05  N06  110.81  3.000
 P7E  H7   C05  C04  108.95  3.000
 P7E  H6   C05  C04  109.70  3.000
 P7E  N06  C05  C04  108.83  3.000
 P7E  S07  C09  C14  119.16  3.000
 P7E  C14  C09  C10  121.66  3.000
 P7E  S07  C09  C10  119.13  3.000
 P7E  H8   C10  C11  119.98  3.000
 P7E  H8   C10  C09  121.30  3.000
 P7E  C11  C10  C09  118.71  3.000
 P7E  H9   C11  C12  120.05  3.000
 P7E  H9   C11  C10  119.63  3.000
 P7E  C12  C11  C10  120.32  3.000
 P7E  C15  C12  C13  121.01  3.000
 P7E  C15  C12  C11  118.74  3.000
 P7E  C13  C12  C11  120.25  3.000
 P7E  H10  C13  C14  119.70  3.000
 P7E  H10  C13  C12  120.31  3.000
 P7E  C14  C13  C12  119.98  3.000
 P7E  H11  C14  C13  119.88  3.000
 P7E  H11  C14  C09  121.05  3.000
 P7E  C13  C14  C09  119.07  3.000
 P7E  O1   C15  H12  121.29  3.000
 P7E  O1   C15  C12  124.10  3.000
 P7E  H12  C15  C12  114.61  3.000
 P7E  H16  C17  H15  108.71  3.000
 P7E  H16  C17  N06  111.14  3.000
 P7E  H15  C17  N06  110.12  3.000
 P7E  H16  C17  C18  109.26  3.000
 P7E  H15  C17  C18  108.94  3.000
 P7E  N06  C17  C18  108.64  3.000
 P7E  H18  C18  H17  107.44  3.000
 P7E  H18  C18  N03  111.30  3.000
 P7E  H17  C18  N03  109.24  3.000
 P7E  H18  C18  C17  108.92  3.000
 P7E  H17  C18  C17  109.40  3.000
 P7E  N03  C18  C17  110.46  3.000
 P7E  C18  N03  C04  112.61  3.000
 P7E  C04  N03  C02  121.42  3.000
 P7E  C18  N03  C02  125.43  3.000
 P7E  S07  N06  C17  117.68  3.000
 P7E  S07  N06  C05  117.23  3.000
 P7E  C17  N06  C05  112.93  3.000
 P7E  O16  S07  O08  119.89  3.000
 P7E  O08  S07  N06  107.15  3.000
 P7E  O16  S07  N06  107.17  3.000
 P7E  O08  S07  C09  107.85  3.000
 P7E  O16  S07  C09  108.11  3.000
 P7E  N06  S07  C09  105.85  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
 P7E  CONST_01  C12  C11  C10  C09     0.00   0.0  0
 P7E  CONST_02  C12  C13  C14  C09     0.00   0.0  0
 P7E  CONST_03  C13  C14  C09  C10     0.00   0.0  0
 P7E  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 P7E  CONST_05  C14  C09  C10  C11     0.00   0.0  0
 P7E  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 P7E  CONST_07  C15  C12  C11  C10   180.00   0.0  0
 P7E  CONST_08  S07  C09  C10  C11   180.00   0.0  0
 P7E  CONST_09  S07  C09  C14  C13   180.00   0.0  0
 P7E  CONST_10  C15  C12  C13  C14   180.00   0.0  0
 P7E  CONST_11  H9   C11  C10  C09   180.00   0.0  0
 P7E  CONST_12  H10  C13  C14  C09   180.00   0.0  0
 P7E  CONST_13  H11  C14  C09  C10   180.00   0.0  0
 P7E  CONST_14  H8   C10  C11  C12   180.00   0.0  0
 P7E  CONST_15  C18  N03  C02  C01     0.00   0.0  0
 P7E  CONST_16  C04  N03  C02  C01   180.00   0.0  0
 P7E  CONST_17  O19  C02  N03  C04     0.00   0.0  0
 P7E  CONST_18  O19  C02  N03  C18   180.00   0.0  0
 P7E  Var_01    C17  C18  N03  C04   -57.51  30.0  1
 P7E  Var_02    C17  N06  C05  C04    57.91  30.0  1
 P7E  Var_03    C18  N03  C04  C05    57.33  30.0  1
 P7E  Var_04    C18  C17  N06  C05   -57.91  30.0  1
 P7E  Var_05    N06  C17  C18  N03    55.90  30.0  1
 P7E  Var_06    N06  C05  C04  N03   -55.66  30.0  1
 P7E  Var_07    C09  S07  N06  C05   -67.51  30.0  3
 P7E  Var_08    N06  S07  C09  C10   -87.38  30.0  2
 P7E  Var_09    O1   C15  C12  C11  -179.79  30.0  2
 P7E  Var_10    H1   C01  C02  N03   178.29  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
 P7E  plan-1  C09  0.020
 P7E  plan-1  C10  0.020
 P7E  plan-1  C11  0.020
 P7E  plan-1  C12  0.020
 P7E  plan-1  C13  0.020
 P7E  plan-1  C14  0.020
 P7E  plan-1  C15  0.020
 P7E  plan-1  S07  0.020
 P7E  plan-1  H8   0.020
 P7E  plan-1  H9   0.020
 P7E  plan-1  H10  0.020
 P7E  plan-1  H11  0.020
 P7E  plan-2  C01  0.020
 P7E  plan-2  C02  0.020
 P7E  plan-2  C04  0.020
 P7E  plan-2  C18  0.020
 P7E  plan-2  N03  0.020
 P7E  plan-2  O19  0.020
 P7E  plan-3  C12  0.020
 P7E  plan-3  C15  0.020
 P7E  plan-3  H12  0.020
 P7E  plan-3  O1   0.020

