# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 07:15:45 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(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
 UHW  UHW  4-(4-methylpiperazin-1-yl)sulfonylbenzaldehyde  ligand  34  18  .  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_UHW
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
 UHW  C10  C  CH2   0  -0.276  -23.2442  20.8510  -3.3282
 UHW  C13  C  CH2   0  -0.276  -24.0002  23.0538  -2.8732
 UHW  C17  C  CR16  0  -0.219  -24.1811  21.9246   1.9614
 UHW  C03  C  CR6   0  -0.002  -22.4258  20.8800   3.2295
 UHW  C04  C  CR16  0  -0.265  -22.5957  19.7029   2.5092
 UHW  C05  C  CR16  0  -0.214  -23.5508  19.6261   1.5083
 UHW  C06  C  CR6   0  -0.194  -24.3316  20.7420   1.2417
 UHW  C09  C  CH2   0  -0.315  -23.5942  20.4098  -1.9208
 UHW  C14  C  CH2   0  -0.314  -24.3655  22.6672  -1.4532
 UHW  C18  C  CR16  0  -0.253  -23.2218  21.9905   2.9545
 UHW  N08  N  N     0  -0.568  -24.6910  21.2401  -1.4196
 UHW  N11  N  NT    0  -0.412  -22.8944  22.2547  -3.3551
 UHW  O15  O  OS    0  -0.641  -26.5668  21.6238   0.1924
 UHW  O16  O  OS    0  -0.641  -25.8213  19.2855  -0.3428
 UHW  S07  S  S     0   1.379  -25.5020  20.6798  -0.0953
 UHW  H1   H  HCH2  0   0.204  -24.0874  20.6214  -4.0016
 UHW  H2   H  HCH2  0   0.251  -22.3902  20.2601  -3.6659
 UHW  H3   H  HCH2  0   0.251  -23.7115  24.1071  -2.8739
 UHW  H4   H  HCH2  0   0.204  -24.8918  22.9585  -3.5160
 UHW  H5   H  HCR6  0   0.293  -24.8053  22.7840   1.7585
 UHW  H6   H  H     0   0.207  -20.8335  19.9848   4.4210
 UHW  H9   H  HCR6  0   0.284  -21.9811  18.8386   2.7309
 UHW  H10  H  HCR6  0   0.293  -23.6816  18.7063   0.9555
 UHW  H11  H  HCH2  0   0.275  -23.8987  19.3656  -1.9401
 UHW  H12  H  HCH2  0   0.240  -22.7113  20.5017  -1.2758
 UHW  H13  H  HCH3  0   0.235  -22.1664  23.7236  -4.6462
 UHW  H14  H  HCH3  0   0.236  -21.5951  22.0892  -4.9800
 UHW  H15  H  HCH3  0   0.196  -23.2398  22.5586  -5.4387
 UHW  H16  H  HCH2  0   0.240  -23.5262  22.8927  -0.7833
 UHW  H17  H  HCH2  0   0.275  -25.2264  23.2504  -1.1344
 UHW  H18  H  HCR6  0   0.280  -23.0965  22.9050   3.5190
 UHW  O1   O  O     0  -0.360  -21.1533  21.9012   4.9529
 UHW  C12  C  CH3   0  -0.518  -22.4619  22.6738  -4.6686
 UHW  C02  C  C1    0   0.124  -21.3918  20.9270   4.2831

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
 UHW  C12  N11  single    1.445  0.020  1.445
 UHW  N11  C10  single    1.447  0.020  1.447
 UHW  N11  C13  single    1.447  0.020  1.447
 UHW  C10  C09  single    1.516  0.020  1.516
 UHW  C13  C14  single    1.516  0.020  1.516
 UHW  C09  N08  single    1.464  0.020  1.464
 UHW  C14  N08  single    1.464  0.020  1.464
 UHW  N08  S07  single    1.651  0.020  1.651
 UHW  O16  S07  double    1.452  0.020  1.452
 UHW  S07  O15  double    1.452  0.020  1.452
 UHW  S07  C06  single    1.778  0.020  1.778
 UHW  C06  C05  aromatic  1.388  0.020  1.388
 UHW  C06  C17  aromatic  1.393  0.020  1.393
 UHW  C05  C04  aromatic  1.386  0.020  1.386
 UHW  C17  C18  aromatic  1.382  0.020  1.382
 UHW  C04  C03  aromatic  1.390  0.020  1.390
 UHW  C18  C03  aromatic  1.394  0.020  1.394
 UHW  C03  C02  single    1.477  0.020  1.477
 UHW  C10  H1   single    0.970  0.020  1.090
 UHW  C10  H2   single    0.970  0.020  1.090
 UHW  C13  H3   single    0.970  0.020  1.090
 UHW  C13  H4   single    0.970  0.020  1.090
 UHW  C17  H5   single    0.930  0.020  1.080
 UHW  C02  H6   single    0.930  0.020  1.080
 UHW  C04  H9   single    0.930  0.020  1.080
 UHW  C05  H10  single    0.930  0.020  1.080
 UHW  C09  H11  single    0.970  0.020  1.090
 UHW  C09  H12  single    0.970  0.020  1.090
 UHW  C12  H13  single    0.970  0.020  1.090
 UHW  C12  H14  single    0.970  0.020  1.090
 UHW  C12  H15  single    0.970  0.020  1.090
 UHW  C14  H16  single    0.970  0.020  1.090
 UHW  C14  H17  single    0.970  0.020  1.090
 UHW  C18  H18  single    0.930  0.020  1.080
 UHW  C02  O1   double    1.206  0.020  1.206

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
 UHW  H2   C10  H1   107.23  3.000
 UHW  H2   C10  N11  109.28  3.000
 UHW  H1   C10  N11  112.05  3.000
 UHW  H2   C10  C09  108.07  3.000
 UHW  H1   C10  C09  109.25  3.000
 UHW  N11  C10  C09  110.82  3.000
 UHW  H4   C13  H3   107.25  3.000
 UHW  H4   C13  N11  112.08  3.000
 UHW  H3   C13  N11  109.30  3.000
 UHW  H4   C13  C14  109.20  3.000
 UHW  H3   C13  C14  108.07  3.000
 UHW  N11  C13  C14  110.80  3.000
 UHW  H5   C17  C18  119.84  3.000
 UHW  H5   C17  C06  121.04  3.000
 UHW  C18  C17  C06  119.13  3.000
 UHW  C18  C03  C04  120.17  3.000
 UHW  C18  C03  C02  121.01  3.000
 UHW  C04  C03  C02  118.82  3.000
 UHW  H9   C04  C05  119.64  3.000
 UHW  H9   C04  C03  120.01  3.000
 UHW  C05  C04  C03  120.35  3.000
 UHW  H10  C05  C06  121.19  3.000
 UHW  H10  C05  C04  119.99  3.000
 UHW  C06  C05  C04  118.82  3.000
 UHW  S07  C06  C05  119.12  3.000
 UHW  C05  C06  C17  121.52  3.000
 UHW  S07  C06  C17  119.31  3.000
 UHW  H12  C09  H11  108.42  3.000
 UHW  H12  C09  N08  110.74  3.000
 UHW  H11  C09  N08  109.93  3.000
 UHW  H12  C09  C10  109.61  3.000
 UHW  H11  C09  C10  109.12  3.000
 UHW  N08  C09  C10  109.01  3.000
 UHW  H17  C14  H16  108.43  3.000
 UHW  H17  C14  N08  109.88  3.000
 UHW  H16  C14  N08  110.88  3.000
 UHW  H17  C14  C13  109.18  3.000
 UHW  H16  C14  C13  109.58  3.000
 UHW  N08  C14  C13  108.88  3.000
 UHW  H18  C18  C03  120.29  3.000
 UHW  H18  C18  C17  119.70  3.000
 UHW  C03  C18  C17  120.01  3.000
 UHW  S07  N08  C14  117.29  3.000
 UHW  S07  N08  C09  116.75  3.000
 UHW  C14  N08  C09  112.23  3.000
 UHW  C12  N11  C13  111.79  3.000
 UHW  C13  N11  C10  110.17  3.000
 UHW  C12  N11  C10  111.75  3.000
 UHW  O16  S07  O15  119.80  3.000
 UHW  O15  S07  N08  107.37  3.000
 UHW  O16  S07  N08  107.30  3.000
 UHW  O15  S07  C06  108.12  3.000
 UHW  O16  S07  C06  107.85  3.000
 UHW  N08  S07  C06  105.54  3.000
 UHW  H15  C12  H14  107.80  3.000
 UHW  H15  C12  H13  107.85  3.000
 UHW  H14  C12  H13  107.84  3.000
 UHW  H15  C12  N11  113.21  3.000
 UHW  H14  C12  N11  109.99  3.000
 UHW  H13  C12  N11  109.97  3.000
 UHW  O1   C02  H6   121.33  3.000
 UHW  O1   C02  C03  124.08  3.000
 UHW  H6   C02  C03  114.59  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
 UHW  CONST_01  C04  C05  C06  C17     0.00   0.0  0
 UHW  CONST_02  C04  C03  C18  C17     0.00   0.0  0
 UHW  CONST_03  C06  C05  C04  C03     0.00   0.0  0
 UHW  CONST_04  C06  C17  C18  C03     0.00   0.0  0
 UHW  CONST_05  C18  C17  C06  C05     0.00   0.0  0
 UHW  CONST_06  C18  C03  C04  C05     0.00   0.0  0
 UHW  CONST_07  C02  C03  C18  C17   180.00   0.0  0
 UHW  CONST_08  C05  C04  C03  C02   180.00   0.0  0
 UHW  CONST_09  S07  C06  C05  C04   180.00   0.0  0
 UHW  CONST_10  S07  C06  C17  C18   180.00   0.0  0
 UHW  CONST_11  H10  C05  C06  C17   180.00   0.0  0
 UHW  CONST_12  H5   C17  C18  C03   180.00   0.0  0
 UHW  CONST_13  H18  C18  C03  C04   180.00   0.0  0
 UHW  CONST_14  H9   C04  C05  C06   180.00   0.0  0
 UHW  Var_01    C14  C13  N11  C10    59.49  30.0  1
 UHW  Var_02    C14  N08  C09  C10   -56.77  30.0  1
 UHW  Var_03    C09  C10  N11  C13   -59.34  30.0  1
 UHW  Var_04    C09  N08  C14  C13    56.86  30.0  1
 UHW  Var_05    N11  C10  C09  N08    57.22  30.0  1
 UHW  Var_06    N11  C13  C14  N08   -57.47  30.0  1
 UHW  Var_07    N08  S07  C06  C17    86.05  30.0  2
 UHW  Var_08    O1   C02  C03  C04   179.07  30.0  2
 UHW  Var_09    H13  C12  N11  C10  -177.65  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
 UHW  plan-1  C17  0.020
 UHW  plan-1  C03  0.020
 UHW  plan-1  C04  0.020
 UHW  plan-1  C05  0.020
 UHW  plan-1  C06  0.020
 UHW  plan-1  C18  0.020
 UHW  plan-1  S07  0.020
 UHW  plan-1  H5   0.020
 UHW  plan-1  H9   0.020
 UHW  plan-1  H10  0.020
 UHW  plan-1  H18  0.020
 UHW  plan-1  C02  0.020
 UHW  plan-2  C03  0.020
 UHW  plan-2  H6   0.020
 UHW  plan-2  O1   0.020
 UHW  plan-2  C02  0.020

