# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 17:40:13 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1CCN(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
 UWQ  UWQ  4-(4-methoxypiperidin-1-yl)sulfonylbenzaldehyde  ligand  36  19  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UWQ
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
 UWQ  C01  C  CH3   0  -0.400  -20.7206  -24.2742  -2.4435
 UWQ  C03  C  CH1   0   0.027  -18.4148  -23.9296  -2.8827
 UWQ  C04  C  CH2   0  -0.475  -18.4767  -22.4336  -3.1805
 UWQ  C05  C  CH2   0  -0.304  -18.1893  -21.6017  -1.9417
 UWQ  C09  C  CR6   0  -0.192  -17.1114  -20.9540   1.1192
 UWQ  C10  C  CR16  0  -0.216  -18.2192  -20.1272   1.2495
 UWQ  C11  C  CR16  0  -0.266  -18.9954  -20.2263   2.3935
 UWQ  C12  C  CR6   0  -0.002  -18.6616  -21.1342   3.3929
 UWQ  C13  C  CR16  0  -0.253  -17.5436  -21.9540   3.2494
 UWQ  C14  C  CR16  0  -0.219  -16.7654  -21.8681   2.1103
 UWQ  C15  C  C1    0   0.124  -19.5061  -21.2007   4.6032
 UWQ  C17  C  CH2   0  -0.309  -16.7789  -23.3962  -1.0390
 UWQ  C18  C  CH2   0  -0.455  -17.0626  -24.2514  -2.2645
 UWQ  N06  N  N     0  -0.567  -16.8762  -21.9773  -1.4033
 UWQ  O02  O  O2    0  -0.486  -19.4016  -24.3489  -1.9650
 UWQ  O08  O  OS    0  -0.643  -14.8269  -21.4064  -0.0803
 UWQ  O16  O  OS    0  -0.643  -16.3016  -19.5788  -0.9622
 UWQ  S07  S  S     0   1.376  -16.1553  -20.9017  -0.3811
 UWQ  H1   H  HCH3  0   0.234  -21.3603  -24.7953  -1.7317
 UWQ  H2   H  HCH3  0   0.207  -21.0861  -23.2457  -2.5328
 UWQ  H3   H  HCH3  0   0.203  -20.8299  -24.7571  -3.4219
 UWQ  H4   H  HCH1  0   0.228  -18.5251  -24.4842  -3.8263
 UWQ  H5   H  HCH2  0   0.248  -17.7377  -22.2041  -3.9516
 UWQ  H6   H  HCH2  0   0.258  -19.4477  -22.1412  -3.5853
 UWQ  H7   H  HCH2  0   0.275  -18.1831  -20.5471  -2.2067
 UWQ  H8   H  HCH2  0   0.240  -18.9736  -21.7547  -1.1903
 UWQ  H9   H  HCR6  0   0.294  -18.4758  -19.4101   0.4822
 UWQ  H10  H  HCR6  0   0.284  -19.8624  -19.5870   2.5102
 UWQ  H11  H  HCR6  0   0.280  -17.2805  -22.6580   4.0277
 UWQ  H12  H  HCR6  0   0.293  -15.8963  -22.5024   2.0026
 UWQ  H13  H  H     0   0.207  -20.3824  -20.5296   4.5881
 UWQ  H16  H  HCH2  0   0.241  -17.4835  -23.6376  -0.2349
 UWQ  H17  H  HCH2  0   0.275  -15.7754  -23.6076  -0.6764
 UWQ  H18  H  HCH2  0   0.254  -17.0143  -25.3042  -1.9793
 UWQ  H19  H  HCH2  0   0.244  -16.2846  -24.0819  -3.0116
 UWQ  O1   O  O     0  -0.361  -19.2826  -21.9168   5.5478

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
 UWQ  C03  C04  single    1.527  0.020  1.527
 UWQ  C03  C18  single    1.521  0.020  1.521
 UWQ  C03  O02  single    1.411  0.020  1.411
 UWQ  C04  C05  single    1.520  0.020  1.520
 UWQ  C18  C17  single    1.521  0.020  1.521
 UWQ  O02  C01  single    1.405  0.020  1.405
 UWQ  C05  N06  single    1.468  0.020  1.468
 UWQ  N06  C17  single    1.468  0.020  1.468
 UWQ  N06  S07  single    1.650  0.020  1.650
 UWQ  O16  S07  double    1.452  0.020  1.452
 UWQ  S07  O08  double    1.452  0.020  1.452
 UWQ  S07  C09  single    1.780  0.020  1.780
 UWQ  C09  C10  aromatic  1.388  0.020  1.388
 UWQ  C09  C14  aromatic  1.392  0.020  1.392
 UWQ  C10  C11  aromatic  1.386  0.020  1.386
 UWQ  C14  C13  aromatic  1.382  0.020  1.382
 UWQ  C11  C12  aromatic  1.391  0.020  1.391
 UWQ  C13  C12  aromatic  1.394  0.020  1.394
 UWQ  C12  C15  single    1.477  0.020  1.477
 UWQ  C01  H1   single    0.970  0.020  1.090
 UWQ  C01  H2   single    0.970  0.020  1.090
 UWQ  C01  H3   single    0.970  0.020  1.090
 UWQ  C03  H4   single    0.970  0.020  1.090
 UWQ  C04  H5   single    0.970  0.020  1.090
 UWQ  C04  H6   single    0.970  0.020  1.090
 UWQ  C05  H7   single    0.970  0.020  1.090
 UWQ  C05  H8   single    0.970  0.020  1.090
 UWQ  C10  H9   single    0.930  0.020  1.080
 UWQ  C11  H10  single    0.930  0.020  1.080
 UWQ  C13  H11  single    0.930  0.020  1.080
 UWQ  C14  H12  single    0.930  0.020  1.080
 UWQ  C15  H13  single    0.930  0.020  1.080
 UWQ  C17  H16  single    0.970  0.020  1.090
 UWQ  C17  H17  single    0.970  0.020  1.090
 UWQ  C18  H18  single    0.970  0.020  1.090
 UWQ  C18  H19  single    0.970  0.020  1.090
 UWQ  C15  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
 UWQ  H3   C01  H2   107.91  3.000
 UWQ  H3   C01  H1   108.28  3.000
 UWQ  H2   C01  H1   107.84  3.000
 UWQ  H3   C01  O02  111.97  3.000
 UWQ  H2   C01  O02  113.01  3.000
 UWQ  H1   C01  O02  107.65  3.000
 UWQ  H4   C03  O02  109.75  3.000
 UWQ  H4   C03  C18  109.33  3.000
 UWQ  O02  C03  C18  107.12  3.000
 UWQ  H4   C03  C04  108.82  3.000
 UWQ  O02  C03  C04  112.93  3.000
 UWQ  C18  C03  C04  108.82  3.000
 UWQ  H6   C04  H5   106.47  3.000
 UWQ  H6   C04  C05  108.90  3.000
 UWQ  H5   C04  C05  109.42  3.000
 UWQ  H6   C04  C03  111.77  3.000
 UWQ  H5   C04  C03  108.43  3.000
 UWQ  C05  C04  C03  111.70  3.000
 UWQ  H8   C05  H7   107.84  3.000
 UWQ  H8   C05  N06  110.65  3.000
 UWQ  H7   C05  N06  109.42  3.000
 UWQ  H8   C05  C04  110.29  3.000
 UWQ  H7   C05  C04  109.47  3.000
 UWQ  N06  C05  C04  109.15  3.000
 UWQ  S07  C09  C14  119.07  3.000
 UWQ  C14  C09  C10  121.50  3.000
 UWQ  S07  C09  C10  119.36  3.000
 UWQ  H9   C10  C11  120.02  3.000
 UWQ  H9   C10  C09  121.17  3.000
 UWQ  C11  C10  C09  118.80  3.000
 UWQ  H10  C11  C12  119.99  3.000
 UWQ  H10  C11  C10  119.66  3.000
 UWQ  C12  C11  C10  120.36  3.000
 UWQ  C15  C12  C13  121.09  3.000
 UWQ  C15  C12  C11  118.75  3.000
 UWQ  C13  C12  C11  120.16  3.000
 UWQ  H11  C13  C14  119.76  3.000
 UWQ  H11  C13  C12  120.25  3.000
 UWQ  C14  C13  C12  120.00  3.000
 UWQ  H12  C14  C13  119.88  3.000
 UWQ  H12  C14  C09  120.94  3.000
 UWQ  C13  C14  C09  119.18  3.000
 UWQ  O1   C15  H13  121.25  3.000
 UWQ  O1   C15  C12  124.22  3.000
 UWQ  H13  C15  C12  114.53  3.000
 UWQ  H17  C17  H16  107.80  3.000
 UWQ  H17  C17  N06  109.37  3.000
 UWQ  H16  C17  N06  110.63  3.000
 UWQ  H17  C17  C18  109.35  3.000
 UWQ  H16  C17  C18  110.32  3.000
 UWQ  N06  C17  C18  109.34  3.000
 UWQ  H19  C18  H18  107.27  3.000
 UWQ  H19  C18  C17  109.34  3.000
 UWQ  H18  C18  C17  108.87  3.000
 UWQ  H19  C18  C03  108.81  3.000
 UWQ  H18  C18  C03  110.45  3.000
 UWQ  C17  C18  C03  111.98  3.000
 UWQ  S07  N06  C17  116.58  3.000
 UWQ  S07  N06  C05  116.82  3.000
 UWQ  C17  N06  C05  113.43  3.000
 UWQ  C03  O02  C01  114.78  3.000
 UWQ  O16  S07  O08  119.44  3.000
 UWQ  O08  S07  N06  107.54  3.000
 UWQ  O16  S07  N06  107.58  3.000
 UWQ  O08  S07  C09  107.85  3.000
 UWQ  O16  S07  C09  108.05  3.000
 UWQ  N06  S07  C09  105.57  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
 UWQ  CONST_01  C12  C11  C10  C09     0.00   0.0  0
 UWQ  CONST_02  C12  C13  C14  C09     0.00   0.0  0
 UWQ  CONST_03  C13  C14  C09  C10     0.00   0.0  0
 UWQ  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 UWQ  CONST_05  C14  C09  C10  C11     0.00   0.0  0
 UWQ  CONST_06  C14  C13  C12  C11     0.00   0.0  0
 UWQ  CONST_07  C15  C12  C11  C10   180.00   0.0  0
 UWQ  CONST_08  S07  C09  C10  C11   180.00   0.0  0
 UWQ  CONST_09  S07  C09  C14  C13   180.00   0.0  0
 UWQ  CONST_10  C15  C12  C13  C14   180.00   0.0  0
 UWQ  CONST_11  H10  C11  C10  C09   180.00   0.0  0
 UWQ  CONST_12  H11  C13  C14  C09   180.00   0.0  0
 UWQ  CONST_13  H12  C14  C09  C10   180.00   0.0  0
 UWQ  CONST_14  H9   C10  C11  C12   180.00   0.0  0
 UWQ  Var_01    N06  C05  C04  C03    56.85  30.0  1
 UWQ  Var_02    N06  C17  C18  C03   -56.09  30.0  1
 UWQ  Var_03    C17  N06  C05  C04   -59.13  30.0  1
 UWQ  Var_04    C18  C17  N06  C05    58.68  30.0  1
 UWQ  Var_05    C09  S07  N06  C05    70.64  30.0  3
 UWQ  Var_06    N06  S07  C09  C10   -87.70  30.0  3
 UWQ  Var_07    O1   C15  C12  C11  -177.38  30.0  2
 UWQ  Var_08    H1   C01  O02  C03   169.33  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 UWQ  chir_01  C03  C04  C18  O02  negativ

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
 UWQ  plan-1  C09  0.020
 UWQ  plan-1  C10  0.020
 UWQ  plan-1  C11  0.020
 UWQ  plan-1  C12  0.020
 UWQ  plan-1  C13  0.020
 UWQ  plan-1  C14  0.020
 UWQ  plan-1  C15  0.020
 UWQ  plan-1  S07  0.020
 UWQ  plan-1  H9   0.020
 UWQ  plan-1  H10  0.020
 UWQ  plan-1  H11  0.020
 UWQ  plan-1  H12  0.020
 UWQ  plan-2  C12  0.020
 UWQ  plan-2  C15  0.020
 UWQ  plan-2  H13  0.020
 UWQ  plan-2  O1   0.020

