# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 19:26:11 2022
#   Inital geometry file: a 95 line input string
#   Ligand name: [4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)[S](=O)(=O)c2ccc(CO)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
 V0Q  V0Q  '[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]methanol'  ligand  39  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_V0Q
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
 V0Q  C01  C  CH3   0  -0.686  -24.0034  22.9583  -5.8611
 V0Q  C02  C  CH2   0  -0.301  -22.9356  23.0247  -4.7703
 V0Q  C04  C  CH2   0  -0.277  -24.3616  23.2204  -2.8102
 V0Q  C05  C  CH2   0  -0.304  -24.5038  22.7573  -1.3712
 V0Q  C09  C  CR6   0  -0.208  -24.2078  20.7037   1.2633
 V0Q  C10  C  CR16  0  -0.221  -23.2796  19.6723   1.3696
 V0Q  C11  C  CR16  0  -0.274  -22.3260  19.7263   2.3686
 V0Q  C12  C  CR6   0   0.048  -22.2894  20.7875   3.2730
 V0Q  C13  C  CH2   0  -0.177  -21.2484  20.7816   4.3562
 V0Q  C14  C  CR16  0  -0.289  -23.2247  21.8080   3.1506
 V0Q  C15  C  CR16  0  -0.217  -24.1830  21.7711   2.1478
 V0Q  C17  C  CH2   0  -0.305  -23.6851  20.5670  -2.0339
 V0Q  C18  C  CH2   0  -0.276  -23.5551  21.0742  -3.4592
 V0Q  N03  N  NT    0  -0.417  -23.2957  22.4967  -3.4668
 V0Q  N06  N  N     0  -0.571  -24.7498  21.3162  -1.3691
 V0Q  O08  O  OS    0  -0.650  -26.5158  21.5368   0.3764
 V0Q  O16  O  OS    0  -0.650  -25.7037  19.2625  -0.3188
 V0Q  S07  S  S     0   1.374  -25.4275  20.6572  -0.0165
 V0Q  O1   O  OH1   0  -0.660  -21.3491  21.9448   5.1305
 V0Q  H1   H  HCH3  0   0.232  -23.6137  23.3892  -6.7840
 V0Q  H2   H  HCH3  0   0.226  -24.3040  21.9332  -6.0813
 V0Q  H3   H  HCH3  0   0.226  -24.8983  23.5203  -5.5919
 V0Q  H4   H  HCH2  0   0.229  -22.0442  22.4886  -5.1072
 V0Q  H5   H  HCH2  0   0.229  -22.6327  24.0664  -4.6311
 V0Q  H6   H  HCH2  0   0.246  -24.1231  24.2865  -2.8063
 V0Q  H7   H  HCH2  0   0.205  -25.3348  23.1050  -3.3127
 V0Q  H8   H  HCH2  0   0.234  -23.5908  22.9998  -0.8134
 V0Q  H9   H  HCH2  0   0.271  -25.3399  23.2775  -0.9093
 V0Q  H10  H  HCR6  0   0.281  -23.2984  18.8277   0.6939
 V0Q  H11  H  HCR6  0   0.265  -21.6051  18.9218   2.4545
 V0Q  H12  H  HCH2  0   0.227  -21.3881  19.8752   4.9607
 V0Q  H13  H  HCH2  0   0.224  -20.2602  20.6862   3.8862
 V0Q  H14  H  HCR6  0   0.267  -23.2258  22.6402   3.8397
 V0Q  H15  H  HCR6  0   0.279  -24.9099  22.5686   2.0756
 V0Q  H16  H  HCH2  0   0.270  -23.9332  19.5079  -2.0544
 V0Q  H17  H  HCH2  0   0.235  -22.7316  20.6903  -1.5055
 V0Q  H18  H  HCH2  0   0.205  -24.4693  20.7994  -4.0085
 V0Q  H19  H  HCH2  0   0.246  -22.7209  20.5531  -3.9348
 V0Q  H21  H  HOH1  0   0.463  -20.7201  21.8820   5.8545

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
 V0Q  C01  C02  single    1.528  0.020  1.528
 V0Q  C02  N03  single    1.452  0.020  1.452
 V0Q  N03  C18  single    1.446  0.020  1.446
 V0Q  N03  C04  single    1.446  0.020  1.446
 V0Q  C18  C17  single    1.518  0.020  1.518
 V0Q  C04  C05  single    1.518  0.020  1.518
 V0Q  C17  N06  single    1.462  0.020  1.462
 V0Q  N06  C05  single    1.462  0.020  1.462
 V0Q  N06  S07  single    1.650  0.020  1.650
 V0Q  O16  S07  double    1.454  0.020  1.454
 V0Q  S07  O08  double    1.453  0.020  1.453
 V0Q  S07  C09  single    1.769  0.020  1.769
 V0Q  C09  C10  aromatic  1.392  0.020  1.392
 V0Q  C09  C15  aromatic  1.386  0.020  1.386
 V0Q  C10  C11  aromatic  1.382  0.020  1.382
 V0Q  C15  C14  aromatic  1.387  0.020  1.387
 V0Q  C11  C12  aromatic  1.395  0.020  1.395
 V0Q  C14  C12  aromatic  1.390  0.020  1.390
 V0Q  C12  C13  single    1.502  0.020  1.502
 V0Q  C13  O1   single    1.401  0.020  1.401
 V0Q  C01  H1   single    0.970  0.020  1.090
 V0Q  C01  H2   single    0.970  0.020  1.090
 V0Q  C01  H3   single    0.970  0.020  1.090
 V0Q  C02  H4   single    0.970  0.020  1.090
 V0Q  C02  H5   single    0.970  0.020  1.090
 V0Q  C04  H6   single    0.970  0.020  1.090
 V0Q  C04  H7   single    0.970  0.020  1.090
 V0Q  C05  H8   single    0.970  0.020  1.090
 V0Q  C05  H9   single    0.970  0.020  1.090
 V0Q  C10  H10  single    0.930  0.020  1.080
 V0Q  C11  H11  single    0.930  0.020  1.080
 V0Q  C13  H12  single    0.970  0.020  1.090
 V0Q  C13  H13  single    0.970  0.020  1.090
 V0Q  C14  H14  single    0.930  0.020  1.080
 V0Q  C15  H15  single    0.930  0.020  1.080
 V0Q  C17  H16  single    0.970  0.020  1.090
 V0Q  C17  H17  single    0.970  0.020  1.090
 V0Q  C18  H18  single    0.970  0.020  1.090
 V0Q  C18  H19  single    0.970  0.020  1.090
 V0Q  O1   H21  single    0.850  0.020  0.980

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
 V0Q  H3   C01  H2   107.94  3.000
 V0Q  H3   C01  H1   107.37  3.000
 V0Q  H2   C01  H1   107.39  3.000
 V0Q  H3   C01  C02  112.02  3.000
 V0Q  H2   C01  C02  112.19  3.000
 V0Q  H1   C01  C02  109.71  3.000
 V0Q  H5   C02  H4   106.29  3.000
 V0Q  H5   C02  N03  107.51  3.000
 V0Q  H4   C02  N03  107.49  3.000
 V0Q  H5   C02  C01  109.01  3.000
 V0Q  H4   C02  C01  109.18  3.000
 V0Q  N03  C02  C01  116.86  3.000
 V0Q  H7   C04  H6   107.26  3.000
 V0Q  H7   C04  N03  113.06  3.000
 V0Q  H6   C04  N03  109.22  3.000
 V0Q  H7   C04  C05  108.52  3.000
 V0Q  H6   C04  C05  108.35  3.000
 V0Q  N03  C04  C05  110.29  3.000
 V0Q  H9   C05  H8   108.54  3.000
 V0Q  H9   C05  N06  109.97  3.000
 V0Q  H8   C05  N06  110.93  3.000
 V0Q  H9   C05  C04  109.18  3.000
 V0Q  H8   C05  C04  109.66  3.000
 V0Q  N06  C05  C04  108.53  3.000
 V0Q  S07  C09  C15  119.62  3.000
 V0Q  C15  C09  C10  120.66  3.000
 V0Q  S07  C09  C10  119.72  3.000
 V0Q  H10  C10  C11  119.61  3.000
 V0Q  H10  C10  C09  121.28  3.000
 V0Q  C11  C10  C09  119.11  3.000
 V0Q  H11  C11  C12  119.74  3.000
 V0Q  H11  C11  C10  119.16  3.000
 V0Q  C12  C11  C10  121.10  3.000
 V0Q  C14  C12  C13  122.19  3.000
 V0Q  C13  C12  C11  118.86  3.000
 V0Q  C14  C12  C11  118.95  3.000
 V0Q  H13  C13  H12  106.16  3.000
 V0Q  H13  C13  O1   111.92  3.000
 V0Q  H12  C13  O1   111.83  3.000
 V0Q  H13  C13  C12  108.37  3.000
 V0Q  H12  C13  C12  108.17  3.000
 V0Q  O1   C13  C12  110.20  3.000
 V0Q  H14  C14  C15  118.74  3.000
 V0Q  H14  C14  C12  120.67  3.000
 V0Q  C15  C14  C12  120.59  3.000
 V0Q  H15  C15  C14  119.53  3.000
 V0Q  H15  C15  C09  120.87  3.000
 V0Q  C14  C15  C09  119.60  3.000
 V0Q  H17  C17  H16  108.46  3.000
 V0Q  H17  C17  N06  110.88  3.000
 V0Q  H16  C17  N06  109.97  3.000
 V0Q  H17  C17  C18  109.88  3.000
 V0Q  H16  C17  C18  109.09  3.000
 V0Q  N06  C17  C18  108.55  3.000
 V0Q  H19  C18  H18  107.32  3.000
 V0Q  H19  C18  N03  109.26  3.000
 V0Q  H18  C18  N03  113.07  3.000
 V0Q  H19  C18  C17  108.34  3.000
 V0Q  H18  C18  C17  108.29  3.000
 V0Q  N03  C18  C17  110.42  3.000
 V0Q  C18  N03  C04  110.96  3.000
 V0Q  C04  N03  C02  114.11  3.000
 V0Q  C18  N03  C02  114.02  3.000
 V0Q  S07  N06  C17  117.86  3.000
 V0Q  S07  N06  C05  117.64  3.000
 V0Q  C17  N06  C05  112.46  3.000
 V0Q  O16  S07  O08  119.65  3.000
 V0Q  O08  S07  N06  106.70  3.000
 V0Q  O16  S07  N06  106.90  3.000
 V0Q  O08  S07  C09  107.75  3.000
 V0Q  O16  S07  C09  107.87  3.000
 V0Q  N06  S07  C09  107.42  3.000
 V0Q  H21  O1   C13  108.36  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
 V0Q  CONST_01  C12  C11  C10  C09    0.00   0.0  0
 V0Q  CONST_02  C12  C14  C15  C09    0.00   0.0  0
 V0Q  CONST_03  C14  C15  C09  C10    0.00   0.0  0
 V0Q  CONST_04  C14  C12  C11  C10    0.00   0.0  0
 V0Q  CONST_05  C15  C09  C10  C11    0.00   0.0  0
 V0Q  CONST_06  C15  C14  C12  C11    0.00   0.0  0
 V0Q  CONST_07  C13  C12  C11  C10  180.00   0.0  0
 V0Q  CONST_08  S07  C09  C10  C11  180.00   0.0  0
 V0Q  CONST_09  C15  C14  C12  C13  180.00   0.0  0
 V0Q  CONST_10  S07  C09  C15  C14  180.00   0.0  0
 V0Q  CONST_11  H11  C11  C10  C09  180.00   0.0  0
 V0Q  CONST_12  H14  C14  C15  C09  180.00   0.0  0
 V0Q  CONST_13  H15  C15  C09  C10  180.00   0.0  0
 V0Q  CONST_14  H10  C10  C11  C12  180.00   0.0  0
 V0Q  Var_01    C17  C18  N03  C04  -59.29  30.0  1
 V0Q  Var_02    C17  N06  C05  C04   58.00  30.0  1
 V0Q  Var_03    C18  N03  C04  C05   59.40  30.0  1
 V0Q  Var_04    C18  C17  N06  C05  -57.83  30.0  1
 V0Q  Var_05    N06  C17  C18  N03   57.14  30.0  1
 V0Q  Var_06    N06  C05  C04  N03  -57.42  30.0  1
 V0Q  Var_07    C09  S07  N06  C05  -70.67  30.0  3
 V0Q  Var_08    N06  S07  C09  C10  -85.58  30.0  2
 V0Q  Var_09    O1   C13  C12  C11  178.17  30.0  2
 V0Q  Var_10    H1   C01  C02  N03  179.64  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
 V0Q  plan-1  C09  0.020
 V0Q  plan-1  C10  0.020
 V0Q  plan-1  C11  0.020
 V0Q  plan-1  C12  0.020
 V0Q  plan-1  C13  0.020
 V0Q  plan-1  C14  0.020
 V0Q  plan-1  C15  0.020
 V0Q  plan-1  S07  0.020
 V0Q  plan-1  H10  0.020
 V0Q  plan-1  H11  0.020
 V0Q  plan-1  H14  0.020
 V0Q  plan-1  H15  0.020

