# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 01:45:48 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)[S](=O)(=O)c2ccc(C)cc2C
#
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
 U1M  U1M  1-{4-[(2,4-dimethylphenyl)sulfonyl]piperazin-1-yl}ethan-1-one  ligand  40  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 OK
;

data_comp_U1M
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
 U1M  N1   N  NT    0  -0.452   6.8086  -4.9407  21.6956
 U1M  C4   C  CR6   0  -0.287   3.8137  -4.4761  25.8259
 U1M  C5   C  CR6   0   0.168   2.5029  -4.7069  25.3831
 U1M  C6   C  CH3   0  -0.735   1.9708  -6.0172  24.8724
 U1M  C7   C  CR16  0  -0.350   1.6186  -3.6318  25.4538
 U1M  C8   C  CH2   0  -0.303   6.5258  -4.2562  24.0210
 U1M  C10  C  CH2   0  -0.296   6.0942  -6.1747  21.9466
 U1M  C13  C  CH3   0  -0.809   7.6099  -3.0928  20.3062
 U1M  N    N  N     0  -0.570   5.8391  -5.5222  24.2697
 U1M  C1   C  CR6   0   0.135   1.9770  -2.3739  25.9265
 U1M  C11  C  CH2   0  -0.317   5.1147  -6.0013  23.0946
 U1M  C12  C  C     0   0.522   6.8294  -4.3760  20.4649
 U1M  C2   C  CR16  0  -0.311   3.2839  -2.1859  26.3642
 U1M  C3   C  CR16  0  -0.204   4.1915  -3.2265  26.3156
 U1M  C9   C  CH2   0  -0.306   7.4953  -4.4348  22.8645
 U1M  O2   O  O     0  -0.502   6.2425  -4.8773  19.5150
 U1M  S    S  S     0   1.370   5.1098  -5.6934  25.7501
 U1M  H6   H  HCH3  0   0.261   2.0169  -6.7954  25.6309
 U1M  H5   H  HCH3  0   0.253   0.9301  -5.8967  24.5782
 U1M  H7   H  HCH3  0   0.255   2.5124  -6.3794  24.0005
 U1M  H8   H  HCR6  0   0.257   0.5976  -3.7931  25.1272
 U1M  H10  H  HCH2  0   0.245   5.8074  -3.4602  23.7865
 U1M  H9   H  HCH2  0   0.282   7.0913  -3.9573  24.9013
 U1M  H14  H  HCH2  0   0.278   5.5506  -6.4730  21.0549
 U1M  H13  H  HCH2  0   0.253   6.8079  -6.9684  22.1893
 U1M  H19  H  HCH3  0   0.271   7.5578  -2.7750  19.2683
 U1M  H18  H  HCH3  0   0.267   7.2047  -2.2950  20.9298
 U1M  H17  H  HCH3  0   0.268   8.6595  -3.2174  20.5739
 U1M  H1   H  HCH3  0   0.258   1.0853  -0.6417  25.0404
 U1M  H2   H  HCH3  0   0.250  -0.0368  -1.6163  25.9791
 U1M  H    H  HCH3  0   0.251   1.1468  -0.5888  26.7939
 U1M  H16  H  HCH2  0   0.243   4.3280  -5.2959  22.7981
 U1M  H15  H  HCH2  0   0.282   4.6562  -6.9644  23.3081
 U1M  H3   H  HCR6  0   0.262   3.5992  -1.2245  26.7499
 U1M  H4   H  HCR6  0   0.285   5.1989  -3.0560  26.6691
 U1M  H12  H  HCH2  0   0.287   7.9662  -3.4779  22.6605
 U1M  H11  H  HCH2  0   0.257   8.2838  -5.1347  23.1588
 U1M  C    C  CH3   0  -0.723   0.9877  -1.2492  25.9423
 U1M  O    O  OS    0  -0.645   4.5522  -7.0337  25.7919
 U1M  O1   O  OS    0  -0.652   6.1110  -5.3237  26.7387

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
 U1M  C1   C    single    1.498  0.020  1.498
 U1M  C2   C1   aromatic  1.391  0.020  1.391
 U1M  C3   C2   aromatic  1.382  0.020  1.382
 U1M  C4   C3   aromatic  1.394  0.020  1.394
 U1M  C4   C5   aromatic  1.403  0.020  1.403
 U1M  C5   C6   single    1.504  0.020  1.504
 U1M  C5   C7   aromatic  1.394  0.020  1.394
 U1M  C7   C1   aromatic  1.391  0.020  1.391
 U1M  S    C4   single    1.780  0.020  1.780
 U1M  S    O    double    1.452  0.020  1.452
 U1M  S    O1   double    1.455  0.020  1.455
 U1M  N    S    single    1.659  0.020  1.659
 U1M  C8   N    single    1.462  0.020  1.462
 U1M  C9   C8   single    1.520  0.020  1.520
 U1M  N1   C9   single    1.447  0.020  1.447
 U1M  N1   C10  single    1.448  0.020  1.448
 U1M  C10  C11  single    1.519  0.020  1.519
 U1M  C11  N    single    1.461  0.020  1.461
 U1M  C12  N1   single    1.354  0.020  1.354
 U1M  C12  O2   double    1.224  0.020  1.224
 U1M  C13  C12  single    1.510  0.020  1.510
 U1M  C6   H6   single    0.970  0.020  1.090
 U1M  C6   H5   single    0.970  0.020  1.090
 U1M  C6   H7   single    0.970  0.020  1.090
 U1M  C7   H8   single    0.930  0.020  1.080
 U1M  C8   H10  single    0.970  0.020  1.090
 U1M  C8   H9   single    0.970  0.020  1.090
 U1M  C10  H14  single    0.970  0.020  1.090
 U1M  C10  H13  single    0.970  0.020  1.090
 U1M  C13  H19  single    0.970  0.020  1.090
 U1M  C13  H18  single    0.970  0.020  1.090
 U1M  C13  H17  single    0.970  0.020  1.090
 U1M  C    H1   single    0.970  0.020  1.090
 U1M  C    H2   single    0.970  0.020  1.090
 U1M  C    H    single    0.970  0.020  1.090
 U1M  C11  H16  single    0.970  0.020  1.090
 U1M  C11  H15  single    0.970  0.020  1.090
 U1M  C2   H3   single    0.930  0.020  1.080
 U1M  C3   H4   single    0.930  0.020  1.080
 U1M  C9   H12  single    0.970  0.020  1.090
 U1M  C9   H11  single    0.970  0.020  1.090

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
 U1M  C9   N1   C12  125.52  3.000
 U1M  C12  N1   C10  121.37  3.000
 U1M  C9   N1   C10  113.09  3.000
 U1M  S    C4   C3   115.51  3.000
 U1M  S    C4   C5   123.68  3.000
 U1M  C3   C4   C5   120.76  3.000
 U1M  C7   C5   C6   117.70  3.000
 U1M  C7   C5   C4   116.74  3.000
 U1M  C6   C5   C4   125.54  3.000
 U1M  H7   C6   H5   107.23  3.000
 U1M  H7   C6   H6   107.43  3.000
 U1M  H5   C6   H6   107.95  3.000
 U1M  H7   C6   C5   112.71  3.000
 U1M  H5   C6   C5   109.49  3.000
 U1M  H6   C6   C5   111.81  3.000
 U1M  H8   C7   C1   118.67  3.000
 U1M  H8   C7   C5   117.87  3.000
 U1M  C1   C7   C5   123.46  3.000
 U1M  H9   C8   H10  108.29  3.000
 U1M  H9   C8   C9   108.45  3.000
 U1M  H10  C8   C9   109.89  3.000
 U1M  H9   C8   N    110.14  3.000
 U1M  H10  C8   N    110.92  3.000
 U1M  C9   C8   N    109.11  3.000
 U1M  H13  C10  H14  108.01  3.000
 U1M  H13  C10  C11  109.61  3.000
 U1M  H14  C10  C11  109.22  3.000
 U1M  H13  C10  N1   109.55  3.000
 U1M  H14  C10  N1   109.80  3.000
 U1M  C11  C10  N1   110.61  3.000
 U1M  H17  C13  H18  107.51  3.000
 U1M  H17  C13  H19  108.30  3.000
 U1M  H18  C13  H19  108.32  3.000
 U1M  H17  C13  C12  112.00  3.000
 U1M  H18  C13  C12  111.68  3.000
 U1M  H19  C13  C12  108.91  3.000
 U1M  S    N    C11  117.76  3.000
 U1M  C11  N    C8   112.34  3.000
 U1M  S    N    C8   116.60  3.000
 U1M  C2   C1   C    121.04  3.000
 U1M  C2   C1   C7   118.12  3.000
 U1M  C    C1   C7   120.83  3.000
 U1M  H15  C11  H16  108.66  3.000
 U1M  H15  C11  N    109.96  3.000
 U1M  H16  C11  N    111.21  3.000
 U1M  H15  C11  C10  108.61  3.000
 U1M  H16  C11  C10  109.35  3.000
 U1M  N    C11  C10  109.00  3.000
 U1M  O2   C12  C13  120.95  3.000
 U1M  C13  C12  N1   117.24  3.000
 U1M  O2   C12  N1   121.81  3.000
 U1M  H3   C2   C3   119.34  3.000
 U1M  H3   C2   C1   120.38  3.000
 U1M  C3   C2   C1   120.28  3.000
 U1M  H4   C3   C2   118.80  3.000
 U1M  H4   C3   C4   120.57  3.000
 U1M  C2   C3   C4   120.63  3.000
 U1M  H11  C9   H12  107.55  3.000
 U1M  H11  C9   C8   109.27  3.000
 U1M  H12  C9   C8   108.42  3.000
 U1M  H11  C9   N1   109.60  3.000
 U1M  H12  C9   N1   111.24  3.000
 U1M  C8   C9   N1   110.68  3.000
 U1M  O1   S    O    118.64  3.000
 U1M  O1   S    N    106.12  3.000
 U1M  O    S    N    106.84  3.000
 U1M  N    S    C4   106.71  3.000
 U1M  O1   S    C4   107.36  3.000
 U1M  O    S    C4   110.51  3.000
 U1M  H    C    H2   108.39  3.000
 U1M  H    C    H1   107.18  3.000
 U1M  H2   C    H1   107.43  3.000
 U1M  H    C    C1   111.53  3.000
 U1M  H2   C    C1   111.63  3.000
 U1M  H1   C    C1   110.49  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
 U1M  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 U1M  CONST_02  C1   C7   C5   C4     0.00   0.0  0
 U1M  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 U1M  CONST_04  C2   C1   C7   C5     0.00   0.0  0
 U1M  CONST_05  C3   C4   C5   C7     0.00   0.0  0
 U1M  CONST_06  C3   C2   C1   C7     0.00   0.0  0
 U1M  CONST_07  C    C1   C7   C5   180.00   0.0  0
 U1M  CONST_08  C3   C4   C5   C6   180.00   0.0  0
 U1M  CONST_09  C1   C7   C5   C6   180.00   0.0  0
 U1M  CONST_10  S    C4   C5   C7   180.00   0.0  0
 U1M  CONST_11  C3   C2   C1   C    180.00   0.0  0
 U1M  CONST_12  S    C4   C3   C2   180.00   0.0  0
 U1M  CONST_13  H3   C2   C3   C4   180.00   0.0  0
 U1M  CONST_14  H8   C7   C5   C4   180.00   0.0  0
 U1M  CONST_15  H4   C3   C4   C5   180.00   0.0  0
 U1M  CONST_16  O2   C12  N1   C10    0.00   0.0  0
 U1M  CONST_17  C13  C12  N1   C10  180.00   0.0  0
 U1M  CONST_18  C9   N1   C12  C13    0.00   0.0  0
 U1M  CONST_19  O2   C12  N1   C9   180.00   0.0  0
 U1M  Var_01    N    C8   C9   N1    55.24  30.0  1
 U1M  Var_02    N    C11  C10  N1   -55.66  30.0  1
 U1M  Var_03    C10  C11  N    C8    58.54  30.0  1
 U1M  Var_04    C10  N1   C9   C8   -55.69  30.0  1
 U1M  Var_05    C9   N1   C10  C11   55.92  30.0  1
 U1M  Var_06    C9   C8   N    C11  -58.34  30.0  1
 U1M  Var_07    C8   N    S    C4    64.27  30.0  1
 U1M  Var_08    N    S    C4   C5    89.03  30.0  1
 U1M  Var_09    H6   C6   C5   C4    61.71  30.0  2
 U1M  Var_10    H1   C    C1   C7   -94.72  30.0  2
 U1M  Var_11    H19  C13  C12  N1   178.53  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
 U1M  plan-1  C4   0.020
 U1M  plan-1  C5   0.020
 U1M  plan-1  C6   0.020
 U1M  plan-1  C7   0.020
 U1M  plan-1  C1   0.020
 U1M  plan-1  C2   0.020
 U1M  plan-1  C3   0.020
 U1M  plan-1  S    0.020
 U1M  plan-1  H8   0.020
 U1M  plan-1  H3   0.020
 U1M  plan-1  H4   0.020
 U1M  plan-1  C    0.020
 U1M  plan-2  N1   0.020
 U1M  plan-2  C10  0.020
 U1M  plan-2  C13  0.020
 U1M  plan-2  C12  0.020
 U1M  plan-2  C9   0.020
 U1M  plan-2  O2   0.020

