# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 02:11:33 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: N-{4-[(2R)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc2ccc(N[S](C)(=O)=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
 T88  T88  N-{4-[(2R)-3-{butyl[2-(3,4-dichlorophenyl)ethyl]amino}-2-hydroxypropoxy]phenyl}methanesulfonamide  ligand  61  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T88
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
 T88  C01  C   CR6   0   0.025   5.8592  -2.3940  -0.3578
 T88  C02  C   CR6   0  -0.022   7.0498  -1.7819  -0.7294
 T88  C03  C   CR16  0  -0.200   7.0322  -0.4706  -1.1819
 T88  C04  C   CR16  0  -0.306   5.8343   0.2183  -1.2606
 T88  C05  C   CR6   0   0.136   4.6334  -0.3833  -0.8915
 T88  C06  C   CR16  0  -0.278   4.6631  -1.6965  -0.4370
 T88  C07  C   CH2   0  -0.524   3.3448   0.3851  -0.9315
 T88  C08  C   CH2   0  -0.279   3.1689   1.2293   0.3323
 T88  N09  N   NT    0  -0.415   1.9482   2.0108   0.2993
 T88  C10  C   CH2   0  -0.278   2.0487   3.2469   1.0581
 T88  C11  C   CH2   0  -0.422   2.8123   4.3375   0.3209
 T88  C12  C   CH2   0  -0.425   2.9623   5.6059   1.1517
 T88  C13  C   CH3   0  -0.661   3.7256   6.6993   0.4177
 T88  C14  C   CH2   0  -0.321   0.7768   1.2352   0.6527
 T88  C15  C   CH1   0  -0.015  -0.4668   1.6842  -0.1109
 T88  C16  C   CH2   0  -0.191  -1.6820   0.9490   0.4298
 T88  O17  O   O2    0  -0.469  -2.8282   1.4310  -0.2447
 T88  C18  C   CR6   0   0.394  -4.0149   0.8468  -0.0045
 T88  C19  C   CR16  0  -0.381  -4.2288  -0.1325   0.9626
 T88  C20  C   CR16  0  -0.258  -5.4950  -0.6810   1.1198
 T88  C21  C   CR6   0   0.236  -6.5603  -0.2526   0.3416
 T88  C22  C   CR16  0  -0.235  -6.3475   0.7415  -0.6104
 T88  C23  C   CR16  0  -0.352  -5.0882   1.2792  -0.7878
 T88  N24  N   NC1   0  -0.816  -7.8625  -0.7948   0.5174
 T88  S25  S   S     0   1.317  -8.4029  -1.9448  -0.5547
 T88  C26  C   CH3   0  -0.796  -7.3479  -3.3611  -0.3506
 T88  O27  O   OS    0  -0.668  -9.7438  -2.2981  -0.1182
 T88  O28  O   OS    0  -0.658  -8.1980  -1.4166  -1.8928
 T88  O29  O   OH1   0  -0.651  -0.3278   1.5228  -1.5003
 T88  CL1  CL  CL    0  -0.102   8.5460  -2.6321  -0.6361
 T88  CL2  CL  CL    0  -0.102   5.8497  -4.0248   0.2019
 T88  H1   H   HCR6  0   0.287   7.9580   0.0066  -1.4733
 T88  H2   H   HCR6  0   0.264   5.8381   1.2402  -1.6196
 T88  H3   H   HCR6  0   0.278   3.7432  -2.1869  -0.1440
 T88  H4   H   HCH2  0   0.252   3.3275   1.0497  -1.7975
 T88  H5   H   HCH2  0   0.246   2.5096  -0.3104  -1.0468
 T88  H6   H   HCH2  0   0.213   3.2245   0.5830   1.2232
 T88  H7   H   HCH2  0   0.241   4.0207   1.9096   0.4020
 T88  H9   H   HCH2  0   0.229   1.0391   3.6168   1.2557
 T88  H10  H   HCH2  0   0.197   2.5010   3.0748   2.0497
 T88  H11  H   HCH2  0   0.214   3.8077   3.9818   0.0362
 T88  H12  H   HCH2  0   0.215   2.2896   4.5629  -0.6137
 T88  H13  H   HCH2  0   0.214   1.9724   5.9769   1.4354
 T88  H14  H   HCH2  0   0.213   3.4750   5.3659   2.0884
 T88  H15  H   HCH3  0   0.217   3.2184   6.9795  -0.5072
 T88  H16  H   HCH3  0   0.227   3.8247   7.5986   1.0265
 T88  H17  H   HCH3  0   0.217   4.7308   6.3663   0.1527
 T88  H18  H   HCH2  0   0.238   0.9559   0.1814   0.4163
 T88  H19  H   HCH2  0   0.221   0.5776   1.2648   1.7357
 T88  H20  H   HCH1  0   0.235  -0.6187   2.7571   0.0498
 T88  H21  H   HCH2  0   0.225  -1.5703  -0.1317   0.2715
 T88  H22  H   HCH2  0   0.230  -1.7665   1.1187   1.5093
 T88  H23  H   HCR6  0   0.283  -3.4298  -0.4867   1.5991
 T88  H24  H   HCR6  0   0.273  -5.6454  -1.4492   1.8686
 T88  H25  H   HCR6  0   0.267  -7.1717   1.1005  -1.2107
 T88  H26  H   HCR6  0   0.268  -4.9282   2.0481  -1.5329
 T88  H27  H   HNC1  0   0.419  -8.0966  -1.0392   1.4744
 T88  H28  H   HCH3  0   0.295  -7.4295  -3.7232   0.6718
 T88  H29  H   HCH3  0   0.309  -7.6844  -4.1296  -1.0448
 T88  H30  H   HCH3  0   0.291  -6.3198  -3.0870  -0.5759
 T88  H31  H   HOH1  0   0.440  -0.0612   0.6147  -1.6804

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
 T88  C20  C19  aromatic  1.389  0.020  1.389
 T88  C20  C21  aromatic  1.387  0.020  1.387
 T88  C07  C05  single    1.501  0.020  1.501
 T88  C07  C08  single    1.530  0.020  1.530
 T88  C19  C18  aromatic  1.393  0.020  1.393
 T88  C05  C06  aromatic  1.390  0.020  1.390
 T88  C05  C04  aromatic  1.393  0.020  1.393
 T88  N24  C21  single    1.421  0.020  1.421
 T88  N24  S25  single    1.663  0.020  1.663
 T88  C21  C22  aromatic  1.393  0.020  1.393
 T88  C06  C01  aromatic  1.387  0.020  1.387
 T88  C04  C03  aromatic  1.384  0.020  1.384
 T88  C18  O17  single    1.344  0.020  1.344
 T88  C18  C23  aromatic  1.397  0.020  1.397
 T88  C08  N09  single    1.450  0.020  1.450
 T88  O17  C16  single    1.415  0.020  1.415
 T88  C01  C02  aromatic  1.389  0.020  1.389
 T88  C01  CL2  single    1.724  0.020  1.724
 T88  C03  C02  aromatic  1.387  0.020  1.387
 T88  O29  C15  single    1.406  0.020  1.406
 T88  N09  C14  single    1.449  0.020  1.449
 T88  N09  C10  single    1.454  0.020  1.454
 T88  C02  CL1  single    1.723  0.020  1.723
 T88  C22  C23  aromatic  1.381  0.020  1.381
 T88  O28  S25  double    1.453  0.020  1.453
 T88  S25  O27  double    1.454  0.020  1.454
 T88  S25  C26  single    1.778  0.020  1.778
 T88  C14  C15  single    1.527  0.020  1.527
 T88  C11  C10  single    1.522  0.020  1.522
 T88  C11  C12  single    1.524  0.020  1.524
 T88  C16  C15  single    1.520  0.020  1.520
 T88  C13  C12  single    1.522  0.020  1.522
 T88  C03  H1   single    0.930  0.020  1.080
 T88  C04  H2   single    0.930  0.020  1.080
 T88  C06  H3   single    0.930  0.020  1.080
 T88  C07  H4   single    0.970  0.020  1.090
 T88  C07  H5   single    0.970  0.020  1.090
 T88  C08  H6   single    0.970  0.020  1.090
 T88  C08  H7   single    0.970  0.020  1.090
 T88  C10  H9   single    0.970  0.020  1.090
 T88  C10  H10  single    0.970  0.020  1.090
 T88  C11  H11  single    0.970  0.020  1.090
 T88  C11  H12  single    0.970  0.020  1.090
 T88  C12  H13  single    0.970  0.020  1.090
 T88  C12  H14  single    0.970  0.020  1.090
 T88  C13  H15  single    0.970  0.020  1.090
 T88  C13  H16  single    0.970  0.020  1.090
 T88  C13  H17  single    0.970  0.020  1.090
 T88  C14  H18  single    0.970  0.020  1.090
 T88  C14  H19  single    0.970  0.020  1.090
 T88  C15  H20  single    0.970  0.020  1.090
 T88  C16  H21  single    0.970  0.020  1.090
 T88  C16  H22  single    0.970  0.020  1.090
 T88  C19  H23  single    0.930  0.020  1.080
 T88  C20  H24  single    0.930  0.020  1.080
 T88  C22  H25  single    0.930  0.020  1.080
 T88  C23  H26  single    0.930  0.020  1.080
 T88  N24  H27  single    0.890  0.020  1.040
 T88  C26  H28  single    0.970  0.020  1.090
 T88  C26  H29  single    0.970  0.020  1.090
 T88  C26  H30  single    0.970  0.020  1.090
 T88  O29  H31  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
 T88  CL2  C01  C06  119.30  3.000
 T88  CL2  C01  C02  120.55  3.000
 T88  C06  C01  C02  120.15  3.000
 T88  CL1  C02  C03  119.67  3.000
 T88  CL1  C02  C01  120.80  3.000
 T88  C03  C02  C01  119.53  3.000
 T88  H1   C03  C04  120.39  3.000
 T88  H1   C03  C02  119.61  3.000
 T88  C04  C03  C02  120.00  3.000
 T88  H2   C04  C05  119.89  3.000
 T88  H2   C04  C03  119.04  3.000
 T88  C05  C04  C03  121.07  3.000
 T88  C07  C05  C06  120.71  3.000
 T88  C06  C05  C04  118.45  3.000
 T88  C07  C05  C04  120.80  3.000
 T88  H3   C06  C05  119.88  3.000
 T88  H3   C06  C01  119.30  3.000
 T88  C05  C06  C01  120.81  3.000
 T88  H5   C07  H4   106.95  3.000
 T88  H5   C07  C08  110.51  3.000
 T88  H4   C07  C08  108.51  3.000
 T88  H5   C07  C05  109.46  3.000
 T88  H4   C07  C05  110.27  3.000
 T88  C08  C07  C05  111.05  3.000
 T88  H7   C08  H6   105.92  3.000
 T88  H7   C08  N09  108.80  3.000
 T88  H6   C08  N09  112.15  3.000
 T88  H7   C08  C07  107.87  3.000
 T88  H6   C08  C07  109.78  3.000
 T88  N09  C08  C07  112.05  3.000
 T88  C14  N09  C10  112.56  3.000
 T88  C10  N09  C08  112.84  3.000
 T88  C14  N09  C08  112.75  3.000
 T88  H10  C10  H9   105.60  3.000
 T88  H10  C10  C11  109.97  3.000
 T88  H9   C10  C11  107.97  3.000
 T88  H10  C10  N09  111.39  3.000
 T88  H9   C10  N09  108.55  3.000
 T88  C11  C10  N09  113.03  3.000
 T88  H12  C11  H11  106.21  3.000
 T88  H12  C11  C12  109.95  3.000
 T88  H11  C11  C12  108.83  3.000
 T88  H12  C11  C10  108.77  3.000
 T88  H11  C11  C10  110.45  3.000
 T88  C12  C11  C10  112.45  3.000
 T88  H14  C12  H13  106.03  3.000
 T88  H14  C12  C13  109.59  3.000
 T88  H13  C12  C13  109.58  3.000
 T88  H14  C12  C11  109.28  3.000
 T88  H13  C12  C11  109.54  3.000
 T88  C13  C12  C11  112.61  3.000
 T88  H17  C13  H16  107.67  3.000
 T88  H17  C13  H15  107.48  3.000
 T88  H16  C13  H15  107.68  3.000
 T88  H17  C13  C12  111.08  3.000
 T88  H16  C13  C12  111.64  3.000
 T88  H15  C13  C12  111.11  3.000
 T88  H19  C14  H18  105.53  3.000
 T88  H19  C14  C15  109.66  3.000
 T88  H18  C14  C15  107.95  3.000
 T88  H19  C14  N09  111.82  3.000
 T88  H18  C14  N09  109.29  3.000
 T88  C15  C14  N09  112.28  3.000
 T88  H20  C15  O29  105.74  3.000
 T88  H20  C15  C16  108.11  3.000
 T88  O29  C15  C16  112.04  3.000
 T88  H20  C15  C14  109.12  3.000
 T88  C16  C15  C14  109.34  3.000
 T88  O29  C15  C14  112.34  3.000
 T88  H22  C16  H21  107.60  3.000
 T88  H22  C16  O17  110.75  3.000
 T88  H21  C16  O17  110.43  3.000
 T88  H22  C16  C15  109.70  3.000
 T88  H21  C16  C15  110.09  3.000
 T88  O17  C16  C15  108.26  3.000
 T88  C18  O17  C16  118.82  3.000
 T88  C23  C18  C19  119.26  3.000
 T88  C23  C18  O17  116.32  3.000
 T88  C19  C18  O17  124.41  3.000
 T88  H23  C19  C20  118.54  3.000
 T88  H23  C19  C18  121.71  3.000
 T88  C20  C19  C18  119.75  3.000
 T88  H24  C20  C21  120.01  3.000
 T88  H24  C20  C19  119.00  3.000
 T88  C21  C20  C19  120.98  3.000
 T88  N24  C21  C22  119.79  3.000
 T88  C22  C21  C20  119.12  3.000
 T88  N24  C21  C20  121.09  3.000
 T88  H25  C22  C23  119.65  3.000
 T88  H25  C22  C21  120.01  3.000
 T88  C23  C22  C21  120.34  3.000
 T88  H26  C23  C22  119.99  3.000
 T88  H26  C23  C18  119.48  3.000
 T88  C22  C23  C18  120.53  3.000
 T88  H27  N24  S25  111.50  3.000
 T88  H27  N24  C21  114.82  3.000
 T88  S25  N24  C21  118.81  3.000
 T88  O28  S25  O27  119.66  3.000
 T88  O27  S25  C26  108.62  3.000
 T88  O28  S25  C26  108.16  3.000
 T88  C26  S25  N24  106.51  3.000
 T88  O27  S25  N24  105.92  3.000
 T88  O28  S25  N24  107.25  3.000
 T88  H30  C26  H29  109.75  3.000
 T88  H30  C26  H28  110.46  3.000
 T88  H29  C26  H28  109.95  3.000
 T88  H30  C26  S25  109.66  3.000
 T88  H29  C26  S25  107.80  3.000
 T88  H28  C26  S25  109.19  3.000
 T88  H31  O29  C15  108.69  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
 T88  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 T88  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 T88  CONST_03  C05  C06  C01  C02     0.00   0.0  0
 T88  CONST_04  C05  C04  C03  C02     0.00   0.0  0
 T88  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 T88  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 T88  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 T88  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 T88  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 T88  CONST_10  C22  C23  C18  C19     0.00   0.0  0
 T88  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 T88  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 T88  CONST_13  C07  C05  C06  C01   180.00   0.0  0
 T88  CONST_14  C07  C05  C04  C03   180.00   0.0  0
 T88  CONST_15  CL2  C01  C02  C03   180.00   0.0  0
 T88  CONST_16  CL1  C02  C03  C04   180.00   0.0  0
 T88  CONST_17  CL2  C01  C06  C05   180.00   0.0  0
 T88  CONST_18  CL1  C02  C01  C06   180.00   0.0  0
 T88  CONST_19  C20  C19  C18  O17   180.00   0.0  0
 T88  CONST_20  C22  C23  C18  O17   180.00   0.0  0
 T88  CONST_21  N24  C21  C20  C19   180.00   0.0  0
 T88  CONST_22  N24  C21  C22  C23   180.00   0.0  0
 T88  CONST_23  H1   C03  C02  C01   180.00   0.0  0
 T88  CONST_24  H3   C06  C01  C02   180.00   0.0  0
 T88  CONST_25  H2   C04  C03  C02   180.00   0.0  0
 T88  CONST_26  H24  C20  C19  C18   180.00   0.0  0
 T88  CONST_27  H25  C22  C23  C18   180.00   0.0  0
 T88  CONST_28  H26  C23  C18  C19   180.00   0.0  0
 T88  CONST_29  H23  C19  C20  C21   180.00   0.0  0
 T88  Var_01    C08  C07  C05  C04   -82.53  30.0  2
 T88  Var_02    C19  C18  O17  C16     6.20  30.0  2
 T88  Var_03    N09  C08  C07  C05   178.35  30.0  3
 T88  Var_04    O28  S25  N24  C21   -51.18  30.0  3
 T88  Var_05    H21  C16  O17  C18    54.19  30.0  3
 T88  Var_06    C14  N09  C08  C07    80.16  30.0  3
 T88  Var_07    C15  C14  N09  C08  -146.19  30.0  3
 T88  Var_08    C11  C10  N09  C08    77.95  30.0  3
 T88  Var_09    C12  C11  C10  N09  -177.50  30.0  2
 T88  Var_10    C13  C12  C11  C10  -180.00  30.0  3
 T88  Var_11    H15  C13  C12  C11    59.85  30.0  3
 T88  Var_12    H28  C26  S25  N24    60.57  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
 T88  chir_01  C15  O29  C14  C16  positiv

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
 T88  plan-1  C01  0.020
 T88  plan-1  C02  0.020
 T88  plan-1  C03  0.020
 T88  plan-1  C04  0.020
 T88  plan-1  C05  0.020
 T88  plan-1  C06  0.020
 T88  plan-1  C07  0.020
 T88  plan-1  CL1  0.020
 T88  plan-1  CL2  0.020
 T88  plan-1  H1   0.020
 T88  plan-1  H2   0.020
 T88  plan-1  H3   0.020
 T88  plan-2  O17  0.020
 T88  plan-2  C18  0.020
 T88  plan-2  C19  0.020
 T88  plan-2  C20  0.020
 T88  plan-2  C21  0.020
 T88  plan-2  C22  0.020
 T88  plan-2  C23  0.020
 T88  plan-2  N24  0.020
 T88  plan-2  H23  0.020
 T88  plan-2  H24  0.020
 T88  plan-2  H25  0.020
 T88  plan-2  H26  0.020
 T88  plan-3  C21  0.020
 T88  plan-3  N24  0.020
 T88  plan-3  S25  0.020
 T88  plan-3  H27  0.020

