# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 08:21:35 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)amino}-2-hydroxypropoxy]phenyl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(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
 T97  T97  N-{4-[(2S)-3-{[2-(3,4-dichlorophenyl)ethyl](2-methylpropyl)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_T97
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
 T97  C01  C   CR6   0   0.023   6.9045   1.1105   0.1335
 T97  C02  C   CR6   0  -0.022   6.5608   2.2620   0.8319
 T97  C03  C   CR16  0  -0.199   5.3722   2.2993   1.5453
 T97  C04  C   CR16  0  -0.308   4.5371   1.1946   1.5580
 T97  C05  C   CR6   0   0.138   4.8706   0.0346   0.8643
 T97  C06  C   CR16  0  -0.272   6.0632   0.0084   0.1505
 T97  C07  C   CH2   0  -0.529   3.9442  -1.1462   0.8386
 T97  C08  C   CH2   0  -0.285   2.9494  -1.0426  -0.3178
 T97  N09  N   NT    0  -0.461   2.0801  -2.2083  -0.3870
 T97  C10  C   CH2   0  -0.263   2.7105  -3.3297  -1.0738
 T97  C11  C   CH1   0  -0.254   2.2300  -4.7027  -0.6073
 T97  C12  C   CH3   0  -0.657   2.8231  -5.7786  -1.5113
 T97  C13  C   CH3   0  -0.648   2.5959  -4.9611   0.8491
 T97  C14  C   CH2   0  -0.326   0.7613  -1.8995  -0.9144
 T97  C15  C   CH1   0   0.002  -0.0967  -1.2457   0.1739
 T97  C16  C   CH2   0  -0.183  -1.5482  -1.2537  -0.2450
 T97  O17  O   O2    0  -0.474  -2.2822  -0.4826   0.6887
 T97  C18  C   CR6   0   0.396  -3.6118  -0.3608   0.5310
 T97  C19  C   CR16  0  -0.383  -4.3415  -0.9610  -0.4923
 T97  C20  C   CR16  0  -0.258  -5.7148  -0.7661  -0.5635
 T97  C21  C   CR6   0   0.239  -6.3769   0.0025   0.3824
 T97  C22  C   CR16  0  -0.236  -5.6452   0.5940   1.4093
 T97  C23  C   CR16  0  -0.353  -4.2771   0.4221   1.4783
 T97  N24  N   NC1   0  -0.818  -7.7882   0.1641   0.3375
 T97  S25  S   S     0   1.317  -8.4250   1.5694  -0.2788
 T97  C26  C   CH3   0  -0.795  -7.9851   1.6139  -2.0010
 T97  O27  O   OS    0  -0.669  -9.8681   1.4306  -0.1693
 T97  O28  O   OS    0  -0.659  -7.7557   2.6747   0.3862
 T97  O29  O   OH1   0  -0.684   0.0551  -1.9459   1.3830
 T97  CL1  CL  CL    0  -0.101   7.5969   3.6390   0.8266
 T97  CL2  CL  CL    0  -0.101   8.3784   1.0327  -0.7569
 T97  H1   H   HCR6  0   0.287   5.1044   3.1925   2.0931
 T97  H2   H   HCR6  0   0.265   3.6148   1.2376   2.1240
 T97  H3   H   HCR6  0   0.279   6.3490  -0.8817  -0.3963
 T97  H4   H   HCH2  0   0.254   4.5263  -2.0671   0.7553
 T97  H5   H   HCH2  0   0.253   3.3858  -1.2083   1.7751
 T97  H6   H   HCH2  0   0.248   2.3408  -0.1478  -0.1675
 T97  H7   H   HCH2  0   0.230   3.4859  -0.8869  -1.2652
 T97  H9   H   HCH2  0   0.220   2.5748  -3.2400  -2.1626
 T97  H10  H   HCH2  0   0.229   3.7897  -3.2775  -0.9035
 T97  H11  H   HCH1  0   0.221   1.1391  -4.7488  -0.7036
 T97  H12  H   HCH3  0   0.215   3.9147  -5.7740  -1.4565
 T97  H13  H   HCH3  0   0.230   2.4827  -6.7721  -1.2172
 T97  H14  H   HCH3  0   0.227   2.5430  -5.6278  -2.5554
 T97  H15  H   HCH3  0   0.224   2.1871  -4.1997   1.5126
 T97  H16  H   HCH3  0   0.227   2.2182  -5.9287   1.1828
 T97  H17  H   HCH3  0   0.212   3.6810  -4.9659   0.9800
 T97  H18  H   HCH2  0   0.231   0.7986  -1.2563  -1.8046
 T97  H19  H   HCH2  0   0.246   0.2865  -2.8355  -1.2194
 T97  H20  H   HCH1  0   0.209   0.2145  -0.1964   0.2930
 T97  H21  H   HCH2  0   0.231  -1.6428  -0.8304  -1.2521
 T97  H22  H   HCH2  0   0.229  -1.9194  -2.2851  -0.2762
 T97  H23  H   HCR6  0   0.286  -3.8661  -1.5759  -1.2438
 T97  H24  H   HCR6  0   0.272  -6.2724  -1.2296  -1.3681
 T97  H25  H   HCR6  0   0.267  -6.1510   1.1786   2.1653
 T97  H26  H   HCR6  0   0.268  -3.7119   0.8818   2.2792
 T97  H27  H   HNC1  0   0.420  -8.3012  -0.6508   0.0162
 T97  H28  H   HCH3  0   0.309  -8.3942   2.5294  -2.4254
 T97  H29  H   HCH3  0   0.291  -6.9019   1.6158  -2.1003
 T97  H30  H   HCH3  0   0.295  -8.4110   0.7473  -2.5012
 T97  H31  H   HOH1  0   0.446   0.9570  -2.3045   1.3380

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
 T97  C12  C11  single    1.525  0.020  1.525
 T97  C26  S25  single    1.778  0.020  1.778
 T97  C10  C11  single    1.528  0.020  1.528
 T97  C10  N09  single    1.458  0.020  1.458
 T97  C14  N09  single    1.454  0.020  1.454
 T97  C14  C15  single    1.532  0.020  1.532
 T97  C11  C13  single    1.524  0.020  1.524
 T97  N09  C08  single    1.456  0.020  1.456
 T97  S25  O27  double    1.454  0.020  1.454
 T97  S25  O28  double    1.453  0.020  1.453
 T97  S25  N24  single    1.661  0.020  1.661
 T97  C20  C19  aromatic  1.389  0.020  1.389
 T97  C20  C21  aromatic  1.387  0.020  1.387
 T97  C19  C18  aromatic  1.393  0.020  1.393
 T97  C16  C15  single    1.511  0.020  1.511
 T97  C16  O17  single    1.416  0.020  1.416
 T97  C08  C07  single    1.529  0.020  1.529
 T97  C15  O29  single    1.405  0.020  1.405
 T97  C04  C03  aromatic  1.385  0.020  1.385
 T97  C04  C05  aromatic  1.392  0.020  1.392
 T97  N24  C21  single    1.421  0.020  1.421
 T97  C07  C05  single    1.501  0.020  1.501
 T97  C21  C22  aromatic  1.393  0.020  1.393
 T97  C03  C02  aromatic  1.387  0.020  1.387
 T97  C18  O17  single    1.344  0.020  1.344
 T97  C18  C23  aromatic  1.397  0.020  1.397
 T97  C05  C06  aromatic  1.390  0.020  1.390
 T97  C02  CL1  single    1.723  0.020  1.723
 T97  C02  C01  aromatic  1.390  0.020  1.390
 T97  C06  C01  aromatic  1.387  0.020  1.387
 T97  C01  CL2  single    1.724  0.020  1.724
 T97  C22  C23  aromatic  1.381  0.020  1.381
 T97  C03  H1   single    0.930  0.020  1.080
 T97  C04  H2   single    0.930  0.020  1.080
 T97  C06  H3   single    0.930  0.020  1.080
 T97  C07  H4   single    0.970  0.020  1.090
 T97  C07  H5   single    0.970  0.020  1.090
 T97  C08  H6   single    0.970  0.020  1.090
 T97  C08  H7   single    0.970  0.020  1.090
 T97  C10  H9   single    0.970  0.020  1.090
 T97  C10  H10  single    0.970  0.020  1.090
 T97  C11  H11  single    0.970  0.020  1.090
 T97  C12  H12  single    0.970  0.020  1.090
 T97  C12  H13  single    0.970  0.020  1.090
 T97  C12  H14  single    0.970  0.020  1.090
 T97  C13  H15  single    0.970  0.020  1.090
 T97  C13  H16  single    0.970  0.020  1.090
 T97  C13  H17  single    0.970  0.020  1.090
 T97  C14  H18  single    0.970  0.020  1.090
 T97  C14  H19  single    0.970  0.020  1.090
 T97  C15  H20  single    0.970  0.020  1.090
 T97  C16  H21  single    0.970  0.020  1.090
 T97  C16  H22  single    0.970  0.020  1.090
 T97  C19  H23  single    0.930  0.020  1.080
 T97  C20  H24  single    0.930  0.020  1.080
 T97  C22  H25  single    0.930  0.020  1.080
 T97  C23  H26  single    0.930  0.020  1.080
 T97  N24  H27  single    0.890  0.020  1.040
 T97  C26  H28  single    0.970  0.020  1.090
 T97  C26  H29  single    0.970  0.020  1.090
 T97  C26  H30  single    0.970  0.020  1.090
 T97  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
 T97  CL2  C01  C06  119.29  3.000
 T97  CL2  C01  C02  120.55  3.000
 T97  C06  C01  C02  120.15  3.000
 T97  CL1  C02  C03  119.70  3.000
 T97  CL1  C02  C01  120.78  3.000
 T97  C03  C02  C01  119.52  3.000
 T97  H1   C03  C04  120.32  3.000
 T97  H1   C03  C02  119.67  3.000
 T97  C04  C03  C02  120.01  3.000
 T97  H2   C04  C05  119.84  3.000
 T97  H2   C04  C03  119.12  3.000
 T97  C05  C04  C03  121.04  3.000
 T97  C07  C05  C06  120.39  3.000
 T97  C06  C05  C04  118.49  3.000
 T97  C07  C05  C04  121.07  3.000
 T97  H3   C06  C05  120.07  3.000
 T97  H3   C06  C01  119.14  3.000
 T97  C05  C06  C01  120.79  3.000
 T97  H5   C07  H4   106.84  3.000
 T97  H5   C07  C08  108.65  3.000
 T97  H4   C07  C08  110.25  3.000
 T97  H5   C07  C05  110.22  3.000
 T97  H4   C07  C05  109.61  3.000
 T97  C08  C07  C05  111.18  3.000
 T97  H7   C08  H6   105.92  3.000
 T97  H7   C08  N09  111.33  3.000
 T97  H6   C08  N09  109.25  3.000
 T97  H7   C08  C07  110.10  3.000
 T97  H6   C08  C07  108.29  3.000
 T97  N09  C08  C07  111.73  3.000
 T97  C14  N09  C10  112.62  3.000
 T97  C14  N09  C08  112.89  3.000
 T97  C10  N09  C08  112.33  3.000
 T97  H10  C10  H9   105.77  3.000
 T97  H10  C10  C11  107.79  3.000
 T97  H9   C10  C11  109.66  3.000
 T97  H10  C10  N09  108.45  3.000
 T97  H9   C10  N09  110.48  3.000
 T97  C11  C10  N09  114.29  3.000
 T97  H11  C11  C13  108.41  3.000
 T97  H11  C11  C12  107.78  3.000
 T97  C13  C11  C12  110.71  3.000
 T97  H11  C11  C10  108.90  3.000
 T97  C13  C11  C10  111.64  3.000
 T97  C12  C11  C10  109.31  3.000
 T97  H14  C12  H13  107.68  3.000
 T97  H14  C12  H12  107.68  3.000
 T97  H13  C12  H12  107.57  3.000
 T97  H14  C12  C11  111.70  3.000
 T97  H13  C12  C11  111.18  3.000
 T97  H12  C12  C11  110.84  3.000
 T97  H17  C13  H16  107.65  3.000
 T97  H17  C13  H15  107.62  3.000
 T97  H16  C13  H15  107.68  3.000
 T97  H17  C13  C11  110.71  3.000
 T97  H16  C13  C11  111.07  3.000
 T97  H15  C13  C11  111.93  3.000
 T97  H19  C14  H18  106.85  3.000
 T97  H19  C14  C15  108.68  3.000
 T97  H18  C14  C15  110.16  3.000
 T97  H19  C14  N09  108.27  3.000
 T97  H18  C14  N09  112.80  3.000
 T97  C15  C14  N09  109.94  3.000
 T97  H20  C15  O29  110.56  3.000
 T97  H20  C15  C16  107.86  3.000
 T97  O29  C15  C16  109.86  3.000
 T97  H20  C15  C14  108.98  3.000
 T97  O29  C15  C14  109.75  3.000
 T97  C16  C15  C14  109.81  3.000
 T97  H22  C16  H21  107.92  3.000
 T97  H22  C16  O17  110.82  3.000
 T97  H21  C16  O17  110.53  3.000
 T97  H22  C16  C15  109.76  3.000
 T97  H21  C16  C15  109.60  3.000
 T97  O17  C16  C15  108.20  3.000
 T97  C18  O17  C16  118.99  3.000
 T97  C23  C18  C19  119.34  3.000
 T97  C23  C18  O17  116.23  3.000
 T97  C19  C18  O17  124.42  3.000
 T97  H23  C19  C20  118.62  3.000
 T97  H23  C19  C18  121.70  3.000
 T97  C20  C19  C18  119.69  3.000
 T97  H24  C20  C21  119.87  3.000
 T97  H24  C20  C19  119.15  3.000
 T97  C21  C20  C19  120.99  3.000
 T97  N24  C21  C22  119.78  3.000
 T97  C22  C21  C20  119.17  3.000
 T97  N24  C21  C20  121.03  3.000
 T97  H25  C22  C23  119.73  3.000
 T97  H25  C22  C21  119.96  3.000
 T97  C23  C22  C21  120.30  3.000
 T97  H26  C23  C22  120.09  3.000
 T97  H26  C23  C18  119.40  3.000
 T97  C22  C23  C18  120.51  3.000
 T97  H27  N24  S25  111.59  3.000
 T97  H27  N24  C21  114.87  3.000
 T97  S25  N24  C21  119.24  3.000
 T97  O28  S25  O27  119.69  3.000
 T97  O28  S25  C26  108.07  3.000
 T97  O27  S25  C26  108.72  3.000
 T97  O28  S25  N24  107.28  3.000
 T97  O27  S25  N24  105.77  3.000
 T97  C26  S25  N24  106.60  3.000
 T97  H30  C26  H29  110.45  3.000
 T97  H30  C26  H28  110.09  3.000
 T97  H29  C26  H28  109.71  3.000
 T97  H30  C26  S25  109.19  3.000
 T97  H29  C26  S25  109.57  3.000
 T97  H28  C26  S25  107.80  3.000
 T97  H31  O29  C15  104.14  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
 T97  CONST_01  C04  C03  C02  C01    0.00   0.0  0
 T97  CONST_02  C04  C05  C06  C01    0.00   0.0  0
 T97  CONST_03  C05  C04  C03  C02    0.00   0.0  0
 T97  CONST_04  C05  C06  C01  C02    0.00   0.0  0
 T97  CONST_05  C06  C05  C04  C03    0.00   0.0  0
 T97  CONST_06  C06  C01  C02  C03    0.00   0.0  0
 T97  CONST_07  C21  C20  C19  C18    0.00   0.0  0
 T97  CONST_08  C21  C22  C23  C18    0.00   0.0  0
 T97  CONST_09  C22  C21  C20  C19    0.00   0.0  0
 T97  CONST_10  C22  C23  C18  C19    0.00   0.0  0
 T97  CONST_11  C23  C18  C19  C20    0.00   0.0  0
 T97  CONST_12  C23  C22  C21  C20    0.00   0.0  0
 T97  CONST_13  C07  C05  C06  C01  180.00   0.0  0
 T97  CONST_14  C07  C05  C04  C03  180.00   0.0  0
 T97  CONST_15  CL2  C01  C02  C03  180.00   0.0  0
 T97  CONST_16  CL1  C02  C03  C04  180.00   0.0  0
 T97  CONST_17  CL2  C01  C06  C05  180.00   0.0  0
 T97  CONST_18  CL1  C02  C01  C06  180.00   0.0  0
 T97  CONST_19  C20  C19  C18  O17  180.00   0.0  0
 T97  CONST_20  C22  C23  C18  O17  180.00   0.0  0
 T97  CONST_21  N24  C21  C20  C19  180.00   0.0  0
 T97  CONST_22  N24  C21  C22  C23  180.00   0.0  0
 T97  CONST_23  H1   C03  C02  C01  180.00   0.0  0
 T97  CONST_24  H2   C04  C03  C02  180.00   0.0  0
 T97  CONST_25  H3   C06  C01  C02  180.00   0.0  0
 T97  CONST_26  H24  C20  C19  C18  180.00   0.0  0
 T97  CONST_27  H25  C22  C23  C18  180.00   0.0  0
 T97  CONST_28  H26  C23  C18  C19  180.00   0.0  0
 T97  CONST_29  H23  C19  C20  C21  180.00   0.0  0
 T97  Var_01    C08  C07  C05  C04   88.43  30.0  3
 T97  Var_02    C19  C18  O17  C16    0.87  30.0  2
 T97  Var_03    N09  C08  C07  C05  177.67  30.0  2
 T97  Var_04    C26  S25  N24  C21   65.12  30.0  1
 T97  Var_05    H21  C16  O17  C18   60.93  30.0  1
 T97  Var_06    C10  N09  C08  C07  -82.12  30.0  2
 T97  Var_07    C11  C10  N09  C08  150.90  30.0  3
 T97  Var_08    C15  C14  N09  C08  -78.44  30.0  2
 T97  Var_09    C12  C11  C10  N09  172.90  30.0  3
 T97  Var_10    H12  C12  C11  C10   61.56  30.0  3
 T97  Var_11    H15  C13  C11  C10   57.61  30.0  3
 T97  Var_12    H28  C26  S25  N24  179.98  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
 T97  chir_01  C15  C14  C16  O29  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
 T97  plan-1  C01  0.020
 T97  plan-1  C02  0.020
 T97  plan-1  C03  0.020
 T97  plan-1  C04  0.020
 T97  plan-1  C05  0.020
 T97  plan-1  C06  0.020
 T97  plan-1  C07  0.020
 T97  plan-1  CL1  0.020
 T97  plan-1  CL2  0.020
 T97  plan-1  H1   0.020
 T97  plan-1  H2   0.020
 T97  plan-1  H3   0.020
 T97  plan-2  O17  0.020
 T97  plan-2  C18  0.020
 T97  plan-2  C19  0.020
 T97  plan-2  C20  0.020
 T97  plan-2  C21  0.020
 T97  plan-2  C22  0.020
 T97  plan-2  C23  0.020
 T97  plan-2  N24  0.020
 T97  plan-2  H23  0.020
 T97  plan-2  H24  0.020
 T97  plan-2  H25  0.020
 T97  plan-2  H26  0.020
 T97  plan-3  C21  0.020
 T97  plan-3  N24  0.020
 T97  plan-3  S25  0.020
 T97  plan-3  H27  0.020

