# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:00:39 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1C[C@@H](O)CCN1CCc2ccc(Nc3scc(n3)c4ccc(Cl)c(Cl)c4)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
 1V2  1V2  (2R,4S)-1-[2-(4-{[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino}phenyl)ethyl]-2-(hydroxymethyl)piperidin-4-ol  ligand  56  31  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1V2
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
 1V2  C13  C   CR16  0  -0.261  -5.9192   0.7703  -0.0926
 1V2  C14  C   CR6   0   0.028  -7.2638   1.0811  -0.2118
 1V2  CL1  CL  CL    0  -0.097  -7.7251   2.7193  -0.4813
 1V2  C15  C   CR6   0  -0.022  -8.2258   0.0839  -0.1152
 1V2  CL2  CL  CL    0  -0.095  -9.8998   0.4519  -0.2688
 1V2  C16  C   CR16  0  -0.194  -7.8272  -1.2275   0.1063
 1V2  C17  C   CR16  0  -0.330  -6.4864  -1.5363   0.2278
 1V2  C12  C   CR6   0   0.054  -5.5111  -0.5426   0.1285
 1V2  C11  C   CR5   0   0.391  -4.0814  -0.8481   0.2514
 1V2  N3   N   N     0  -0.469  -3.1738   0.1717   0.1358
 1V2  C10  C   CR15  0  -0.595  -3.5470  -2.0787   0.4660
 1V2  S1   S   S2    0   0.199  -1.8287  -1.9758   0.5373
 1V2  C9   C   CR5   0   0.284  -1.9577  -0.2581   0.2651
 1V2  N1   N   NH1   0  -0.744  -0.8877   0.5715   0.2392
 1V2  C1   C   CR6   0   0.319   0.4603   0.2227   0.3795
 1V2  C3   C   CR16  0  -0.293   1.0135  -0.8751  -0.2749
 1V2  C5   C   CR16  0  -0.304   2.3561  -1.1805  -0.1023
 1V2  C2   C   CR16  0  -0.301   1.2831   1.0242   1.1695
 1V2  C4   C   CR16  0  -0.298   2.6269   0.7225   1.3072
 1V2  C6   C   CR6   0   0.121   3.1874  -0.3928   0.6874
 1V2  C7   C   CH2   0  -0.537   4.6534  -0.6961   0.8162
 1V2  C8   C   CH2   0  -0.256   5.4483   0.0367  -0.2693
 1V2  N2   N   NT    0  -0.426   6.8874  -0.0509  -0.0965
 1V2  C22  C   CH2   0  -0.300   7.3587  -1.4210  -0.2298
 1V2  C21  C   CH2   0  -0.468   8.8308  -1.5505   0.1233
 1V2  C20  C   CH1   0   0.065   9.6683  -0.6387  -0.7555
 1V2  O2   O   OH1   0  -0.675  11.0325  -0.6235  -0.3876
 1V2  C19  C   CH2   0  -0.446   9.1284   0.7734  -0.6499
 1V2  C18  C   CH1   0  -0.073   7.6384   0.8290  -0.9925
 1V2  C23  C   CH2   0  -0.199   7.1599   2.2734  -0.9871
 1V2  O1   O   OH1   0  -0.669   7.1895   2.7887   0.3230
 1V2  H1   H   HCR6  0   0.283  -5.1827   1.5575  -0.1715
 1V2  H2   H   HCR6  0   0.292  -8.5721  -2.0073   0.1824
 1V2  H3   H   HCR6  0   0.266  -6.2095  -2.5672   0.4019
 1V2  H4   H   HCR5  0   0.304  -4.0396  -3.0322   0.5690
 1V2  H5   H   HNH1  0   0.414  -1.1205   1.5494   0.3360
 1V2  H6   H   HCR6  0   0.276   0.4181  -1.4814  -0.9450
 1V2  H7   H   HCR6  0   0.253   2.7629  -2.0461  -0.6116
 1V2  H8   H   HCR6  0   0.269   0.8663   1.8834   1.6805
 1V2  H9   H   HCR6  0   0.253   3.2491   1.3608   1.9235
 1V2  H10  H   HCH2  0   0.243   5.0216  -0.3769   1.7946
 1V2  H11  H   HCH2  0   0.250   4.7999  -1.7754   0.7559
 1V2  H12  H   HCH2  0   0.191   5.1241  -0.3291  -1.2596
 1V2  H13  H   HCH2  0   0.247   5.1507   1.0836  -0.2152
 1V2  H15  H   HCH2  0   0.246   6.7897  -2.0693   0.4359
 1V2  H16  H   HCH2  0   0.188   7.1881  -1.8012  -1.2537
 1V2  H17  H   HCH2  0   0.220   8.9784  -1.2782   1.1731
 1V2  H18  H   HCH2  0   0.233   9.1369  -2.5943   0.0068
 1V2  H19  H   HCH1  0   0.185   9.5584  -0.9719  -1.8001
 1V2  H20  H   HOH1  0   0.446  11.3724  -1.5202  -0.4665
 1V2  H21  H   HCH2  0   0.224   9.2827   1.1455   0.3670
 1V2  H22  H   HCH2  0   0.231   9.6720   1.4343  -1.3307
 1V2  H23  H   HCH1  0   0.196   7.5234   0.4934  -2.0420
 1V2  H24  H   HCH2  0   0.214   7.8273   2.8279  -1.6601
 1V2  H25  H   HCH2  0   0.212   6.1583   2.3491  -1.4269
 1V2  H26  H   HOH1  0   0.454   6.9596   3.7207   0.2799

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
 1V2  O2   C20  single    1.413  0.020  1.413
 1V2  C20  C21  single    1.518  0.020  1.518
 1V2  C20  C19  single    1.515  0.020  1.515
 1V2  C21  C22  single    1.519  0.020  1.519
 1V2  C19  C18  single    1.530  0.020  1.530
 1V2  C22  N2   single    1.455  0.020  1.455
 1V2  C18  N2   single    1.463  0.020  1.463
 1V2  C18  C23  single    1.522  0.020  1.522
 1V2  N2   C8   single    1.452  0.020  1.452
 1V2  O1   C23  single    1.408  0.020  1.408
 1V2  C8   C7   single    1.532  0.020  1.532
 1V2  C7   C6   single    1.503  0.020  1.503
 1V2  C6   C5   aromatic  1.391  0.020  1.391
 1V2  C6   C4   aromatic  1.394  0.020  1.394
 1V2  C5   C3   aromatic  1.388  0.020  1.388
 1V2  C4   C2   aromatic  1.384  0.020  1.384
 1V2  C3   C1   aromatic  1.393  0.020  1.393
 1V2  C2   C1   aromatic  1.394  0.020  1.394
 1V2  C1   N1   single    1.399  0.020  1.399
 1V2  N1   C9   single    1.354  0.020  1.354
 1V2  C9   N3   aromatic  1.296  0.020  1.296
 1V2  C9   S1   aromatic  1.744  0.020  1.744
 1V2  N3   C11  aromatic  1.370  0.020  1.370
 1V2  CL1  C14  single    1.723  0.020  1.723
 1V2  C13  C14  aromatic  1.385  0.020  1.385
 1V2  C13  C12  aromatic  1.393  0.020  1.393
 1V2  S1   C10  aromatic  1.723  0.020  1.723
 1V2  C11  C12  single    1.467  0.020  1.467
 1V2  C11  C10  aromatic  1.359  0.020  1.359
 1V2  C14  C15  aromatic  1.389  0.020  1.389
 1V2  C12  C17  aromatic  1.396  0.020  1.396
 1V2  C15  CL2  single    1.721  0.020  1.721
 1V2  C15  C16  aromatic  1.388  0.020  1.388
 1V2  C17  C16  aromatic  1.381  0.020  1.381
 1V2  C13  H1   single    0.930  0.020  1.080
 1V2  C16  H2   single    0.930  0.020  1.080
 1V2  C17  H3   single    0.930  0.020  1.080
 1V2  C10  H4   single    0.930  0.020  1.080
 1V2  N1   H5   single    0.860  0.020  1.020
 1V2  C3   H6   single    0.930  0.020  1.080
 1V2  C5   H7   single    0.930  0.020  1.080
 1V2  C2   H8   single    0.930  0.020  1.080
 1V2  C4   H9   single    0.930  0.020  1.080
 1V2  C7   H10  single    0.970  0.020  1.090
 1V2  C7   H11  single    0.970  0.020  1.090
 1V2  C8   H12  single    0.970  0.020  1.090
 1V2  C8   H13  single    0.970  0.020  1.090
 1V2  C22  H15  single    0.970  0.020  1.090
 1V2  C22  H16  single    0.970  0.020  1.090
 1V2  C21  H17  single    0.970  0.020  1.090
 1V2  C21  H18  single    0.970  0.020  1.090
 1V2  C20  H19  single    0.970  0.020  1.090
 1V2  O2   H20  single    0.850  0.020  0.980
 1V2  C19  H21  single    0.970  0.020  1.090
 1V2  C19  H22  single    0.970  0.020  1.090
 1V2  C18  H23  single    0.970  0.020  1.090
 1V2  C23  H24  single    0.970  0.020  1.090
 1V2  C23  H25  single    0.970  0.020  1.090
 1V2  O1   H26  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
 1V2  H1   C13  C12  119.90  3.000
 1V2  H1   C13  C14  119.45  3.000
 1V2  C12  C13  C14  120.65  3.000
 1V2  C15  C14  CL1  120.53  3.000
 1V2  C15  C14  C13  120.35  3.000
 1V2  CL1  C14  C13  119.12  3.000
 1V2  C16  C15  CL2  119.70  3.000
 1V2  C16  C15  C14  119.36  3.000
 1V2  CL2  C15  C14  120.93  3.000
 1V2  H2   C16  C17  120.09  3.000
 1V2  H2   C16  C15  119.65  3.000
 1V2  C17  C16  C15  120.26  3.000
 1V2  H3   C17  C12  120.74  3.000
 1V2  H3   C17  C16  118.41  3.000
 1V2  C12  C17  C16  120.85  3.000
 1V2  C11  C12  C17  121.78  3.000
 1V2  C17  C12  C13  118.54  3.000
 1V2  C11  C12  C13  119.68  3.000
 1V2  C10  C11  N3   115.27  3.000
 1V2  C10  C11  C12  125.81  3.000
 1V2  N3   C11  C12  118.92  3.000
 1V2  C9   N3   C11  111.49  3.000
 1V2  H4   C10  S1   120.31  3.000
 1V2  H4   C10  C11  129.52  3.000
 1V2  S1   C10  C11  110.17  3.000
 1V2  C9   S1   C10   88.77  3.000
 1V2  N1   C9   S1   123.23  3.000
 1V2  S1   C9   N3   114.30  3.000
 1V2  N1   C9   N3   122.43  3.000
 1V2  H5   N1   C1   116.99  3.000
 1V2  H5   N1   C9   114.16  3.000
 1V2  C1   N1   C9   127.33  3.000
 1V2  C2   C1   C3   119.01  3.000
 1V2  C2   C1   N1   118.82  3.000
 1V2  C3   C1   N1   122.14  3.000
 1V2  H6   C3   C5   119.08  3.000
 1V2  H6   C3   C1   120.94  3.000
 1V2  C5   C3   C1   119.96  3.000
 1V2  H7   C5   C6   119.66  3.000
 1V2  H7   C5   C3   118.72  3.000
 1V2  C6   C5   C3   121.62  3.000
 1V2  H8   C2   C4   119.98  3.000
 1V2  H8   C2   C1   119.75  3.000
 1V2  C4   C2   C1   120.27  3.000
 1V2  H9   C4   C6   119.57  3.000
 1V2  H9   C4   C2   119.05  3.000
 1V2  C6   C4   C2   121.38  3.000
 1V2  C7   C6   C4   121.05  3.000
 1V2  C4   C6   C5   117.73  3.000
 1V2  C7   C6   C5   121.16  3.000
 1V2  H11  C7   H10  107.04  3.000
 1V2  H11  C7   C8   111.37  3.000
 1V2  H10  C7   C8   108.65  3.000
 1V2  H11  C7   C6   109.03  3.000
 1V2  H10  C7   C6   110.27  3.000
 1V2  C8   C7   C6   110.43  3.000
 1V2  H13  C8   H12  106.41  3.000
 1V2  H13  C8   N2   108.83  3.000
 1V2  H12  C8   N2   112.19  3.000
 1V2  H13  C8   C7   106.42  3.000
 1V2  H12  C8   C7   108.94  3.000
 1V2  N2   C8   C7   113.65  3.000
 1V2  C18  N2   C22  110.11  3.000
 1V2  C18  N2   C8   113.55  3.000
 1V2  C22  N2   C8   111.53  3.000
 1V2  H16  C22  H15  106.30  3.000
 1V2  H16  C22  C21  109.60  3.000
 1V2  H15  C22  C21  108.26  3.000
 1V2  H16  C22  N2   111.01  3.000
 1V2  H15  C22  N2   109.58  3.000
 1V2  C21  C22  N2   111.89  3.000
 1V2  H18  C21  H17  107.57  3.000
 1V2  H18  C21  C20  110.92  3.000
 1V2  H17  C21  C20  109.35  3.000
 1V2  H18  C21  C22  109.13  3.000
 1V2  H17  C21  C22  109.41  3.000
 1V2  C20  C21  C22  110.41  3.000
 1V2  H19  C20  C19  108.20  3.000
 1V2  H19  C20  O2   110.26  3.000
 1V2  C19  C20  O2   108.41  3.000
 1V2  H19  C20  C21  108.19  3.000
 1V2  C19  C20  C21  108.83  3.000
 1V2  O2   C20  C21  112.85  3.000
 1V2  H20  O2   C20  108.04  3.000
 1V2  H22  C19  H21  107.65  3.000
 1V2  H22  C19  C18  108.83  3.000
 1V2  H21  C19  C18  109.47  3.000
 1V2  H22  C19  C20  110.04  3.000
 1V2  H21  C19  C20  109.36  3.000
 1V2  C18  C19  C20  111.42  3.000
 1V2  H23  C18  C23  104.97  3.000
 1V2  H23  C18  C19  107.59  3.000
 1V2  C23  C18  C19  109.87  3.000
 1V2  H23  C18  N2   110.16  3.000
 1V2  C23  C18  N2   114.03  3.000
 1V2  C19  C18  N2   109.94  3.000
 1V2  H25  C23  H24  105.93  3.000
 1V2  H25  C23  O1   111.53  3.000
 1V2  H24  C23  O1   111.88  3.000
 1V2  H25  C23  C18  110.57  3.000
 1V2  H24  C23  C18  106.63  3.000
 1V2  O1   C23  C18  110.12  3.000
 1V2  H26  O1   C23  107.95  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
 1V2  CONST_01  C16  C15  C14  C13    0.00   0.0  0
 1V2  CONST_02  N3   C11  C12  C13    0.00   0.0  0
 1V2  CONST_03  C10  C11  C12  C13  180.00   0.0  0
 1V2  CONST_04  C16  C17  C12  C13    0.00   0.0  0
 1V2  CONST_05  C11  C12  C13  C14  180.00   0.0  0
 1V2  CONST_06  C17  C12  C13  C14    0.00   0.0  0
 1V2  CONST_07  C17  C16  C15  C14    0.00   0.0  0
 1V2  CONST_08  C12  C13  C14  C15    0.00   0.0  0
 1V2  CONST_09  C12  C17  C16  C15    0.00   0.0  0
 1V2  CONST_10  C11  C12  C17  C16  180.00   0.0  0
 1V2  CONST_11  N3   C11  C12  C17  180.00   0.0  0
 1V2  CONST_12  C10  C11  C12  C17    0.00   0.0  0
 1V2  CONST_13  C9   N3   C11  C12  180.00   0.0  0
 1V2  CONST_14  S1   C10  C11  C12  180.00   0.0  0
 1V2  CONST_15  S1   C9   N3   C11    0.00   0.0  0
 1V2  CONST_16  C9   S1   C10  C11    0.00   0.0  0
 1V2  CONST_17  C10  S1   C9   N3     0.00   0.0  0
 1V2  CONST_18  S1   C10  C11  N3     0.00   0.0  0
 1V2  CONST_19  C9   N3   C11  C10    0.00   0.0  0
 1V2  CONST_20  C6   C5   C3   C1     0.00   0.0  0
 1V2  CONST_21  C6   C4   C2   C1     0.00   0.0  0
 1V2  CONST_22  C4   C6   C5   C3     0.00   0.0  0
 1V2  CONST_23  C4   C2   C1   C3     0.00   0.0  0
 1V2  CONST_24  C2   C4   C6   C5     0.00   0.0  0
 1V2  CONST_25  C2   C1   C3   C5     0.00   0.0  0
 1V2  CONST_26  CL2  C15  C14  C13  180.00   0.0  0
 1V2  CONST_27  C12  C13  C14  CL1  180.00   0.0  0
 1V2  CONST_28  C16  C15  C14  CL1  180.00   0.0  0
 1V2  CONST_29  C17  C16  C15  CL2  180.00   0.0  0
 1V2  CONST_30  N1   C9   N3   C11  180.00   0.0  0
 1V2  CONST_31  N1   C9   S1   C10  180.00   0.0  0
 1V2  CONST_32  C5   C3   C1   N1   180.00   0.0  0
 1V2  CONST_33  C4   C2   C1   N1   180.00   0.0  0
 1V2  CONST_34  C7   C6   C5   C3   180.00   0.0  0
 1V2  CONST_35  C7   C6   C4   C2   180.00   0.0  0
 1V2  CONST_36  H3   C17  C12  C13  180.00   0.0  0
 1V2  CONST_37  H2   C16  C15  C14  180.00   0.0  0
 1V2  CONST_38  H1   C13  C14  C15  180.00   0.0  0
 1V2  CONST_39  H4   C10  C11  C12    0.00   0.0  0
 1V2  CONST_40  H7   C5   C3   C1   180.00   0.0  0
 1V2  CONST_41  H9   C4   C2   C1   180.00   0.0  0
 1V2  CONST_42  H8   C2   C1   C3   180.00   0.0  0
 1V2  CONST_43  H6   C3   C1   C2   180.00   0.0  0
 1V2  Var_01    C20  C21  C22  N2   -57.77  30.0  1
 1V2  Var_02    C18  N2   C22  C21   60.28  30.0  1
 1V2  Var_03    C1   N1   C9   N3   179.40  30.0  2
 1V2  Var_04    C3   C1   N1   C9    44.20  30.0  2
 1V2  Var_05    C8   C7   C6   C5    89.87  30.0  2
 1V2  Var_06    N2   C8   C7   C6   171.65  30.0  1
 1V2  Var_07    C22  N2   C8   C7    64.67  30.0  2

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
 1V2  chir_01  C20  O2  C21  C19  negativ
 1V2  chir_02  C18  N2  C23  C19  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
 1V2  plan-1  C12  0.020
 1V2  plan-1  C11  0.020
 1V2  plan-1  N3   0.020
 1V2  plan-1  C10  0.020
 1V2  plan-1  S1   0.020
 1V2  plan-1  C9   0.020
 1V2  plan-1  N1   0.020
 1V2  plan-1  H4   0.020
 1V2  plan-2  C13  0.020
 1V2  plan-2  C14  0.020
 1V2  plan-2  CL1  0.020
 1V2  plan-2  C15  0.020
 1V2  plan-2  CL2  0.020
 1V2  plan-2  C16  0.020
 1V2  plan-2  C17  0.020
 1V2  plan-2  C12  0.020
 1V2  plan-2  C11  0.020
 1V2  plan-2  H1   0.020
 1V2  plan-2  H2   0.020
 1V2  plan-2  H3   0.020
 1V2  plan-3  N1   0.020
 1V2  plan-3  C1   0.020
 1V2  plan-3  C3   0.020
 1V2  plan-3  C5   0.020
 1V2  plan-3  C2   0.020
 1V2  plan-3  C4   0.020
 1V2  plan-3  C6   0.020
 1V2  plan-3  C7   0.020
 1V2  plan-3  H6   0.020
 1V2  plan-3  H7   0.020
 1V2  plan-3  H8   0.020
 1V2  plan-3  H9   0.020

