# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 04:45:05 2021
#   Inital geometry file: a 131 line input string
#   Ligand name: N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
#
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
 Z7H  Z7H  N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide  ligand  52  30  .  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_Z7H
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
 Z7H  C3   C   CR6   0   0.052  61.0594  34.7821  12.9340
 Z7H  C4   C   CR16  0  -0.180  60.5822  35.0941  11.6668
 Z7H  C5   C   CR16  0  -0.092  60.3640  35.2970  14.0221
 Z7H  C6   C   CH2   0  -0.701  62.2793  33.9398  13.1358
 Z7H  C7   C   CR16  0  -0.323  59.4533  35.8877  11.5462
 Z7H  N8   N   N     0  -0.402  59.2830  36.0601  13.9203
 Z7H  C9   C   C     0   0.569  63.5625  34.7322  12.9503
 Z7H  C10  C   CR16  0  -0.070  58.8405  36.3479  12.7024
 Z7H  O11  O   O     0  -0.446  63.6106  35.7621  12.3100
 Z7H  C12  C   CR6   0   0.068  72.3869  37.6053  15.5321
 Z7H  C13  C   CR6   0   0.324  71.5631  38.1872  16.5101
 Z7H  C14  C   CR16  0  -0.380  70.2064  37.8856  16.5400
 Z7H  C15  C   CR16  0  -0.332  69.6470  37.0075  15.6183
 Z7H  C16  C   CR6   0   0.374  70.4571  36.4329  14.6587
 Z7H  C17  C   CR16  0  -0.378  71.8115  36.7325  14.6206
 Z7H  C19  C   CR6   0   0.419  68.6881  35.2465  13.6758
 Z7H  C20  C   CR6   0  -0.105  67.7853  36.0060  12.9449
 Z7H  C21  C   CR16  0  -0.293  66.4402  35.6861  12.8651
 Z7H  C22  C   CR6   0   0.389  65.9685  34.5676  13.5516
 Z7H  C23  C   CR16  0  -0.325  66.8597  33.7944  14.2984
 Z7H  C24  C   CR6   0  -0.111  68.1941  34.1412  14.3590
 Z7H  CL1  CL  CL    0  -0.080  69.2849  33.1945  15.2951
 Z7H  C26  C   CH3   0  -0.645  74.2860  38.4171  14.0906
 Z7H  C27  C   CH3   0  -0.640  74.6806  36.6467  15.8366
 Z7H  O28  O   O2    0  -0.472  72.1568  39.0266  17.3879
 Z7H  C29  C   CH3   0  -0.434  71.3639  39.6443  18.3784
 Z7H  N30  N   NH1   0  -0.756  64.6395  34.1527  13.5458
 Z7H  H1   H   HCR6  0   0.270  61.0787  34.7118  10.7835
 Z7H  H2   H   HCR6  0   0.259  60.7021  35.0734  15.0298
 Z7H  H3   H   HCH2  0   0.295  62.2633  33.4708  14.1221
 Z7H  H4   H   HCH2  0   0.316  62.3005  33.1206  12.4098
 Z7H  H5   H   HCR6  0   0.272  59.0507  36.1439  10.5759
 Z7H  H6   H   HCR6  0   0.264  57.9548  36.9704  12.6413
 Z7H  H7   H   HCR6  0   0.283  69.5523  38.3240  17.2810
 Z7H  H8   H   HCR6  0   0.279  68.5873  36.7963  15.6764
 Z7H  H9   H   HCR6  0   0.262  72.4280  36.2671  13.8600
 Z7H  H10  H   HCR6  0   0.312  65.7824  36.3056  12.2797
 Z7H  H11  H   HCR6  0   0.304  66.5085  32.9244  14.8380
 Z7H  H12  H   HCH1  0   0.249  74.1077  38.6671  16.1938
 Z7H  H13  H   HCH3  0   0.232  75.3400  38.6990  14.0965
 Z7H  H14  H   HCH3  0   0.218  74.1558  37.6635  13.3120
 Z7H  H15  H   HCH3  0   0.232  73.7064  39.2960  13.8063
 Z7H  H16  H   HCH3  0   0.231  74.4087  36.2724  16.8243
 Z7H  H17  H   HCH3  0   0.219  74.5191  35.8411  15.1172
 Z7H  H18  H   HCH3  0   0.229  75.7483  36.8725  15.8454
 Z7H  H19  H   HCH3  0   0.259  72.0328  40.2699  18.9641
 Z7H  H20  H   HCH3  0   0.225  70.5831  40.2752  17.9445
 Z7H  H21  H   HCH3  0   0.225  70.8950  38.9145  19.0445
 Z7H  H22  H   HNH1  0   0.428  64.4575  33.3046  14.0617
 Z7H  CL2  CL  CL    0  -0.080  68.3737  37.3919  12.1078
 Z7H  O18  O   O2    0  -0.492  70.0054  35.5513  13.7028
 Z7H  C25  C   CH1   0  -0.320  73.8721  37.8911  15.4649

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
 Z7H  C4   C7   aromatic  1.385  0.020  1.385
 Z7H  C4   C3   aromatic  1.390  0.020  1.390
 Z7H  C7   C10  aromatic  1.387  0.020  1.387
 Z7H  CL2  C20  single    1.723  0.020  1.723
 Z7H  O11  C9   double    1.214  0.020  1.214
 Z7H  C6   C3   single    1.496  0.020  1.496
 Z7H  C6   C9   single    1.519  0.020  1.519
 Z7H  C3   C5   aromatic  1.390  0.020  1.390
 Z7H  C10  N8   aromatic  1.327  0.020  1.327
 Z7H  C21  C20  aromatic  1.385  0.020  1.385
 Z7H  C21  C22  aromatic  1.395  0.020  1.395
 Z7H  C9   N30  single    1.360  0.020  1.360
 Z7H  C20  C19  aromatic  1.388  0.020  1.388
 Z7H  N30  C22  single    1.392  0.020  1.392
 Z7H  C22  C23  aromatic  1.396  0.020  1.396
 Z7H  C26  C25  single    1.529  0.020  1.529
 Z7H  C19  O18  single    1.352  0.020  1.352
 Z7H  C19  C24  aromatic  1.390  0.020  1.390
 Z7H  C5   N8   aromatic  1.327  0.020  1.327
 Z7H  O18  C16  single    1.377  0.020  1.377
 Z7H  C23  C24  aromatic  1.380  0.020  1.380
 Z7H  C24  CL1  single    1.721  0.020  1.721
 Z7H  C17  C16  aromatic  1.388  0.020  1.388
 Z7H  C17  C12  aromatic  1.387  0.020  1.387
 Z7H  C16  C15  aromatic  1.381  0.020  1.381
 Z7H  C25  C12  single    1.514  0.020  1.514
 Z7H  C25  C27  single    1.530  0.020  1.530
 Z7H  C12  C13  aromatic  1.405  0.020  1.405
 Z7H  C15  C14  aromatic  1.390  0.020  1.390
 Z7H  C13  C14  aromatic  1.390  0.020  1.390
 Z7H  C13  O28  single    1.352  0.020  1.352
 Z7H  O28  C29  single    1.411  0.020  1.411
 Z7H  C4   H1   single    0.930  0.020  1.080
 Z7H  C5   H2   single    0.930  0.020  1.080
 Z7H  C6   H3   single    0.970  0.020  1.090
 Z7H  C6   H4   single    0.970  0.020  1.090
 Z7H  C7   H5   single    0.930  0.020  1.080
 Z7H  C10  H6   single    0.930  0.020  1.080
 Z7H  C14  H7   single    0.930  0.020  1.080
 Z7H  C15  H8   single    0.930  0.020  1.080
 Z7H  C17  H9   single    0.930  0.020  1.080
 Z7H  C21  H10  single    0.930  0.020  1.080
 Z7H  C23  H11  single    0.930  0.020  1.080
 Z7H  C25  H12  single    0.970  0.020  1.090
 Z7H  C26  H13  single    0.970  0.020  1.090
 Z7H  C26  H14  single    0.970  0.020  1.090
 Z7H  C26  H15  single    0.970  0.020  1.090
 Z7H  C27  H16  single    0.970  0.020  1.090
 Z7H  C27  H17  single    0.970  0.020  1.090
 Z7H  C27  H18  single    0.970  0.020  1.090
 Z7H  C29  H19  single    0.970  0.020  1.090
 Z7H  C29  H20  single    0.970  0.020  1.090
 Z7H  C29  H21  single    0.970  0.020  1.090
 Z7H  N30  H22  single    0.860  0.020  1.020

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
 Z7H  C6   C3   C5   120.72  3.000
 Z7H  C5   C3   C4   117.31  3.000
 Z7H  C6   C3   C4   121.97  3.000
 Z7H  H1   C4   C7   120.32  3.000
 Z7H  H1   C4   C3   120.47  3.000
 Z7H  C7   C4   C3   119.20  3.000
 Z7H  H2   C5   N8   116.31  3.000
 Z7H  H2   C5   C3   119.61  3.000
 Z7H  N8   C5   C3   124.08  3.000
 Z7H  H4   C6   H3   106.13  3.000
 Z7H  H4   C6   C9   107.03  3.000
 Z7H  H3   C6   C9   110.27  3.000
 Z7H  H4   C6   C3   110.34  3.000
 Z7H  H3   C6   C3   110.59  3.000
 Z7H  C9   C6   C3   112.24  3.000
 Z7H  H5   C7   C10  120.32  3.000
 Z7H  H5   C7   C4   121.15  3.000
 Z7H  C10  C7   C4   118.53  3.000
 Z7H  C10  N8   C5   117.82  3.000
 Z7H  N30  C9   O11  124.13  3.000
 Z7H  N30  C9   C6   113.15  3.000
 Z7H  O11  C9   C6   122.71  3.000
 Z7H  H6   C10  N8   116.65  3.000
 Z7H  H6   C10  C7   120.29  3.000
 Z7H  N8   C10  C7   123.06  3.000
 Z7H  C25  C12  C17  119.78  3.000
 Z7H  C25  C12  C13  121.87  3.000
 Z7H  C17  C12  C13  118.35  3.000
 Z7H  O28  C13  C14  123.33  3.000
 Z7H  O28  C13  C12  116.84  3.000
 Z7H  C14  C13  C12  119.83  3.000
 Z7H  H7   C14  C15  117.84  3.000
 Z7H  H7   C14  C13  121.14  3.000
 Z7H  C15  C14  C13  121.02  3.000
 Z7H  H8   C15  C16  122.04  3.000
 Z7H  H8   C15  C14  118.79  3.000
 Z7H  C16  C15  C14  119.17  3.000
 Z7H  O18  C16  C17  116.07  3.000
 Z7H  C17  C16  C15  120.12  3.000
 Z7H  O18  C16  C15  123.82  3.000
 Z7H  H9   C17  C16  118.80  3.000
 Z7H  H9   C17  C12  119.69  3.000
 Z7H  C16  C17  C12  121.52  3.000
 Z7H  C24  C19  C20  117.56  3.000
 Z7H  C24  C19  O18  121.03  3.000
 Z7H  C20  C19  O18  121.39  3.000
 Z7H  CL2  C20  C21  119.31  3.000
 Z7H  C21  C20  C19  122.40  3.000
 Z7H  CL2  C20  C19  118.29  3.000
 Z7H  H10  C21  C22  121.50  3.000
 Z7H  H10  C21  C20  119.46  3.000
 Z7H  C22  C21  C20  119.04  3.000
 Z7H  N30  C22  C23  116.52  3.000
 Z7H  C23  C22  C21  119.44  3.000
 Z7H  N30  C22  C21  124.04  3.000
 Z7H  H11  C23  C24  119.59  3.000
 Z7H  H11  C23  C22  120.31  3.000
 Z7H  C24  C23  C22  120.09  3.000
 Z7H  CL1  C24  C23  119.90  3.000
 Z7H  CL1  C24  C19  118.65  3.000
 Z7H  C23  C24  C19  121.46  3.000
 Z7H  H15  C26  H14  107.88  3.000
 Z7H  H15  C26  H13  107.85  3.000
 Z7H  H14  C26  H13  107.31  3.000
 Z7H  H15  C26  C25  111.58  3.000
 Z7H  H14  C26  C25  111.81  3.000
 Z7H  H13  C26  C25  110.22  3.000
 Z7H  H18  C27  H17  107.62  3.000
 Z7H  H18  C27  H16  107.91  3.000
 Z7H  H17  C27  H16  107.85  3.000
 Z7H  H18  C27  C25  110.53  3.000
 Z7H  H17  C27  C25  111.22  3.000
 Z7H  H16  C27  C25  111.56  3.000
 Z7H  C29  O28  C13  118.73  3.000
 Z7H  H21  C29  H20  108.70  3.000
 Z7H  H21  C29  H19  108.64  3.000
 Z7H  H20  C29  H19  108.72  3.000
 Z7H  H21  C29  O28  112.11  3.000
 Z7H  H20  C29  O28  112.04  3.000
 Z7H  H19  C29  O28  106.52  3.000
 Z7H  H22  N30  C22  114.86  3.000
 Z7H  H22  N30  C9   116.04  3.000
 Z7H  C22  N30  C9   129.10  3.000
 Z7H  C19  O18  C16  118.54  3.000
 Z7H  H12  C25  C27  107.60  3.000
 Z7H  H12  C25  C26  107.32  3.000
 Z7H  C27  C25  C26  110.81  3.000
 Z7H  H12  C25  C12  108.46  3.000
 Z7H  C27  C25  C12  110.74  3.000
 Z7H  C26  C25  C12  111.75  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
 Z7H  CONST_01  C10  C7   C4   C3      0.00   0.0  0
 Z7H  CONST_02  C10  N8   C5   C3      0.00   0.0  0
 Z7H  CONST_03  N8   C10  C7   C4      0.00   0.0  0
 Z7H  CONST_04  N8   C5   C3   C4      0.00   0.0  0
 Z7H  CONST_05  C7   C4   C3   C5      0.00   0.0  0
 Z7H  CONST_06  C7   C10  N8   C5      0.00   0.0  0
 Z7H  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 Z7H  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 Z7H  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 Z7H  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 Z7H  CONST_11  C17  C16  C15  C14     0.00   0.0  0
 Z7H  CONST_12  C17  C12  C13  C14     0.00   0.0  0
 Z7H  CONST_13  C22  C21  C20  C19     0.00   0.0  0
 Z7H  CONST_14  C22  C23  C24  C19     0.00   0.0  0
 Z7H  CONST_15  C23  C22  C21  C20     0.00   0.0  0
 Z7H  CONST_16  C23  C24  C19  C20     0.00   0.0  0
 Z7H  CONST_17  C24  C19  C20  C21     0.00   0.0  0
 Z7H  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 Z7H  CONST_19  C7   C4   C3   C6    180.00   0.0  0
 Z7H  CONST_20  N8   C5   C3   C6    180.00   0.0  0
 Z7H  CONST_21  O18  C16  C17  C12   180.00   0.0  0
 Z7H  CONST_22  O18  C16  C15  C14   180.00   0.0  0
 Z7H  CONST_23  C25  C12  C13  C14   180.00   0.0  0
 Z7H  CONST_24  O28  C13  C14  C15   180.00   0.0  0
 Z7H  CONST_25  C25  C12  C17  C16   180.00   0.0  0
 Z7H  CONST_26  O28  C13  C12  C17   180.00   0.0  0
 Z7H  CONST_27  C21  C20  C19  O18   180.00   0.0  0
 Z7H  CONST_28  C23  C24  C19  O18   180.00   0.0  0
 Z7H  CONST_29  N30  C22  C21  C20   180.00   0.0  0
 Z7H  CONST_30  CL1  C24  C19  C20   180.00   0.0  0
 Z7H  CONST_31  CL2  C20  C21  C22   180.00   0.0  0
 Z7H  CONST_32  CL1  C24  C23  C22   180.00   0.0  0
 Z7H  CONST_33  CL2  C20  C19  C24   180.00   0.0  0
 Z7H  CONST_34  N30  C22  C23  C24   180.00   0.0  0
 Z7H  CONST_35  H5   C7   C4   C3    180.00   0.0  0
 Z7H  CONST_36  H6   C10  C7   C4    180.00   0.0  0
 Z7H  CONST_37  H2   C5   C3   C4    180.00   0.0  0
 Z7H  CONST_38  H1   C4   C3   C5    180.00   0.0  0
 Z7H  CONST_39  H7   C14  C13  C12   180.00   0.0  0
 Z7H  CONST_40  H9   C17  C12  C13   180.00   0.0  0
 Z7H  CONST_41  H8   C15  C14  C13   180.00   0.0  0
 Z7H  CONST_42  H10  C21  C20  C19   180.00   0.0  0
 Z7H  CONST_43  H11  C23  C24  C19   180.00   0.0  0
 Z7H  CONST_44  C21  C22  N30  C9      0.00   0.0  0
 Z7H  CONST_45  C23  C22  N30  C9    180.00   0.0  0
 Z7H  CONST_46  H22  N30  C22  C21   180.00   0.0  0
 Z7H  CONST_47  C22  N30  C9   C6    180.00   0.0  0
 Z7H  CONST_48  C22  N30  C9   O11     0.00   0.0  0
 Z7H  Var_01    C20  C19  O18  C16    88.45  30.0  2
 Z7H  Var_02    C9   C6   C3   C4     79.82  30.0  2
 Z7H  Var_03    C26  C25  C12  C13  -124.47  30.0  2
 Z7H  Var_04    O11  C9   C6   C3    -22.18  30.0  3
 Z7H  Var_05    H13  C26  C25  C12   174.92  30.0  3
 Z7H  Var_06    H16  C27  C25  C12   -56.53  30.0  3
 Z7H  Var_07    H19  C29  O28  C13  -179.83  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
 Z7H  plan-1  C3   0.020
 Z7H  plan-1  C4   0.020
 Z7H  plan-1  C5   0.020
 Z7H  plan-1  C6   0.020
 Z7H  plan-1  C7   0.020
 Z7H  plan-1  N8   0.020
 Z7H  plan-1  C10  0.020
 Z7H  plan-1  H1   0.020
 Z7H  plan-1  H2   0.020
 Z7H  plan-1  H5   0.020
 Z7H  plan-1  H6   0.020
 Z7H  plan-2  C12  0.020
 Z7H  plan-2  C13  0.020
 Z7H  plan-2  C14  0.020
 Z7H  plan-2  C15  0.020
 Z7H  plan-2  C16  0.020
 Z7H  plan-2  C17  0.020
 Z7H  plan-2  O28  0.020
 Z7H  plan-2  H7   0.020
 Z7H  plan-2  H8   0.020
 Z7H  plan-2  H9   0.020
 Z7H  plan-2  O18  0.020
 Z7H  plan-2  C25  0.020
 Z7H  plan-3  C19  0.020
 Z7H  plan-3  C20  0.020
 Z7H  plan-3  C21  0.020
 Z7H  plan-3  C22  0.020
 Z7H  plan-3  C23  0.020
 Z7H  plan-3  C24  0.020
 Z7H  plan-3  CL1  0.020
 Z7H  plan-3  N30  0.020
 Z7H  plan-3  H10  0.020
 Z7H  plan-3  H11  0.020
 Z7H  plan-3  CL2  0.020
 Z7H  plan-3  O18  0.020
 Z7H  plan-4  C6   0.020
 Z7H  plan-4  C9   0.020
 Z7H  plan-4  O11  0.020
 Z7H  plan-4  C22  0.020
 Z7H  plan-4  N30  0.020
 Z7H  plan-4  H22  0.020

