# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 18:20:13 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: {3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Oc2c(Cl)cc(CO)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
 Z7G  Z7G  {3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}methanol  ligand  40  22  .  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_Z7G
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
 Z7G  C3   C   CR6   0   0.426   -7.7067  26.6599  14.1075
 Z7G  O4   O   O2    0  -0.492   -8.9803  26.2168  14.0091
 Z7G  C5   C   CR6   0  -0.106   -7.3699  27.6754  14.9959
 Z7G  C6   C   CR6   0  -0.107   -6.7028  26.1368  13.3025
 Z7G  C7   C   CR6   0   0.381   -9.3882  25.1863  14.8251
 Z7G  C8   C   CR16  0  -0.258   -6.0795  28.1678  15.0635
 Z7G  CL1  CL  CL    0  -0.087   -8.5983  28.3155  16.0206
 Z7G  C9   C   CR16  0  -0.265   -5.4067  26.6229  13.3539
 Z7G  CL2  CL  CL    0  -0.088   -7.1044  24.8624  12.2135
 Z7G  C10  C   CR16  0  -0.395  -10.7200  24.8080  14.7010
 Z7G  C11  C   CR16  0  -0.333   -8.5627  24.5414  15.7220
 Z7G  C12  C   CR6   0   0.024   -5.0891  27.6457  14.2386
 Z7G  C13  C   CR6   0   0.053  -11.2541  23.7811  15.4618
 Z7G  C14  C   CR16  0  -0.379   -9.0815  23.5068  16.4966
 Z7G  C15  C   CH2   0  -0.180   -3.7055  28.2338  14.2911
 Z7G  C16  C   CR6   0   0.343  -10.4090  23.1212  16.3743
 Z7G  C17  C   CH1   0  -0.290  -12.6916  23.3363  15.2960
 Z7G  O18  O   OH1   0  -0.664   -2.7714  27.2999  13.8175
 Z7G  O19  O   O2    0  -0.470  -10.9670  22.1217  17.0919
 Z7G  C20  C   CH3   0  -0.647  -12.7564  22.0901  14.4074
 Z7G  C21  C   CH3   0  -0.669  -13.6101  24.4229  14.7455
 Z7G  C22  C   CH3   0  -0.435  -10.1672  21.4270  18.0246
 Z7G  H1   H   HCR6  0   0.284   -5.8457  28.9564  15.7673
 Z7G  H2   H   HCR6  0   0.285   -4.6540  26.1961  12.7065
 Z7G  H3   H   HCR6  0   0.264  -11.3441  25.3339  13.9899
 Z7G  H4   H   HCR6  0   0.278   -7.5225  24.8140  15.8441
 Z7G  H5   H   HCR6  0   0.282   -8.4171  23.0158  17.1940
 Z7G  H6   H   HCH2  0   0.222   -3.4906  28.5411  15.3223
 Z7G  H7   H   HCH2  0   0.234   -3.7016  29.1494  13.6858
 Z7G  H8   H   HCH1  0   0.239  -13.0744  23.0641  16.2833
 Z7G  H9   H   HOH1  0   0.465   -1.9384  27.7572  13.6725
 Z7G  H10  H   HCH3  0   0.235  -12.1481  21.2763  14.8010
 Z7G  H11  H   HCH3  0   0.228  -13.7831  21.7282  14.3274
 Z7G  H12  H   HCH3  0   0.219  -12.4036  22.3193  13.3999
 Z7G  H13  H   HCH3  0   0.233  -13.5743  25.3304  15.3500
 Z7G  H14  H   HCH3  0   0.221  -13.3618  24.6907  13.7168
 Z7G  H15  H   HCH3  0   0.239  -14.6407  24.0662  14.7442
 Z7G  H16  H   HCH3  0   0.258  -10.8087  20.6788  18.4838
 Z7G  H17  H   HCH3  0   0.225   -9.3246  20.9203  17.5456
 Z7G  H18  H   HCH3  0   0.226   -9.7814  22.0863  18.8072

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
 Z7G  CL2  C6   single    1.724  0.020  1.724
 Z7G  C9   C6   aromatic  1.385  0.020  1.385
 Z7G  C9   C12  aromatic  1.389  0.020  1.389
 Z7G  C6   C3   aromatic  1.389  0.020  1.389
 Z7G  O18  C15  single    1.403  0.020  1.403
 Z7G  C20  C17  single    1.532  0.020  1.532
 Z7G  C15  C12  single    1.504  0.020  1.504
 Z7G  C12  C8   aromatic  1.391  0.020  1.391
 Z7G  O4   C3   single    1.352  0.020  1.352
 Z7G  O4   C7   single    1.376  0.020  1.376
 Z7G  C3   C5   aromatic  1.391  0.020  1.391
 Z7G  C21  C17  single    1.526  0.020  1.526
 Z7G  C10  C7   aromatic  1.390  0.020  1.390
 Z7G  C10  C13  aromatic  1.385  0.020  1.385
 Z7G  C7   C11  aromatic  1.379  0.020  1.379
 Z7G  C8   C5   aromatic  1.383  0.020  1.383
 Z7G  C5   CL1  single    1.723  0.020  1.723
 Z7G  C17  C13  single    1.514  0.020  1.514
 Z7G  C13  C16  aromatic  1.408  0.020  1.408
 Z7G  C11  C14  aromatic  1.393  0.020  1.393
 Z7G  C16  C14  aromatic  1.388  0.020  1.388
 Z7G  C16  O19  single    1.351  0.020  1.351
 Z7G  O19  C22  single    1.411  0.020  1.411
 Z7G  C8   H1   single    0.930  0.020  1.080
 Z7G  C9   H2   single    0.930  0.020  1.080
 Z7G  C10  H3   single    0.930  0.020  1.080
 Z7G  C11  H4   single    0.930  0.020  1.080
 Z7G  C14  H5   single    0.930  0.020  1.080
 Z7G  C15  H6   single    0.970  0.020  1.090
 Z7G  C15  H7   single    0.970  0.020  1.090
 Z7G  C17  H8   single    0.970  0.020  1.090
 Z7G  O18  H9   single    0.850  0.020  0.980
 Z7G  C20  H10  single    0.970  0.020  1.090
 Z7G  C20  H11  single    0.970  0.020  1.090
 Z7G  C20  H12  single    0.970  0.020  1.090
 Z7G  C21  H13  single    0.970  0.020  1.090
 Z7G  C21  H14  single    0.970  0.020  1.090
 Z7G  C21  H15  single    0.970  0.020  1.090
 Z7G  C22  H16  single    0.970  0.020  1.090
 Z7G  C22  H17  single    0.970  0.020  1.090
 Z7G  C22  H18  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
 Z7G  C6   C3   C5   118.05  3.000
 Z7G  C5   C3   O4   120.92  3.000
 Z7G  C6   C3   O4   121.01  3.000
 Z7G  C7   O4   C3   118.78  3.000
 Z7G  CL1  C5   C8   120.26  3.000
 Z7G  CL1  C5   C3   118.59  3.000
 Z7G  C8   C5   C3   121.15  3.000
 Z7G  CL2  C6   C9   120.06  3.000
 Z7G  C9   C6   C3   121.50  3.000
 Z7G  CL2  C6   C3   118.44  3.000
 Z7G  C11  C7   C10  120.28  3.000
 Z7G  C11  C7   O4   123.94  3.000
 Z7G  C10  C7   O4   115.77  3.000
 Z7G  H1   C8   C12  120.36  3.000
 Z7G  H1   C8   C5   119.52  3.000
 Z7G  C12  C8   C5   120.12  3.000
 Z7G  H2   C9   C12  120.87  3.000
 Z7G  H2   C9   C6   119.40  3.000
 Z7G  C12  C9   C6   119.73  3.000
 Z7G  H3   C10  C13  119.91  3.000
 Z7G  H3   C10  C7   118.61  3.000
 Z7G  C13  C10  C7   121.48  3.000
 Z7G  H4   C11  C14  118.85  3.000
 Z7G  H4   C11  C7   122.06  3.000
 Z7G  C14  C11  C7   119.09  3.000
 Z7G  C15  C12  C9   121.36  3.000
 Z7G  C15  C12  C8   119.18  3.000
 Z7G  C9   C12  C8   119.43  3.000
 Z7G  C17  C13  C16  120.21  3.000
 Z7G  C16  C13  C10  118.16  3.000
 Z7G  C17  C13  C10  121.59  3.000
 Z7G  H5   C14  C16  121.23  3.000
 Z7G  H5   C14  C11  117.86  3.000
 Z7G  C16  C14  C11  120.91  3.000
 Z7G  H7   C15  H6   106.49  3.000
 Z7G  H7   C15  O18  111.51  3.000
 Z7G  H6   C15  O18  111.92  3.000
 Z7G  H7   C15  C12  108.07  3.000
 Z7G  H6   C15  C12  108.81  3.000
 Z7G  O18  C15  C12  109.90  3.000
 Z7G  O19  C16  C14  123.63  3.000
 Z7G  O19  C16  C13  116.30  3.000
 Z7G  C14  C16  C13  120.07  3.000
 Z7G  H8   C17  C21  107.00  3.000
 Z7G  H8   C17  C20  107.85  3.000
 Z7G  C21  C17  C20  110.16  3.000
 Z7G  H8   C17  C13  107.86  3.000
 Z7G  C21  C17  C13  113.70  3.000
 Z7G  C20  C17  C13  110.04  3.000
 Z7G  H9   O18  C15  108.13  3.000
 Z7G  C22  O19  C16  118.75  3.000
 Z7G  H12  C20  H11  107.81  3.000
 Z7G  H12  C20  H10  108.05  3.000
 Z7G  H11  C20  H10  107.70  3.000
 Z7G  H12  C20  C17  110.54  3.000
 Z7G  H11  C20  C17  110.60  3.000
 Z7G  H10  C20  C17  111.99  3.000
 Z7G  H15  C21  H14  107.10  3.000
 Z7G  H15  C21  H13  107.68  3.000
 Z7G  H14  C21  H13  108.10  3.000
 Z7G  H15  C21  C17  109.66  3.000
 Z7G  H14  C21  C17  112.20  3.000
 Z7G  H13  C21  C17  111.89  3.000
 Z7G  H18  C22  H17  108.71  3.000
 Z7G  H18  C22  H16  108.71  3.000
 Z7G  H17  C22  H16  108.71  3.000
 Z7G  H18  C22  O19  112.09  3.000
 Z7G  H17  C22  O19  112.04  3.000
 Z7G  H16  C22  O19  106.47  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
 Z7G  CONST_01  C12  C9   C6   C3     0.00   0.0  0
 Z7G  CONST_02  C12  C8   C5   C3     0.00   0.0  0
 Z7G  CONST_03  C9   C6   C3   C5     0.00   0.0  0
 Z7G  CONST_04  C9   C12  C8   C5     0.00   0.0  0
 Z7G  CONST_05  C8   C12  C9   C6     0.00   0.0  0
 Z7G  CONST_06  C8   C5   C3   C6     0.00   0.0  0
 Z7G  CONST_07  C16  C13  C10  C7     0.00   0.0  0
 Z7G  CONST_08  C16  C14  C11  C7     0.00   0.0  0
 Z7G  CONST_09  C14  C11  C7   C10    0.00   0.0  0
 Z7G  CONST_10  C14  C16  C13  C10    0.00   0.0  0
 Z7G  CONST_11  C13  C10  C7   C11    0.00   0.0  0
 Z7G  CONST_12  C13  C16  C14  C11    0.00   0.0  0
 Z7G  CONST_13  C9   C6   C3   O4   180.00   0.0  0
 Z7G  CONST_14  C8   C5   C3   O4   180.00   0.0  0
 Z7G  CONST_15  C13  C10  C7   O4   180.00   0.0  0
 Z7G  CONST_16  C14  C11  C7   O4   180.00   0.0  0
 Z7G  CONST_17  CL2  C6   C3   C5   180.00   0.0  0
 Z7G  CONST_18  C15  C12  C8   C5   180.00   0.0  0
 Z7G  CONST_19  C15  C12  C9   C6   180.00   0.0  0
 Z7G  CONST_20  CL1  C5   C3   C6   180.00   0.0  0
 Z7G  CONST_21  C17  C13  C10  C7   180.00   0.0  0
 Z7G  CONST_22  C12  C8   C5   CL1  180.00   0.0  0
 Z7G  CONST_23  C12  C9   C6   CL2  180.00   0.0  0
 Z7G  CONST_24  O19  C16  C13  C10  180.00   0.0  0
 Z7G  CONST_25  O19  C16  C14  C11  180.00   0.0  0
 Z7G  CONST_26  C17  C13  C16  C14  180.00   0.0  0
 Z7G  CONST_27  H2   C9   C6   C3   180.00   0.0  0
 Z7G  CONST_28  H1   C8   C5   C3   180.00   0.0  0
 Z7G  CONST_29  H5   C14  C11  C7   180.00   0.0  0
 Z7G  CONST_30  H4   C11  C7   C10  180.00   0.0  0
 Z7G  CONST_31  H3   C10  C7   C11  180.00   0.0  0
 Z7G  Var_01    C10  C7   O4   C3   178.10  30.0  2
 Z7G  Var_02    O18  C15  C12  C8   157.46  30.0  2
 Z7G  Var_03    C20  C17  C13  C10   98.71  30.0  2
 Z7G  Var_04    H10  C20  C17  C13   56.68  30.0  3
 Z7G  Var_05    H13  C21  C17  C13  -55.11  30.0  3
 Z7G  Var_06    H16  C22  O19  C16  179.85  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
 Z7G  plan-1  C3   0.020
 Z7G  plan-1  O4   0.020
 Z7G  plan-1  C5   0.020
 Z7G  plan-1  C6   0.020
 Z7G  plan-1  C8   0.020
 Z7G  plan-1  CL1  0.020
 Z7G  plan-1  C9   0.020
 Z7G  plan-1  CL2  0.020
 Z7G  plan-1  C12  0.020
 Z7G  plan-1  C15  0.020
 Z7G  plan-1  H1   0.020
 Z7G  plan-1  H2   0.020
 Z7G  plan-2  O4   0.020
 Z7G  plan-2  C7   0.020
 Z7G  plan-2  C10  0.020
 Z7G  plan-2  C11  0.020
 Z7G  plan-2  C13  0.020
 Z7G  plan-2  C14  0.020
 Z7G  plan-2  C16  0.020
 Z7G  plan-2  C17  0.020
 Z7G  plan-2  O19  0.020
 Z7G  plan-2  H3   0.020
 Z7G  plan-2  H4   0.020
 Z7G  plan-2  H5   0.020

