# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 09:27:19 2022
#   Inital geometry file: a 73 line input string
#   Ligand name: (4-phenoxyphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1ccc(Oc2ccccc2)cc1
#
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
 RZN  RZN  (4-phenoxyphenyl)methanol  ligand  27  15  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_RZN
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
 RZN  C2   C  CR6   0   0.330  -25.4532   0.4568  -1.5668
 RZN  C3   C  CR6   0   0.338  -27.1958   0.1868   0.0114
 RZN  O1   O  O2    0  -0.508  -26.0021  -0.2210  -0.5154
 RZN  C11  C  CR16  0  -0.329  -27.3239   0.1595   1.3934
 RZN  C12  C  CR16  0  -0.316  -28.2686   0.5570  -0.7922
 RZN  C13  C  CR16  0  -0.245  -29.4728   0.9053  -0.1973
 RZN  C14  C  CR16  0  -0.247  -28.5375   0.5010   1.9744
 RZN  C15  C  CR16  0  -0.265  -29.6144   0.8796   1.1844
 RZN  C4   C  CR6   0   0.071  -24.1944   1.7343  -3.7088
 RZN  C5   C  CR16  0  -0.306  -25.4713   1.8420  -1.6511
 RZN  C6   C  CR16  0  -0.319  -24.8102  -0.2946  -2.5432
 RZN  C7   C  CR16  0  -0.295  -24.8491   2.4650  -2.7249
 RZN  C8   C  CR16  0  -0.273  -24.1841   0.3448  -3.6000
 RZN  O9   O  OH1   0  -0.663  -24.0544   1.9181  -6.0696
 RZN  C10  C  CH2   0  -0.220  -23.5137   2.4131  -4.8628
 RZN  H1   H  HCR6  0   0.266  -26.4799  -0.1315   2.0059
 RZN  H2   H  HCR6  0   0.277  -28.1727   0.5709  -1.8706
 RZN  H3   H  HCR6  0   0.261  -30.3080   1.1927  -0.8226
 RZN  H4   H  HCR6  0   0.260  -28.6354   0.4770   3.0520
 RZN  H5   H  HCR6  0   0.256  -30.5573   1.1509   1.6401
 RZN  H6   H  HCR6  0   0.277  -25.9650   2.4388  -0.8945
 RZN  H7   H  HCR6  0   0.265  -24.7985  -1.3748  -2.4698
 RZN  H8   H  HCR6  0   0.256  -24.8747   3.5464  -2.7873
 RZN  H9   H  HCR6  0   0.254  -23.6831  -0.2531  -4.3514
 RZN  H10  H  HOH1  0   0.453  -23.4798   2.1964  -6.7889
 RZN  H11  H  HCH2  0   0.213  -22.4347   2.2222  -4.8084
 RZN  H12  H  HCH2  0   0.209  -23.6450   3.4988  -4.7725

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
 RZN  O9   C10  single    1.412  0.020  1.412
 RZN  C10  C4   single    1.502  0.020  1.502
 RZN  C8   C4   aromatic  1.394  0.020  1.394
 RZN  C8   C6   aromatic  1.385  0.020  1.385
 RZN  C4   C7   aromatic  1.389  0.020  1.389
 RZN  C6   C2   aromatic  1.390  0.020  1.390
 RZN  C7   C5   aromatic  1.389  0.020  1.389
 RZN  C2   C5   aromatic  1.388  0.020  1.388
 RZN  C2   O1   single    1.366  0.020  1.366
 RZN  O1   C3   single    1.367  0.020  1.367
 RZN  C12  C3   aromatic  1.391  0.020  1.391
 RZN  C12  C13  aromatic  1.388  0.020  1.388
 RZN  C3   C11  aromatic  1.388  0.020  1.388
 RZN  C13  C15  aromatic  1.389  0.020  1.389
 RZN  C11  C14  aromatic  1.388  0.020  1.388
 RZN  C15  C14  aromatic  1.388  0.020  1.388
 RZN  C11  H1   single    0.930  0.020  1.080
 RZN  C12  H2   single    0.930  0.020  1.080
 RZN  C13  H3   single    0.930  0.020  1.080
 RZN  C14  H4   single    0.930  0.020  1.080
 RZN  C15  H5   single    0.930  0.020  1.080
 RZN  C5   H6   single    0.930  0.020  1.080
 RZN  C6   H7   single    0.930  0.020  1.080
 RZN  C7   H8   single    0.930  0.020  1.080
 RZN  C8   H9   single    0.930  0.020  1.080
 RZN  O9   H10  single    0.850  0.020  0.980
 RZN  C10  H11  single    0.970  0.020  1.090
 RZN  C10  H12  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
 RZN  C6   C2   C5   120.20  3.000
 RZN  C5   C2   O1   122.46  3.000
 RZN  C6   C2   O1   117.29  3.000
 RZN  C12  C3   C11  120.62  3.000
 RZN  C11  C3   O1   117.28  3.000
 RZN  C12  C3   O1   122.03  3.000
 RZN  C3   O1   C2   119.97  3.000
 RZN  H1   C11  C14  120.72  3.000
 RZN  H1   C11  C3   119.78  3.000
 RZN  C14  C11  C3   119.51  3.000
 RZN  H2   C12  C13  120.04  3.000
 RZN  H2   C12  C3   120.71  3.000
 RZN  C13  C12  C3   119.25  3.000
 RZN  H3   C13  C15  120.06  3.000
 RZN  H3   C13  C12  119.26  3.000
 RZN  C15  C13  C12  120.68  3.000
 RZN  H4   C14  C15  120.17  3.000
 RZN  H4   C14  C11  119.36  3.000
 RZN  C15  C14  C11  120.47  3.000
 RZN  H5   C15  C14  120.32  3.000
 RZN  H5   C15  C13  120.21  3.000
 RZN  C14  C15  C13  119.47  3.000
 RZN  C10  C4   C8   120.48  3.000
 RZN  C8   C4   C7   118.20  3.000
 RZN  C10  C4   C7   121.32  3.000
 RZN  H6   C5   C7   119.83  3.000
 RZN  H6   C5   C2   120.90  3.000
 RZN  C7   C5   C2   119.27  3.000
 RZN  H7   C6   C8   120.50  3.000
 RZN  H7   C6   C2   119.78  3.000
 RZN  C8   C6   C2   119.72  3.000
 RZN  H8   C7   C5   118.80  3.000
 RZN  H8   C7   C4   119.68  3.000
 RZN  C5   C7   C4   121.52  3.000
 RZN  H9   C8   C6   118.92  3.000
 RZN  H9   C8   C4   119.98  3.000
 RZN  C6   C8   C4   121.10  3.000
 RZN  H10  O9   C10  108.00  3.000
 RZN  H12  C10  H11  106.61  3.000
 RZN  H12  C10  O9   111.80  3.000
 RZN  H11  C10  O9   110.98  3.000
 RZN  H12  C10  C4   109.26  3.000
 RZN  H11  C10  C4   109.21  3.000
 RZN  O9   C10  C4   108.94  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
 RZN  CONST_01  C4   C8   C6   C2      0.00   0.0  0
 RZN  CONST_02  C4   C7   C5   C2      0.00   0.0  0
 RZN  CONST_03  C15  C13  C12  C3      0.00   0.0  0
 RZN  CONST_04  C15  C14  C11  C3      0.00   0.0  0
 RZN  CONST_05  C13  C12  C3   C11     0.00   0.0  0
 RZN  CONST_06  C13  C15  C14  C11     0.00   0.0  0
 RZN  CONST_07  C14  C11  C3   C12     0.00   0.0  0
 RZN  CONST_08  C14  C15  C13  C12     0.00   0.0  0
 RZN  CONST_09  C8   C4   C7   C5      0.00   0.0  0
 RZN  CONST_10  C8   C6   C2   C5      0.00   0.0  0
 RZN  CONST_11  C7   C4   C8   C6      0.00   0.0  0
 RZN  CONST_12  C7   C5   C2   C6      0.00   0.0  0
 RZN  CONST_13  C8   C6   C2   O1    180.00   0.0  0
 RZN  CONST_14  C7   C5   C2   O1    180.00   0.0  0
 RZN  CONST_15  C13  C12  C3   O1    180.00   0.0  0
 RZN  CONST_16  C14  C11  C3   O1    180.00   0.0  0
 RZN  CONST_17  C10  C4   C7   C5    180.00   0.0  0
 RZN  CONST_18  C10  C4   C8   C6    180.00   0.0  0
 RZN  CONST_19  H9   C8   C6   C2    180.00   0.0  0
 RZN  CONST_20  H8   C7   C5   C2    180.00   0.0  0
 RZN  CONST_21  H3   C13  C12  C3    180.00   0.0  0
 RZN  CONST_22  H4   C14  C11  C3    180.00   0.0  0
 RZN  CONST_23  H2   C12  C3   C11   180.00   0.0  0
 RZN  CONST_24  H5   C15  C14  C11   180.00   0.0  0
 RZN  CONST_25  H1   C11  C3   C12   180.00   0.0  0
 RZN  CONST_26  H7   C6   C8   C4    180.00   0.0  0
 RZN  CONST_27  H6   C5   C7   C4    180.00   0.0  0
 RZN  Var_01    C12  C3   O1   C2     43.61  30.0  2
 RZN  Var_02    C6   C2   O1   C3   -142.04  30.0  2
 RZN  Var_03    O9   C10  C4   C7   -123.03  30.0  2

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
 RZN  plan-1  C3   0.020
 RZN  plan-1  O1   0.020
 RZN  plan-1  C11  0.020
 RZN  plan-1  C12  0.020
 RZN  plan-1  C13  0.020
 RZN  plan-1  C14  0.020
 RZN  plan-1  C15  0.020
 RZN  plan-1  H1   0.020
 RZN  plan-1  H2   0.020
 RZN  plan-1  H3   0.020
 RZN  plan-1  H4   0.020
 RZN  plan-1  H5   0.020
 RZN  plan-2  C2   0.020
 RZN  plan-2  O1   0.020
 RZN  plan-2  C4   0.020
 RZN  plan-2  C5   0.020
 RZN  plan-2  C6   0.020
 RZN  plan-2  C7   0.020
 RZN  plan-2  C8   0.020
 RZN  plan-2  C10  0.020
 RZN  plan-2  H6   0.020
 RZN  plan-2  H7   0.020
 RZN  plan-2  H8   0.020
 RZN  plan-2  H9   0.020

