# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:41:20 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: (3-phenoxyphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1cccc(Oc2ccccc2)c1
#
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
 0OO  0OO  (3-phenoxyphenyl)methanol  ligand  27  15  .  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_0OO
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
 0OO  CAG  C  CR16  0  -0.301   2.0965  -0.3150   1.1625
 0OO  CAC  C  CR16  0  -0.251   3.2006   0.4936   1.3901
 0OO  CAB  C  CR16  0  -0.260   3.9806   0.9362   0.3283
 0OO  CAD  C  CR16  0  -0.252   3.6513   0.5659  -0.9681
 0OO  CAH  C  CR16  0  -0.317   2.5429  -0.2363  -1.2094
 0OO  CAN  C  CR6   0   0.312   1.7770  -0.6750  -0.1406
 0OO  OAL  O  O2    0  -0.514   0.7247  -1.5184  -0.3925
 0OO  CAO  C  CR6   0   0.372  -0.5485  -1.1062  -0.1318
 0OO  CAJ  C  CR16  0  -0.376  -0.9059   0.2315  -0.0128
 0OO  CAI  C  CR16  0  -0.340  -1.5112  -2.1036  -0.0240
 0OO  CAE  C  CR16  0  -0.236  -2.8321  -1.7506   0.2020
 0OO  CAF  C  CR16  0  -0.307  -3.1966  -0.4170   0.3276
 0OO  CAM  C  CR6   0   0.102  -2.2325   0.5796   0.2241
 0OO  CAK  C  CH2   0  -0.230  -2.6241   2.0276   0.3056
 0OO  OAA  O  OH1   0  -0.667  -3.0195   2.4488  -0.9846
 0OO  H1   H  HCR6  0   0.277   1.4942  -0.6667   1.9910
 0OO  H2   H  HCR6  0   0.264   3.4556   0.7722   2.4042
 0OO  H3   H  HCR6  0   0.260   4.8436   1.5623   0.5123
 0OO  H4   H  HCR6  0   0.264   4.2552   0.9040  -1.8001
 0OO  H5   H  HCR6  0   0.271   2.2784  -0.5248  -2.2187
 0OO  H6   H  HCR6  0   0.274  -0.1601   1.0124  -0.0989
 0OO  H7   H  HCR6  0   0.269  -1.2239  -3.1433  -0.1166
 0OO  H8   H  HCR6  0   0.261  -3.5809  -2.5270   0.2885
 0OO  H9   H  HCR6  0   0.251  -4.2304  -0.1528   0.5129
 0OO  H10  H  HCH2  0   0.211  -3.4384   2.1428   1.0306
 0OO  H11  H  HCH2  0   0.209  -1.7783   2.6174   0.6788
 0OO  H12  H  HOH1  0   0.456  -3.3061   3.3650  -0.9175

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
 0OO  CAB  CAD  aromatic  1.388  0.020  1.388
 0OO  CAB  CAC  aromatic  1.390  0.020  1.390
 0OO  CAD  CAH  aromatic  1.389  0.020  1.389
 0OO  CAC  CAG  aromatic  1.387  0.020  1.387
 0OO  CAH  CAN  aromatic  1.386  0.020  1.386
 0OO  CAG  CAN  aromatic  1.389  0.020  1.389
 0OO  CAN  OAL  single    1.372  0.020  1.372
 0OO  CAI  CAE  aromatic  1.386  0.020  1.386
 0OO  CAI  CAO  aromatic  1.390  0.020  1.390
 0OO  OAL  CAO  single    1.363  0.020  1.363
 0OO  CAE  CAF  aromatic  1.388  0.020  1.388
 0OO  CAO  CAJ  aromatic  1.390  0.020  1.390
 0OO  CAF  CAM  aromatic  1.391  0.020  1.391
 0OO  CAJ  CAM  aromatic  1.392  0.020  1.392
 0OO  CAM  CAK  single    1.502  0.020  1.502
 0OO  CAK  OAA  single    1.414  0.020  1.414
 0OO  CAG  H1   single    0.930  0.020  1.080
 0OO  CAC  H2   single    0.930  0.020  1.080
 0OO  CAB  H3   single    0.930  0.020  1.080
 0OO  CAD  H4   single    0.930  0.020  1.080
 0OO  CAH  H5   single    0.930  0.020  1.080
 0OO  CAJ  H6   single    0.930  0.020  1.080
 0OO  CAI  H7   single    0.930  0.020  1.080
 0OO  CAE  H8   single    0.930  0.020  1.080
 0OO  CAF  H9   single    0.930  0.020  1.080
 0OO  CAK  H10  single    0.970  0.020  1.090
 0OO  CAK  H11  single    0.970  0.020  1.090
 0OO  OAA  H12  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
 0OO  H1   CAG  CAN  120.36  3.000
 0OO  H1   CAG  CAC  120.43  3.000
 0OO  CAN  CAG  CAC  119.21  3.000
 0OO  H2   CAC  CAB  120.12  3.000
 0OO  H2   CAC  CAG  119.42  3.000
 0OO  CAB  CAC  CAG  120.46  3.000
 0OO  H3   CAB  CAD  120.16  3.000
 0OO  H3   CAB  CAC  120.13  3.000
 0OO  CAD  CAB  CAC  119.70  3.000
 0OO  H4   CAD  CAH  119.48  3.000
 0OO  H4   CAD  CAB  120.16  3.000
 0OO  CAH  CAD  CAB  120.37  3.000
 0OO  H5   CAH  CAN  119.97  3.000
 0OO  H5   CAH  CAD  120.71  3.000
 0OO  CAN  CAH  CAD  119.32  3.000
 0OO  OAL  CAN  CAH  118.48  3.000
 0OO  OAL  CAN  CAG  120.53  3.000
 0OO  CAH  CAN  CAG  120.94  3.000
 0OO  CAO  OAL  CAN  119.69  3.000
 0OO  CAI  CAO  CAJ  120.38  3.000
 0OO  CAJ  CAO  OAL  123.20  3.000
 0OO  CAI  CAO  OAL  116.40  3.000
 0OO  H6   CAJ  CAM  119.30  3.000
 0OO  H6   CAJ  CAO  120.67  3.000
 0OO  CAM  CAJ  CAO  120.03  3.000
 0OO  H7   CAI  CAE  120.76  3.000
 0OO  H7   CAI  CAO  119.90  3.000
 0OO  CAE  CAI  CAO  119.34  3.000
 0OO  H8   CAE  CAF  120.02  3.000
 0OO  H8   CAE  CAI  119.33  3.000
 0OO  CAF  CAE  CAI  120.64  3.000
 0OO  H9   CAF  CAM  119.98  3.000
 0OO  H9   CAF  CAE  120.03  3.000
 0OO  CAM  CAF  CAE  119.98  3.000
 0OO  CAK  CAM  CAF  120.40  3.000
 0OO  CAK  CAM  CAJ  119.92  3.000
 0OO  CAF  CAM  CAJ  119.62  3.000
 0OO  H11  CAK  H10  106.94  3.000
 0OO  H11  CAK  OAA  111.47  3.000
 0OO  H10  CAK  OAA  111.38  3.000
 0OO  H11  CAK  CAM  109.62  3.000
 0OO  H10  CAK  CAM  109.32  3.000
 0OO  OAA  CAK  CAM  108.09  3.000
 0OO  H12  OAA  CAK  107.66  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
 0OO  CONST_01  CAD  CAB  CAC  CAG     0.00   0.0  0
 0OO  CONST_02  CAD  CAH  CAN  CAG     0.00   0.0  0
 0OO  CONST_03  CAH  CAD  CAB  CAC     0.00   0.0  0
 0OO  CONST_04  CAH  CAN  CAG  CAC     0.00   0.0  0
 0OO  CONST_05  CAN  CAH  CAD  CAB     0.00   0.0  0
 0OO  CONST_06  CAN  CAG  CAC  CAB     0.00   0.0  0
 0OO  CONST_07  CAF  CAE  CAI  CAO     0.00   0.0  0
 0OO  CONST_08  CAF  CAM  CAJ  CAO     0.00   0.0  0
 0OO  CONST_09  CAE  CAI  CAO  CAJ     0.00   0.0  0
 0OO  CONST_10  CAE  CAF  CAM  CAJ     0.00   0.0  0
 0OO  CONST_11  CAM  CAF  CAE  CAI     0.00   0.0  0
 0OO  CONST_12  CAM  CAJ  CAO  CAI     0.00   0.0  0
 0OO  CONST_13  OAL  CAN  CAG  CAC   180.00   0.0  0
 0OO  CONST_14  OAL  CAN  CAH  CAD   180.00   0.0  0
 0OO  CONST_15  CAE  CAI  CAO  OAL   180.00   0.0  0
 0OO  CONST_16  CAM  CAJ  CAO  OAL   180.00   0.0  0
 0OO  CONST_17  CAK  CAM  CAJ  CAO   180.00   0.0  0
 0OO  CONST_18  CAK  CAM  CAF  CAE   180.00   0.0  0
 0OO  CONST_19  H3   CAB  CAC  CAG   180.00   0.0  0
 0OO  CONST_20  H5   CAH  CAN  CAG   180.00   0.0  0
 0OO  CONST_21  H4   CAD  CAB  CAC   180.00   0.0  0
 0OO  CONST_22  H1   CAG  CAC  CAB   180.00   0.0  0
 0OO  CONST_23  H2   CAC  CAB  CAD   180.00   0.0  0
 0OO  CONST_24  H8   CAE  CAI  CAO   180.00   0.0  0
 0OO  CONST_25  H7   CAI  CAO  CAJ   180.00   0.0  0
 0OO  CONST_26  H9   CAF  CAM  CAJ   180.00   0.0  0
 0OO  CONST_27  H6   CAJ  CAO  CAI   180.00   0.0  0
 0OO  Var_01    CAI  CAO  OAL  CAN  -161.43  30.0  2
 0OO  Var_02    OAA  CAK  CAM  CAJ    92.15  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
 0OO  plan-1  CAG  0.020
 0OO  plan-1  CAC  0.020
 0OO  plan-1  CAB  0.020
 0OO  plan-1  CAD  0.020
 0OO  plan-1  CAH  0.020
 0OO  plan-1  CAN  0.020
 0OO  plan-1  OAL  0.020
 0OO  plan-1  H1   0.020
 0OO  plan-1  H2   0.020
 0OO  plan-1  H3   0.020
 0OO  plan-1  H4   0.020
 0OO  plan-1  H5   0.020
 0OO  plan-2  OAL  0.020
 0OO  plan-2  CAO  0.020
 0OO  plan-2  CAJ  0.020
 0OO  plan-2  CAI  0.020
 0OO  plan-2  CAE  0.020
 0OO  plan-2  CAF  0.020
 0OO  plan-2  CAM  0.020
 0OO  plan-2  CAK  0.020
 0OO  plan-2  H6   0.020
 0OO  plan-2  H7   0.020
 0OO  plan-2  H8   0.020
 0OO  plan-2  H9   0.020

