# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:24:44 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-[1-(4-hydroxyphenyl)ethyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(c1ccc(O)cc1)c2ccc(O)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
 H48  H48  4-[1-(4-hydroxyphenyl)ethyl]phenol  ligand  30  16  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_H48
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
 H48  CAA  C  CH3   0  -0.652   0.0369   2.5525  -1.3650
 H48  CAD  C  CR16  0  -0.368  -3.1616   0.0003   1.1978
 H48  CAE  C  CR16  0  -0.320  -2.8067  -0.7714  -1.0480
 H48  CAF  C  CR16  0  -0.322   2.8736  -0.3274   1.4146
 H48  CAG  C  CR16  0  -0.368   2.9313  -0.6937  -0.9570
 H48  CAH  C  CR16  0  -0.315  -2.0204   0.7854   1.0957
 H48  CAI  C  CR16  0  -0.298  -1.6709   0.0165  -1.1294
 H48  CAJ  C  CR16  0  -0.297   1.7805   0.5063   1.2445
 H48  CAK  C  CR16  0  -0.313   1.8358   0.1462  -1.1068
 H48  CAL  C  CR6   0   0.335  -3.5623  -0.7858   0.1233
 H48  CAM  C  CR6   0   0.335   3.4579  -0.9375   0.3075
 H48  CAN  C  CR6   0   0.174  -1.2519   0.8094  -0.0620
 H48  CAO  C  CR6   0   0.165   1.2361   0.7619  -0.0128
 H48  CAP  C  CH1   0  -0.424   0.0104   1.6453  -0.1355
 H48  OAC  O  OH1   0  -0.636   4.5221  -1.7418   0.5148
 H48  H1   H  HCH3  0   0.240  -0.8301   3.2130  -1.3643
 H48  H2   H  HCH3  0   0.238   0.9352   3.1705  -1.3666
 H48  H3   H  HCH3  0   0.223   0.0192   1.9926  -2.3004
 H48  H4   H  HCR6  0   0.267  -3.7374   0.0061   2.1168
 H48  H5   H  HCR6  0   0.259  -3.1109  -1.3800  -1.8908
 H48  H6   H  HCR6  0   0.260   3.2784  -0.5034   2.4037
 H48  H7   H  HCR6  0   0.268   3.3757  -1.1560  -1.8317
 H48  H8   H  HCR6  0   0.248  -1.7275   1.3928   1.9448
 H48  H9   H  HCR6  0   0.242  -1.1033   0.0041  -2.0523
 H48  H10  H  HCR6  0   0.246   1.3400   0.9725   2.1186
 H48  H11  H  HCR6  0   0.246   1.4595   0.3133  -2.1086
 H48  H12  H  HCH1  0   0.258   0.0050   2.2987   0.7418
 H48  H13  H  HOH1  0   0.472  -5.0829  -1.5162   1.0223
 H48  H14  H  HOH1  0   0.472   4.8384  -2.1000  -0.3220
 H48  OAB  O  OH1   0  -0.636  -4.6602  -1.5708   0.1582

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
 H48  OAC  CAM  single    1.350  0.020  1.350
 H48  CAM  CAF  aromatic  1.393  0.020  1.393
 H48  CAM  CAG  aromatic  1.391  0.020  1.391
 H48  CAF  CAJ  aromatic  1.385  0.020  1.385
 H48  CAG  CAK  aromatic  1.388  0.020  1.388
 H48  CAJ  CAO  aromatic  1.394  0.020  1.394
 H48  CAK  CAO  aromatic  1.391  0.020  1.391
 H48  CAO  CAP  single    1.516  0.020  1.516
 H48  CAH  CAD  aromatic  1.389  0.020  1.389
 H48  CAH  CAN  aromatic  1.390  0.020  1.390
 H48  CAP  CAN  single    1.516  0.020  1.516
 H48  CAP  CAA  single    1.528  0.020  1.528
 H48  CAD  CAL  aromatic  1.390  0.020  1.390
 H48  CAN  CAI  aromatic  1.394  0.020  1.394
 H48  CAL  OAB  single    1.350  0.020  1.350
 H48  CAL  CAE  aromatic  1.394  0.020  1.394
 H48  CAI  CAE  aromatic  1.385  0.020  1.385
 H48  CAA  H1   single    0.970  0.020  1.090
 H48  CAA  H2   single    0.970  0.020  1.090
 H48  CAA  H3   single    0.970  0.020  1.090
 H48  CAD  H4   single    0.930  0.020  1.080
 H48  CAE  H5   single    0.930  0.020  1.080
 H48  CAF  H6   single    0.930  0.020  1.080
 H48  CAG  H7   single    0.930  0.020  1.080
 H48  CAH  H8   single    0.930  0.020  1.080
 H48  CAI  H9   single    0.930  0.020  1.080
 H48  CAJ  H10  single    0.930  0.020  1.080
 H48  CAK  H11  single    0.930  0.020  1.080
 H48  CAP  H12  single    0.970  0.020  1.090
 H48  OAB  H13  single    0.850  0.020  0.980
 H48  OAC  H14  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
 H48  H3   CAA  H2   107.65  3.000
 H48  H3   CAA  H1   107.39  3.000
 H48  H2   CAA  H1   108.17  3.000
 H48  H3   CAA  CAP  112.65  3.000
 H48  H2   CAA  CAP  110.61  3.000
 H48  H1   CAA  CAP  110.21  3.000
 H48  H4   CAD  CAL  120.32  3.000
 H48  H4   CAD  CAH  119.70  3.000
 H48  CAL  CAD  CAH  119.97  3.000
 H48  H5   CAE  CAL  119.72  3.000
 H48  H5   CAE  CAI  120.29  3.000
 H48  CAL  CAE  CAI  119.99  3.000
 H48  H6   CAF  CAM  119.87  3.000
 H48  H6   CAF  CAJ  120.32  3.000
 H48  CAM  CAF  CAJ  119.81  3.000
 H48  H7   CAG  CAM  120.21  3.000
 H48  H7   CAG  CAK  119.61  3.000
 H48  CAM  CAG  CAK  120.18  3.000
 H48  H8   CAH  CAN  119.56  3.000
 H48  H8   CAH  CAD  118.75  3.000
 H48  CAN  CAH  CAD  121.69  3.000
 H48  H9   CAI  CAN  120.08  3.000
 H48  H9   CAI  CAE  118.24  3.000
 H48  CAN  CAI  CAE  121.67  3.000
 H48  H10  CAJ  CAO  119.32  3.000
 H48  H10  CAJ  CAF  118.71  3.000
 H48  CAO  CAJ  CAF  121.96  3.000
 H48  H11  CAK  CAO  120.62  3.000
 H48  H11  CAK  CAG  117.85  3.000
 H48  CAO  CAK  CAG  121.53  3.000
 H48  OAB  CAL  CAE  117.94  3.000
 H48  CAE  CAL  CAD  119.16  3.000
 H48  OAB  CAL  CAD  122.90  3.000
 H48  OAC  CAM  CAG  122.84  3.000
 H48  CAG  CAM  CAF  119.14  3.000
 H48  OAC  CAM  CAF  118.02  3.000
 H48  CAP  CAN  CAI  121.79  3.000
 H48  CAI  CAN  CAH  117.50  3.000
 H48  CAP  CAN  CAH  120.69  3.000
 H48  CAP  CAO  CAK  122.87  3.000
 H48  CAP  CAO  CAJ  119.72  3.000
 H48  CAK  CAO  CAJ  117.37  3.000
 H48  H12  CAP  CAO  106.68  3.000
 H48  H12  CAP  CAN  106.64  3.000
 H48  CAO  CAP  CAN  110.37  3.000
 H48  H12  CAP  CAA  106.90  3.000
 H48  CAN  CAP  CAA  112.39  3.000
 H48  CAO  CAP  CAA  113.39  3.000
 H48  H14  OAC  CAM  110.30  3.000
 H48  H13  OAB  CAL  110.30  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
 H48  CONST_01  CAI  CAN  CAH  CAD    0.00   0.0  0
 H48  CONST_02  CAI  CAE  CAL  CAD    0.00   0.0  0
 H48  CONST_03  CAH  CAD  CAL  CAE    0.00   0.0  0
 H48  CONST_04  CAH  CAN  CAI  CAE    0.00   0.0  0
 H48  CONST_05  CAK  CAG  CAM  CAF    0.00   0.0  0
 H48  CONST_06  CAK  CAO  CAJ  CAF    0.00   0.0  0
 H48  CONST_07  CAJ  CAF  CAM  CAG    0.00   0.0  0
 H48  CONST_08  CAJ  CAO  CAK  CAG    0.00   0.0  0
 H48  CONST_09  CAN  CAH  CAD  CAL    0.00   0.0  0
 H48  CONST_10  CAN  CAI  CAE  CAL    0.00   0.0  0
 H48  CONST_11  CAO  CAJ  CAF  CAM    0.00   0.0  0
 H48  CONST_12  CAO  CAK  CAG  CAM    0.00   0.0  0
 H48  CONST_13  CAP  CAN  CAH  CAD  180.00   0.0  0
 H48  CONST_14  CAP  CAN  CAI  CAE  180.00   0.0  0
 H48  CONST_15  CAP  CAO  CAJ  CAF  180.00   0.0  0
 H48  CONST_16  CAP  CAO  CAK  CAG  180.00   0.0  0
 H48  CONST_17  OAB  CAL  CAD  CAH  180.00   0.0  0
 H48  CONST_18  OAB  CAL  CAE  CAI  180.00   0.0  0
 H48  CONST_19  OAC  CAM  CAF  CAJ  180.00   0.0  0
 H48  CONST_20  OAC  CAM  CAG  CAK  180.00   0.0  0
 H48  CONST_21  H5   CAE  CAL  CAD  180.00   0.0  0
 H48  CONST_22  H4   CAD  CAL  CAE  180.00   0.0  0
 H48  CONST_23  H7   CAG  CAM  CAF  180.00   0.0  0
 H48  CONST_24  H6   CAF  CAM  CAG  180.00   0.0  0
 H48  CONST_25  H9   CAI  CAN  CAH  180.00   0.0  0
 H48  CONST_26  H8   CAH  CAN  CAI  180.00   0.0  0
 H48  CONST_27  H11  CAK  CAO  CAJ  180.00   0.0  0
 H48  CONST_28  H10  CAJ  CAO  CAK  180.00   0.0  0
 H48  Var_01    CAO  CAP  CAN  CAH  103.77  30.0  2
 H48  Var_02    CAN  CAP  CAO  CAJ  -90.55  30.0  2
 H48  Var_03    H1   CAA  CAP  CAN   58.00  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
 H48  plan-1  CAD  0.020
 H48  plan-1  CAE  0.020
 H48  plan-1  CAH  0.020
 H48  plan-1  CAI  0.020
 H48  plan-1  CAL  0.020
 H48  plan-1  CAN  0.020
 H48  plan-1  CAP  0.020
 H48  plan-1  H4   0.020
 H48  plan-1  H5   0.020
 H48  plan-1  H8   0.020
 H48  plan-1  H9   0.020
 H48  plan-1  OAB  0.020
 H48  plan-2  CAF  0.020
 H48  plan-2  CAG  0.020
 H48  plan-2  CAJ  0.020
 H48  plan-2  CAK  0.020
 H48  plan-2  CAM  0.020
 H48  plan-2  CAO  0.020
 H48  plan-2  CAP  0.020
 H48  plan-2  OAC  0.020
 H48  plan-2  H6   0.020
 H48  plan-2  H7   0.020
 H48  plan-2  H10  0.020
 H48  plan-2  H11  0.020

