# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:44:22 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: (3,4-dimethoxyphenyl)methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CO)cc1OC
#
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
 VOH  VOH  (3,4-dimethoxyphenyl)methanol  ligand  24  12  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VOH
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
 VOH  CAB  C  CH3   0  -0.436   0.5618   3.0915  -0.1298
 VOH  OAI  O  O2    0  -0.465   1.2197   1.8421  -0.1382
 VOH  CAL  C  CR6   0   0.322   0.4732   0.7298  -0.0005
 VOH  CAF  C  CR16  0  -0.412  -0.9027   0.7085   0.1321
 VOH  CAJ  C  CR6   0   0.073  -1.5947  -0.5012   0.2723
 VOH  CAG  C  CH2   0  -0.223  -3.0868  -0.4905   0.4367
 VOH  OAC  O  OH1   0  -0.669  -3.6734   0.1687  -0.6666
 VOH  CAD  C  CR16  0  -0.323  -0.8819  -1.6829   0.2653
 VOH  CAE  C  CR16  0  -0.373   0.5085  -1.6782   0.1368
 VOH  CAK  C  CR6   0   0.301   1.1944  -0.4850   0.0043
 VOH  OAH  O  O2    0  -0.464   2.5296  -0.3679  -0.1230
 VOH  CAA  C  CH3   0  -0.436   3.3062  -1.5465  -0.0785
 VOH  H1   H  HCH3  0   0.259   1.3334   3.8480  -0.2495
 VOH  H2   H  HCH3  0   0.227  -0.1516   3.1846  -0.9531
 VOH  H3   H  HCH3  0   0.227   0.0359   3.2708   0.8119
 VOH  H4   H  HCR6  0   0.276  -1.4645   1.6340   0.1388
 VOH  H5   H  HCH2  0   0.209  -3.4439  -1.5239   0.5301
 VOH  H6   H  HCH2  0   0.211  -3.3450   0.0165   1.3750
 VOH  H7   H  HOH1  0   0.455  -4.5935   0.3461  -0.4497
 VOH  H8   H  HCR6  0   0.249  -1.3981  -2.6300   0.3650
 VOH  H9   H  HCR6  0   0.279   1.0384  -2.6215   0.1380
 VOH  H10  H  HCH3  0   0.227   3.0683  -2.2271  -0.9007
 VOH  H11  H  HCH3  0   0.259   4.3442  -1.2365  -0.1710
 VOH  H12  H  HCH3  0   0.227   3.1822  -2.0831   0.8663

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
 VOH  CAB  OAI  single    1.412  0.020  1.412
 VOH  OAC  CAG  single    1.413  0.020  1.413
 VOH  OAI  CAL  single    1.347  0.020  1.347
 VOH  CAF  CAL  aromatic  1.382  0.020  1.382
 VOH  CAF  CAJ  aromatic  1.401  0.020  1.401
 VOH  CAG  CAJ  single    1.501  0.020  1.501
 VOH  CAL  CAK  aromatic  1.413  0.020  1.413
 VOH  CAJ  CAD  aromatic  1.380  0.020  1.380
 VOH  CAK  OAH  single    1.346  0.020  1.346
 VOH  CAK  CAE  aromatic  1.383  0.020  1.383
 VOH  CAD  CAE  aromatic  1.396  0.020  1.396
 VOH  CAA  OAH  single    1.412  0.020  1.412
 VOH  CAB  H1   single    0.970  0.020  1.090
 VOH  CAB  H2   single    0.970  0.020  1.090
 VOH  CAB  H3   single    0.970  0.020  1.090
 VOH  CAF  H4   single    0.930  0.020  1.080
 VOH  CAG  H5   single    0.970  0.020  1.090
 VOH  CAG  H6   single    0.970  0.020  1.090
 VOH  OAC  H7   single    0.850  0.020  0.980
 VOH  CAD  H8   single    0.930  0.020  1.080
 VOH  CAE  H9   single    0.930  0.020  1.080
 VOH  CAA  H10  single    0.970  0.020  1.090
 VOH  CAA  H11  single    0.970  0.020  1.090
 VOH  CAA  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
 VOH  H3   CAB  H2   108.71  3.000
 VOH  H3   CAB  H1   108.79  3.000
 VOH  H2   CAB  H1   108.72  3.000
 VOH  H3   CAB  OAI  111.98  3.000
 VOH  H2   CAB  OAI  112.02  3.000
 VOH  H1   CAB  OAI  106.52  3.000
 VOH  CAL  OAI  CAB  118.16  3.000
 VOH  CAK  CAL  CAF  119.64  3.000
 VOH  CAK  CAL  OAI  115.31  3.000
 VOH  CAF  CAL  OAI  125.05  3.000
 VOH  H4   CAF  CAJ  118.77  3.000
 VOH  H4   CAF  CAL  120.26  3.000
 VOH  CAJ  CAF  CAL  120.97  3.000
 VOH  CAD  CAJ  CAG  121.34  3.000
 VOH  CAD  CAJ  CAF  118.93  3.000
 VOH  CAG  CAJ  CAF  119.73  3.000
 VOH  H6   CAG  H5   106.60  3.000
 VOH  H6   CAG  OAC  110.76  3.000
 VOH  H5   CAG  OAC  111.76  3.000
 VOH  H6   CAG  CAJ  109.32  3.000
 VOH  H5   CAG  CAJ  109.03  3.000
 VOH  OAC  CAG  CAJ  109.30  3.000
 VOH  H7   OAC  CAG  107.89  3.000
 VOH  H8   CAD  CAE  119.07  3.000
 VOH  H8   CAD  CAJ  120.14  3.000
 VOH  CAE  CAD  CAJ  120.79  3.000
 VOH  H9   CAE  CAK  120.63  3.000
 VOH  H9   CAE  CAD  118.99  3.000
 VOH  CAK  CAE  CAD  120.38  3.000
 VOH  OAH  CAK  CAE  125.18  3.000
 VOH  CAE  CAK  CAL  119.28  3.000
 VOH  OAH  CAK  CAL  115.54  3.000
 VOH  CAA  OAH  CAK  118.02  3.000
 VOH  H12  CAA  H11  108.76  3.000
 VOH  H12  CAA  H10  108.63  3.000
 VOH  H11  CAA  H10  108.73  3.000
 VOH  H12  CAA  OAH  111.99  3.000
 VOH  H11  CAA  OAH  106.53  3.000
 VOH  H10  CAA  OAH  112.09  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
 VOH  CONST_01  CAD  CAJ  CAF  CAL    0.00   0.0  0
 VOH  CONST_02  CAD  CAE  CAK  CAL    0.00   0.0  0
 VOH  CONST_03  CAE  CAK  CAL  CAF    0.00   0.0  0
 VOH  CONST_04  CAE  CAD  CAJ  CAF    0.00   0.0  0
 VOH  CONST_05  CAK  CAL  CAF  CAJ    0.00   0.0  0
 VOH  CONST_06  CAK  CAE  CAD  CAJ    0.00   0.0  0
 VOH  CONST_07  CAJ  CAF  CAL  OAI  180.00   0.0  0
 VOH  CONST_08  CAE  CAK  CAL  OAI  180.00   0.0  0
 VOH  CONST_09  CAG  CAJ  CAF  CAL  180.00   0.0  0
 VOH  CONST_10  OAH  CAK  CAL  CAF  180.00   0.0  0
 VOH  CONST_11  CAE  CAD  CAJ  CAG  180.00   0.0  0
 VOH  CONST_12  OAH  CAK  CAE  CAD  180.00   0.0  0
 VOH  CONST_13  H9   CAE  CAK  CAL  180.00   0.0  0
 VOH  CONST_14  H8   CAD  CAJ  CAF  180.00   0.0  0
 VOH  CONST_15  H4   CAF  CAJ  CAD  180.00   0.0  0
 VOH  Var_01    CAF  CAL  OAI  CAB    0.92  30.0  2
 VOH  Var_02    OAC  CAG  CAJ  CAF   57.54  30.0  2
 VOH  Var_03    H1   CAB  OAI  CAL  179.86  30.0  3
 VOH  Var_04    H10  CAA  OAH  CAK   62.68  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
 VOH  plan-1  OAI  0.020
 VOH  plan-1  CAL  0.020
 VOH  plan-1  CAF  0.020
 VOH  plan-1  CAJ  0.020
 VOH  plan-1  CAG  0.020
 VOH  plan-1  CAD  0.020
 VOH  plan-1  CAE  0.020
 VOH  plan-1  CAK  0.020
 VOH  plan-1  OAH  0.020
 VOH  plan-1  H4   0.020
 VOH  plan-1  H8   0.020
 VOH  plan-1  H9   0.020

