# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:44:02 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 2-methoxy-4-[(E)-prop-1-enyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(/C=C/C)ccc1O
#
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
 H7Y  H7Y  2-methoxy-4-[(E)-prop-1-enyl]phenol  ligand  24  12  .  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_H7Y
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
 H7Y  CAA   C  CH3   0  -0.706   4.8257  -0.5275  -0.0086
 H7Y  CAD   C  C1    0  -0.237   3.4958   0.1479  -0.0429
 H7Y  CAE   C  C1    0  -0.282   2.3271  -0.4970  -0.0397
 H7Y  CAJ   C  CR6   0   0.152   0.9863   0.0950  -0.0745
 H7Y  CAH   C  CR16  0  -0.455  -0.1197  -0.7636  -0.0236
 H7Y  CAF   C  CR16  0  -0.349   0.7491   1.4649  -0.1566
 H7Y  CAG   C  CR16  0  -0.320  -0.5451   1.9631  -0.1857
 H7Y  CAK   C  CR6   0   0.261  -1.6359   1.1100  -0.1340
 H7Y  OAC   O  OH1   0  -0.631  -2.8814   1.6263  -0.1640
 H7Y  CAL   C  CR6   0   0.316  -1.4146  -0.2732  -0.0514
 H7Y  OAI   O  O2    0  -0.490  -2.5370  -1.0245  -0.0047
 H7Y  CAB   C  CH3   0  -0.432  -2.4094  -2.4305   0.0672
 H7Y  HAA1  H  HCH3  0   0.237   4.7284  -1.6127   0.0215
 H7Y  HAA2  H  HCH3  0   0.239   5.4230  -0.2645  -0.8847
 H7Y  HAA3  H  HCH3  0   0.238   5.4044  -0.2131   0.8630
 H7Y  HAD   H  H     0   0.239   3.5190   1.2338  -0.0708
 H7Y  HAE   H  H     0   0.236   2.3477  -1.5840  -0.0068
 H7Y  HAH   H  HCR6  0   0.279   0.0534  -1.8307   0.0409
 H7Y  HAF   H  HCR6  0   0.245   1.5717   2.1662  -0.2002
 H7Y  HAG   H  HCR6  0   0.265  -0.7149   3.0310  -0.2492
 H7Y  HAC   H  HOH1  0   0.472  -3.5355   0.9182  -0.1258
 H7Y  HAB1  H  HCH3  0   0.263  -3.4188  -2.8331   0.0805
 H7Y  HAB2  H  HCH3  0   0.231  -1.8781  -2.8330  -0.7990
 H7Y  HAB3  H  HCH3  0   0.231  -1.8912  -2.7441   0.9771

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
 H7Y  CAA  CAD   single    1.492  0.020  1.492
 H7Y  CAD  CAE   double    1.335  0.020  1.335
 H7Y  CAE  CAJ   single    1.466  0.020  1.466
 H7Y  CAJ  CAH   aromatic  1.401  0.020  1.401
 H7Y  CAJ  CAF   aromatic  1.393  0.020  1.393
 H7Y  CAH  CAL   aromatic  1.385  0.020  1.385
 H7Y  CAF  CAG   aromatic  1.387  0.020  1.387
 H7Y  CAG  CAK   aromatic  1.386  0.020  1.386
 H7Y  CAK  OAC   single    1.349  0.020  1.349
 H7Y  CAK  CAL   aromatic  1.403  0.020  1.403
 H7Y  CAL  OAI   single    1.351  0.020  1.351
 H7Y  OAI  CAB   single    1.414  0.020  1.414
 H7Y  CAA  HAA1  single    0.970  0.020  1.090
 H7Y  CAA  HAA2  single    0.970  0.020  1.090
 H7Y  CAA  HAA3  single    0.970  0.020  1.090
 H7Y  CAD  HAD   single    0.930  0.020  1.080
 H7Y  CAE  HAE   single    0.930  0.020  1.080
 H7Y  CAH  HAH   single    0.930  0.020  1.080
 H7Y  CAF  HAF   single    0.930  0.020  1.080
 H7Y  CAG  HAG   single    0.930  0.020  1.080
 H7Y  OAC  HAC   single    0.850  0.020  0.980
 H7Y  CAB  HAB1  single    0.970  0.020  1.090
 H7Y  CAB  HAB2  single    0.970  0.020  1.090
 H7Y  CAB  HAB3  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
 H7Y  HAA3  CAA  HAA2  106.31  3.000
 H7Y  HAA3  CAA  HAA1  108.17  3.000
 H7Y  HAA2  CAA  HAA1  108.10  3.000
 H7Y  HAA3  CAA  CAD   111.11  3.000
 H7Y  HAA2  CAA  CAD   111.10  3.000
 H7Y  HAA1  CAA  CAD   111.83  3.000
 H7Y  HAD   CAD  CAE   120.11  3.000
 H7Y  HAD   CAD  CAA   115.72  3.000
 H7Y  CAE   CAD  CAA   124.17  3.000
 H7Y  HAE   CAE  CAJ   114.93  3.000
 H7Y  HAE   CAE  CAD   117.80  3.000
 H7Y  CAJ   CAE  CAD   127.27  3.000
 H7Y  CAF   CAJ  CAH   118.06  3.000
 H7Y  CAF   CAJ  CAE   123.66  3.000
 H7Y  CAH   CAJ  CAE   118.27  3.000
 H7Y  HAH   CAH  CAL   119.97  3.000
 H7Y  HAH   CAH  CAJ   118.67  3.000
 H7Y  CAL   CAH  CAJ   121.36  3.000
 H7Y  HAF   CAF  CAG   118.42  3.000
 H7Y  HAF   CAF  CAJ   120.70  3.000
 H7Y  CAG   CAF  CAJ   120.89  3.000
 H7Y  HAG   CAG  CAK   119.06  3.000
 H7Y  HAG   CAG  CAF   120.10  3.000
 H7Y  CAK   CAG  CAF   120.84  3.000
 H7Y  CAL   CAK  OAC   121.62  3.000
 H7Y  CAL   CAK  CAG   119.00  3.000
 H7Y  OAC   CAK  CAG   119.37  3.000
 H7Y  HAC   OAC  CAK   110.14  3.000
 H7Y  OAI   CAL  CAK   114.78  3.000
 H7Y  OAI   CAL  CAH   125.38  3.000
 H7Y  CAK   CAL  CAH   119.85  3.000
 H7Y  CAB   OAI  CAL   118.67  3.000
 H7Y  HAB3  CAB  HAB2  108.88  3.000
 H7Y  HAB3  CAB  HAB1  108.89  3.000
 H7Y  HAB2  CAB  HAB1  108.95  3.000
 H7Y  HAB3  CAB  OAI   111.75  3.000
 H7Y  HAB2  CAB  OAI   111.71  3.000
 H7Y  HAB1  CAB  OAI   106.58  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
 H7Y  CONST_01  CAK   CAL  CAH  CAJ     0.00   0.0  0
 H7Y  CONST_02  CAK   CAG  CAF  CAJ     0.00   0.0  0
 H7Y  CONST_03  CAG   CAF  CAJ  CAH     0.00   0.0  0
 H7Y  CONST_04  CAG   CAK  CAL  CAH     0.00   0.0  0
 H7Y  CONST_05  CAL   CAH  CAJ  CAF     0.00   0.0  0
 H7Y  CONST_06  CAL   CAK  CAG  CAF     0.00   0.0  0
 H7Y  CONST_07  CAL   CAH  CAJ  CAE   180.00   0.0  0
 H7Y  CONST_08  CAG   CAF  CAJ  CAE   180.00   0.0  0
 H7Y  CONST_09  OAI   CAL  CAH  CAJ   180.00   0.0  0
 H7Y  CONST_10  OAC   CAK  CAL  CAH   180.00   0.0  0
 H7Y  CONST_11  OAC   CAK  CAG  CAF   180.00   0.0  0
 H7Y  CONST_12  OAI   CAL  CAK  CAG   180.00   0.0  0
 H7Y  CONST_13  HAG   CAG  CAF  CAJ   180.00   0.0  0
 H7Y  CONST_14  HAF   CAF  CAJ  CAH   180.00   0.0  0
 H7Y  CONST_15  HAH   CAH  CAJ  CAF   180.00   0.0  0
 H7Y  Var_01    CAH   CAJ  CAE  CAD  -178.11  30.0  2
 H7Y  Var_02    CAJ   CAE  CAD  CAA  -179.87   0.0  2
 H7Y  Var_03    HAB1  CAB  OAI  CAL  -179.20  30.0  3
 H7Y  Var_04    HAA1  CAA  CAD  CAE    -0.12  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
 H7Y  plan-1  CAE  0.020
 H7Y  plan-1  CAJ  0.020
 H7Y  plan-1  CAH  0.020
 H7Y  plan-1  CAF  0.020
 H7Y  plan-1  CAG  0.020
 H7Y  plan-1  CAK  0.020
 H7Y  plan-1  OAC  0.020
 H7Y  plan-1  CAL  0.020
 H7Y  plan-1  OAI  0.020
 H7Y  plan-1  HAH  0.020
 H7Y  plan-1  HAF  0.020
 H7Y  plan-1  HAG  0.020
 H7Y  plan-2  CAA  0.020
 H7Y  plan-2  CAD  0.020
 H7Y  plan-2  CAE  0.020
 H7Y  plan-2  CAJ  0.020
 H7Y  plan-2  HAD  0.020
 H7Y  plan-2  HAE  0.020

