# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:43:25 2022
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\CO)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
 N7I  N7I  4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol  ligand  25  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_N7I
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
 N7I  C1    C  CR16  0  -0.344   0.2704  -1.4539  -0.1186
 N7I  O1    O  OH1   0  -0.673   5.1401   0.2039   0.7326
 N7I  C2    C  CH3   0  -0.432  -2.9165   2.4138   0.2023
 N7I  O2    O  OH1   0  -0.628  -3.3458  -1.6515   0.1541
 N7I  C3    C  CR16  0  -0.321  -1.0152  -1.9664  -0.0337
 N7I  O3    O  O2    0  -0.490  -3.0270   1.0044   0.2088
 N7I  C4    C  CR6   0   0.267  -2.1092  -1.1227   0.0758
 N7I  C5    C  CR6   0   0.316  -1.9014   0.2654   0.0997
 N7I  C6    C  CR16  0  -0.451  -0.6149   0.7698   0.0155
 N7I  C7    C  CR6   0   0.151   0.4937  -0.0798  -0.0930
 N7I  C8    C  C1    0  -0.278   1.8260   0.5241  -0.1691
 N7I  C9    C  C1    0  -0.265   2.9986  -0.1096  -0.2213
 N7I  C10   C  CH2   0  -0.200   4.3070   0.5975  -0.3409
 N7I  H1    H  HCR6  0   0.247   1.0969  -2.1461  -0.2075
 N7I  HO1   H  HOH1  0   0.454   6.0353   0.4924   0.5338
 N7I  H2    H  HCH3  0   0.263  -3.9283   2.8042   0.2735
 N7I  H2A   H  HCH3  0   0.231  -2.3365   2.7785   1.0540
 N7I  H2B   H  HCH3  0   0.231  -2.4587   2.7792  -0.7203
 N7I  HO2   H  HOH1  0   0.473  -4.0044  -0.9497   0.2233
 N7I  H3    H  HCR6  0   0.267  -1.1767  -3.0373  -0.0553
 N7I  H6    H  HCR6  0   0.281  -0.4505   1.8401   0.0337
 N7I  H8    H  H     0   0.244   1.8356   1.6116  -0.1802
 N7I  H9    H  H     0   0.246   3.0479  -1.1952  -0.2041
 N7I  H10   H  HCH2  0   0.203   4.1414   1.6827  -0.3531
 N7I  H10A  H  HCH2  0   0.210   4.7655   0.3363  -1.3040

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
 N7I  C1   C3    aromatic  1.387  0.020  1.387
 N7I  C1   C7    aromatic  1.392  0.020  1.392
 N7I  O1   C10   single    1.415  0.020  1.415
 N7I  C2   O3    single    1.414  0.020  1.414
 N7I  O2   C4    single    1.347  0.020  1.347
 N7I  C3   C4    aromatic  1.386  0.020  1.386
 N7I  O3   C5    single    1.351  0.020  1.351
 N7I  C4   C5    aromatic  1.404  0.020  1.404
 N7I  C5   C6    aromatic  1.384  0.020  1.384
 N7I  C6   C7    aromatic  1.401  0.020  1.401
 N7I  C7   C8    single    1.465  0.020  1.465
 N7I  C8   C9    double    1.334  0.020  1.334
 N7I  C9   C10   single    1.492  0.020  1.492
 N7I  C1   H1    single    0.930  0.020  1.080
 N7I  O1   HO1   single    0.850  0.020  0.980
 N7I  C2   H2    single    0.970  0.020  1.090
 N7I  C2   H2A   single    0.970  0.020  1.090
 N7I  C2   H2B   single    0.970  0.020  1.090
 N7I  O2   HO2   single    0.850  0.020  0.980
 N7I  C3   H3    single    0.930  0.020  1.080
 N7I  C6   H6    single    0.930  0.020  1.080
 N7I  C8   H8    single    0.930  0.020  1.080
 N7I  C9   H9    single    0.930  0.020  1.080
 N7I  C10  H10   single    0.970  0.020  1.090
 N7I  C10  H10A  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
 N7I  H1    C1   C7   120.69  3.000
 N7I  H1    C1   C3   118.49  3.000
 N7I  C7    C1   C3   120.82  3.000
 N7I  HO1   O1   C10  107.93  3.000
 N7I  H2B   C2   H2A  108.90  3.000
 N7I  H2B   C2   H2   108.97  3.000
 N7I  H2A   C2   H2   108.85  3.000
 N7I  H2B   C2   O3   111.71  3.000
 N7I  H2A   C2   O3   111.75  3.000
 N7I  H2    C2   O3   106.56  3.000
 N7I  HO2   O2   C4   110.19  3.000
 N7I  H3    C3   C4   119.06  3.000
 N7I  H3    C3   C1   120.16  3.000
 N7I  C4    C3   C1   120.78  3.000
 N7I  C5    O3   C2   118.67  3.000
 N7I  C5    C4   C3   119.11  3.000
 N7I  C5    C4   O2   121.54  3.000
 N7I  C3    C4   O2   119.35  3.000
 N7I  C6    C5   C4   119.79  3.000
 N7I  C6    C5   O3   125.44  3.000
 N7I  C4    C5   O3   114.77  3.000
 N7I  H6    C6   C7   118.72  3.000
 N7I  H6    C6   C5   120.00  3.000
 N7I  C7    C6   C5   121.27  3.000
 N7I  C8    C7   C6   118.28  3.000
 N7I  C8    C7   C1   123.49  3.000
 N7I  C6    C7   C1   118.23  3.000
 N7I  H8    C8   C9   117.83  3.000
 N7I  H8    C8   C7   114.89  3.000
 N7I  C9    C8   C7   127.28  3.000
 N7I  H9    C9   C10  115.78  3.000
 N7I  H9    C9   C8   120.92  3.000
 N7I  C10   C9   C8   123.29  3.000
 N7I  H10A  C10  H10  106.76  3.000
 N7I  H10A  C10  C9   108.89  3.000
 N7I  H10   C10  C9   109.70  3.000
 N7I  H10A  C10  O1   110.70  3.000
 N7I  H10   C10  O1   111.86  3.000
 N7I  C9    C10  O1   108.88  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
 N7I  CONST_01  C5   C4  C3   C1     0.00   0.0  0
 N7I  CONST_02  C5   C6  C7   C1     0.00   0.0  0
 N7I  CONST_03  C6   C7  C1   C3     0.00   0.0  0
 N7I  CONST_04  C6   C5  C4   C3     0.00   0.0  0
 N7I  CONST_05  C7   C1  C3   C4     0.00   0.0  0
 N7I  CONST_06  C7   C6  C5   C4     0.00   0.0  0
 N7I  CONST_07  O2   C4  C3   C1   180.00   0.0  0
 N7I  CONST_08  C6   C5  C4   O2   180.00   0.0  0
 N7I  CONST_09  C8   C7  C1   C3   180.00   0.0  0
 N7I  CONST_10  O3   C5  C4   C3   180.00   0.0  0
 N7I  CONST_11  C7   C6  C5   O3   180.00   0.0  0
 N7I  CONST_12  C8   C7  C6   C5   180.00   0.0  0
 N7I  CONST_13  H6   C6  C7   C1   180.00   0.0  0
 N7I  CONST_14  H1   C1  C3   C4   180.00   0.0  0
 N7I  CONST_15  H3   C3  C4   C5   180.00   0.0  0
 N7I  Var_01    C9   C8  C7   C1    -2.69  30.0  2
 N7I  Var_02    C4   C5  O3   C2  -178.23  30.0  2
 N7I  Var_03    C10  C9  C8   C7   178.01   0.0  2
 N7I  Var_04    H2   C2  O3   C5   178.57  30.0  3
 N7I  Var_05    C8   C9  C10  O1   124.02  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
 N7I  plan-1  C1   0.020
 N7I  plan-1  O2   0.020
 N7I  plan-1  C3   0.020
 N7I  plan-1  O3   0.020
 N7I  plan-1  C4   0.020
 N7I  plan-1  C5   0.020
 N7I  plan-1  C6   0.020
 N7I  plan-1  C7   0.020
 N7I  plan-1  C8   0.020
 N7I  plan-1  H1   0.020
 N7I  plan-1  H3   0.020
 N7I  plan-1  H6   0.020
 N7I  plan-2  C7   0.020
 N7I  plan-2  C8   0.020
 N7I  plan-2  C9   0.020
 N7I  plan-2  C10  0.020
 N7I  plan-2  H8   0.020
 N7I  plan-2  H9   0.020

