# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 19:34:52 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC/C=C/c1ccc(O)c(OC)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
 C9M  C9M  2-methoxy-4-[(1E)-3-methoxyprop-1-en-1-yl]phenol  ligand  28  14  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C9M
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
 C9M  C2   C  CR6   0   0.267   2.6310  -1.1107  -0.0866
 C9M  O12  O  OH1   0  -0.628   3.8822  -1.5992  -0.1866
 C9M  C3   C  CR16  0  -0.321   1.5678  -1.9894   0.0502
 C9M  C4   C  CR16  0  -0.344   0.2681  -1.5190   0.1594
 C9M  C5   C  CR6   0   0.151  -0.0007  -0.1529   0.1307
 C9M  C7   C  C1    0  -0.278  -1.3502   0.4066   0.2338
 C9M  C8   C  C1    0  -0.275  -2.4989  -0.2670   0.3121
 C9M  C9   C  CH2   0  -0.182  -3.8234   0.4001   0.4698
 C9M  O10  O  O2    0  -0.486  -4.6825  -0.0259  -0.5633
 C9M  C11  C  CH3   0  -0.396  -5.9836   0.4847  -0.4238
 C9M  C6   C  CR16  0  -0.451   1.0767   0.7323  -0.0048
 C9M  C1   C  CR6   0   0.316   2.3771   0.2698  -0.1129
 C9M  O13  O  O2    0  -0.490   3.4758   1.0442  -0.2464
 C9M  C14  C  CH3   0  -0.432   3.3194   2.4492  -0.2509
 C9M  H1   H  HOH1  0   0.473   4.5158  -0.8767  -0.2746
 C9M  H2   H  HCR6  0   0.267   1.7649  -3.0542   0.0743
 C9M  H3   H  HCR6  0   0.248  -0.5339  -2.2368   0.2690
 C9M  H4   H  H     0   0.246  -1.3964   1.4930   0.2450
 C9M  H5   H  H     0   0.249  -2.5118  -1.3532   0.2969
 C9M  H6   H  HCH2  0   0.208  -4.2528   0.1365   1.4489
 C9M  H7   H  HCH2  0   0.212  -3.7041   1.4931   0.4618
 C9M  H8   H  HCH3  0   0.203  -6.4528   0.1678   0.5158
 C9M  H9   H  HCH3  0   0.203  -6.0036   1.5808  -0.4547
 C9M  H10  H  HCH3  0   0.234  -6.5839   0.1077  -1.2514
 C9M  H11  H  HCR6  0   0.281   0.8770   1.7966  -0.0246
 C9M  H12  H  HCH3  0   0.263   4.3168   2.8713  -0.3426
 C9M  H13  H  HCH3  0   0.231   2.7141   2.7873  -1.0959
 C9M  H14  H  HCH3  0   0.231   2.8660   2.8084   0.6762

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
 C9M  O12  C2   single    1.347  0.020  1.347
 C9M  O13  C14  single    1.414  0.020  1.414
 C9M  O13  C1   single    1.351  0.020  1.351
 C9M  C2   C3   aromatic  1.386  0.020  1.386
 C9M  C2   C1   aromatic  1.404  0.020  1.404
 C9M  C3   C4   aromatic  1.387  0.020  1.387
 C9M  C1   C6   aromatic  1.384  0.020  1.384
 C9M  C4   C5   aromatic  1.393  0.020  1.393
 C9M  C6   C5   aromatic  1.401  0.020  1.401
 C9M  C5   C7   single    1.464  0.020  1.464
 C9M  C7   C8   double    1.334  0.020  1.334
 C9M  C8   C9   single    1.491  0.020  1.491
 C9M  C9   O10  single    1.410  0.020  1.410
 C9M  O10  C11  single    1.405  0.020  1.405
 C9M  O12  H1   single    0.850  0.020  0.980
 C9M  C3   H2   single    0.930  0.020  1.080
 C9M  C4   H3   single    0.930  0.020  1.080
 C9M  C7   H4   single    0.930  0.020  1.080
 C9M  C8   H5   single    0.930  0.020  1.080
 C9M  C9   H6   single    0.970  0.020  1.090
 C9M  C9   H7   single    0.970  0.020  1.090
 C9M  C11  H8   single    0.970  0.020  1.090
 C9M  C11  H9   single    0.970  0.020  1.090
 C9M  C11  H10  single    0.970  0.020  1.090
 C9M  C6   H11  single    0.930  0.020  1.080
 C9M  C14  H12  single    0.970  0.020  1.090
 C9M  C14  H13  single    0.970  0.020  1.090
 C9M  C14  H14  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
 C9M  C1   C2   C3   119.11  3.000
 C9M  C1   C2   O12  121.55  3.000
 C9M  C3   C2   O12  119.34  3.000
 C9M  H1   O12  C2   110.20  3.000
 C9M  H2   C3   C4   120.16  3.000
 C9M  H2   C3   C2   119.07  3.000
 C9M  C4   C3   C2   120.78  3.000
 C9M  H3   C4   C5   120.66  3.000
 C9M  H3   C4   C3   118.53  3.000
 C9M  C5   C4   C3   120.81  3.000
 C9M  C6   C5   C7   118.30  3.000
 C9M  C7   C5   C4   123.44  3.000
 C9M  C6   C5   C4   118.26  3.000
 C9M  H4   C7   C8   117.86  3.000
 C9M  H4   C7   C5   114.93  3.000
 C9M  C8   C7   C5   127.21  3.000
 C9M  H5   C8   C9   115.98  3.000
 C9M  H5   C8   C7   120.95  3.000
 C9M  C9   C8   C7   123.04  3.000
 C9M  H7   C9   H6   106.67  3.000
 C9M  H7   C9   O10  111.18  3.000
 C9M  H6   C9   O10  109.98  3.000
 C9M  H7   C9   C8   110.33  3.000
 C9M  H6   C9   C8   109.47  3.000
 C9M  O10  C9   C8   109.18  3.000
 C9M  C11  O10  C9   112.45  3.000
 C9M  H10  C11  H9   108.32  3.000
 C9M  H10  C11  H8   108.36  3.000
 C9M  H9   C11  H8   107.76  3.000
 C9M  H10  C11  O10  108.00  3.000
 C9M  H9   C11  O10  112.17  3.000
 C9M  H8   C11  O10  112.10  3.000
 C9M  H11  C6   C1   120.00  3.000
 C9M  H11  C6   C5   118.74  3.000
 C9M  C1   C6   C5   121.25  3.000
 C9M  O13  C1   C6   125.46  3.000
 C9M  C6   C1   C2   119.80  3.000
 C9M  O13  C1   C2   114.74  3.000
 C9M  C14  O13  C1   118.69  3.000
 C9M  H14  C14  H13  108.93  3.000
 C9M  H14  C14  H12  108.95  3.000
 C9M  H13  C14  H12  108.84  3.000
 C9M  H14  C14  O13  111.70  3.000
 C9M  H13  C14  O13  111.78  3.000
 C9M  H12  C14  O13  106.54  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
 C9M  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 C9M  CONST_02  C5   C6   C1   C2     0.00   0.0  0
 C9M  CONST_03  C6   C1   C2   C3     0.00   0.0  0
 C9M  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 C9M  CONST_05  C1   C2   C3   C4     0.00   0.0  0
 C9M  CONST_06  C1   C6   C5   C4     0.00   0.0  0
 C9M  CONST_07  C4   C3   C2   O12  180.00   0.0  0
 C9M  CONST_08  C6   C1   C2   O12  180.00   0.0  0
 C9M  CONST_09  O13  C1   C2   C3   180.00   0.0  0
 C9M  CONST_10  C7   C5   C4   C3   180.00   0.0  0
 C9M  CONST_11  O13  C1   C6   C5   180.00   0.0  0
 C9M  CONST_12  C1   C6   C5   C7   180.00   0.0  0
 C9M  CONST_13  H3   C4   C3   C2   180.00   0.0  0
 C9M  CONST_14  H11  C6   C1   C2   180.00   0.0  0
 C9M  CONST_15  H2   C3   C4   C5   180.00   0.0  0
 C9M  Var_01    C8   C7   C5   C4    -2.94  30.0  2
 C9M  Var_02    C9   C8   C7   C5   177.46   0.0  2
 C9M  Var_03    H12  C14  O13  C1   178.63  30.0  3
 C9M  Var_04    O10  C9   C8   C7   125.11  30.0  3
 C9M  Var_05    H8   C11  O10  C9   -60.36  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
 C9M  plan-1  C2   0.020
 C9M  plan-1  O12  0.020
 C9M  plan-1  C3   0.020
 C9M  plan-1  C4   0.020
 C9M  plan-1  C5   0.020
 C9M  plan-1  C7   0.020
 C9M  plan-1  C6   0.020
 C9M  plan-1  C1   0.020
 C9M  plan-1  O13  0.020
 C9M  plan-1  H2   0.020
 C9M  plan-1  H3   0.020
 C9M  plan-1  H11  0.020
 C9M  plan-2  C5   0.020
 C9M  plan-2  C7   0.020
 C9M  plan-2  C8   0.020
 C9M  plan-2  C9   0.020
 C9M  plan-2  H4   0.020
 C9M  plan-2  H5   0.020

