# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:09:21 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2,6-dimethoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(OC)c1O
#
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
 3DM  3DM  '2,6-dimethoxyphenol      '  ligand  21  11  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3DM
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
 3DM  O1   O  OH1   0  -0.627   0.0861  -1.9472  -0.1774
 3DM  C1   C  CR6   0   0.179   0.0378  -0.5989  -0.1012
 3DM  C2   C  CR6   0   0.315   1.2446   0.1038  -0.0582
 3DM  O2   O  O2    0  -0.467   2.3560  -0.6579  -0.1004
 3DM  C7   C  CH3   0  -0.435   3.6079  -0.0060  -0.0475
 3DM  C3   C  CR16  0  -0.403   1.2323   1.4945   0.0214
 3DM  C4   C  CR16  0  -0.258   0.0214   2.1705   0.0552
 3DM  C5   C  CR16  0  -0.400  -1.1843   1.4870   0.0130
 3DM  C6   C  CR6   0   0.308  -1.1723   0.0982  -0.0662
 3DM  O3   O  O2    0  -0.493  -2.2700  -0.6898  -0.1164
 3DM  C8   C  CH3   0  -0.429  -3.5427  -0.0759  -0.0901
 3DM  HO1  H  HOH1  0   0.469  -0.8111  -2.2999  -0.2100
 3DM  H7   H  HCH3  0   0.258   4.3652  -0.7846  -0.0952
 3DM  H7A  H  HCH3  0   0.226   3.7513   0.6752  -0.8906
 3DM  H7B  H  HCH3  0   0.226   3.7378   0.5552   0.8818
 3DM  H3   H  HCR6  0   0.277   2.1538   2.0586   0.0577
 3DM  H4   H  HCR6  0   0.256   0.0187   3.2504   0.1151
 3DM  H5   H  HCR6  0   0.277  -2.1139   2.0385   0.0425
 3DM  H8   H  HCH3  0   0.229  -3.7044   0.4810   0.8363
 3DM  H8A  H  HCH3  0   0.229  -3.6843   0.5991  -0.9376
 3DM  H8B  H  HCH3  0   0.261  -4.2751  -0.8765  -0.1519

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
 3DM  C1  O1   single    1.351  0.020  1.351
 3DM  O1  HO1  single    0.850  0.020  0.980
 3DM  C2  C1   aromatic  1.397  0.020  1.397
 3DM  C1  C6   aromatic  1.397  0.020  1.397
 3DM  O2  C2   single    1.348  0.020  1.348
 3DM  C3  C2   aromatic  1.393  0.020  1.393
 3DM  C7  O2   single    1.412  0.020  1.412
 3DM  C7  H7   single    0.970  0.020  1.090
 3DM  C7  H7A  single    0.970  0.020  1.090
 3DM  C7  H7B  single    0.970  0.020  1.090
 3DM  C3  C4   aromatic  1.387  0.020  1.387
 3DM  C3  H3   single    0.930  0.020  1.080
 3DM  C4  C5   aromatic  1.387  0.020  1.387
 3DM  C4  H4   single    0.930  0.020  1.080
 3DM  C5  C6   aromatic  1.391  0.020  1.391
 3DM  C5  H5   single    0.930  0.020  1.080
 3DM  C6  O3   single    1.352  0.020  1.352
 3DM  O3  C8   single    1.413  0.020  1.413
 3DM  C8  H8   single    0.970  0.020  1.090
 3DM  C8  H8A  single    0.970  0.020  1.090
 3DM  C8  H8B  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
 3DM  HO1  O1  C1   109.48  3.000
 3DM  C6   C1  C2   119.77  3.000
 3DM  C6   C1  O1   122.02  3.000
 3DM  C2   C1  O1   118.21  3.000
 3DM  C3   C2  O2   124.97  3.000
 3DM  C3   C2  C1   119.75  3.000
 3DM  O2   C2  C1   115.28  3.000
 3DM  C7   O2  C2   117.96  3.000
 3DM  H7B  C7  H7A  108.67  3.000
 3DM  H7B  C7  H7   108.79  3.000
 3DM  H7A  C7  H7   108.73  3.000
 3DM  H7B  C7  O2   111.96  3.000
 3DM  H7A  C7  O2   112.02  3.000
 3DM  H7   C7  O2   106.57  3.000
 3DM  H3   C3  C4   119.27  3.000
 3DM  H3   C3  C2   121.02  3.000
 3DM  C4   C3  C2   119.71  3.000
 3DM  H4   C4  C5   119.45  3.000
 3DM  H4   C4  C3   119.34  3.000
 3DM  C5   C4  C3   121.20  3.000
 3DM  H5   C5  C6   121.21  3.000
 3DM  H5   C5  C4   119.69  3.000
 3DM  C6   C5  C4   119.10  3.000
 3DM  O3   C6  C5   125.24  3.000
 3DM  O3   C6  C1   114.30  3.000
 3DM  C5   C6  C1   120.47  3.000
 3DM  C8   O3  C6   118.50  3.000
 3DM  H8B  C8  H8A  108.88  3.000
 3DM  H8B  C8  H8   108.89  3.000
 3DM  H8A  C8  H8   108.87  3.000
 3DM  H8B  C8  O3   106.61  3.000
 3DM  H8A  C8  O3   111.76  3.000
 3DM  H8   C8  O3   111.74  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
 3DM  CONST_01  C4  C3  C2  C1     0.00   0.0  0
 3DM  CONST_02  C4  C5  C6  C1     0.00   0.0  0
 3DM  CONST_03  C5  C6  C1  C2     0.00   0.0  0
 3DM  CONST_04  C5  C4  C3  C2     0.00   0.0  0
 3DM  CONST_05  C6  C1  C2  C3     0.00   0.0  0
 3DM  CONST_06  C6  C5  C4  C3     0.00   0.0  0
 3DM  CONST_07  C3  C2  C1  O1   180.00   0.0  0
 3DM  CONST_08  C5  C6  C1  O1   180.00   0.0  0
 3DM  CONST_09  O3  C6  C1  C2   180.00   0.0  0
 3DM  CONST_10  C6  C1  C2  O2   180.00   0.0  0
 3DM  CONST_11  C4  C3  C2  O2   180.00   0.0  0
 3DM  CONST_12  O3  C6  C5  C4   180.00   0.0  0
 3DM  CONST_13  H3  C3  C2  C1   180.00   0.0  0
 3DM  CONST_14  H5  C5  C6  C1   180.00   0.0  0
 3DM  CONST_15  H4  C4  C3  C2   180.00   0.0  0
 3DM  Var_01    C3  C2  O2  C7     0.65  30.0  2
 3DM  Var_02    H7  C7  O2  C2  -179.91  30.0  3
 3DM  Var_03    H8  C8  O3  C6   -61.85  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
 3DM  plan-1  O1  0.020
 3DM  plan-1  C1  0.020
 3DM  plan-1  C2  0.020
 3DM  plan-1  O2  0.020
 3DM  plan-1  C3  0.020
 3DM  plan-1  C4  0.020
 3DM  plan-1  C5  0.020
 3DM  plan-1  C6  0.020
 3DM  plan-1  O3  0.020
 3DM  plan-1  H3  0.020
 3DM  plan-1  H4  0.020
 3DM  plan-1  H5  0.020

