# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 14:17:28 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 5-(aminomethyl)-2-methoxyphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CN)cc1O
#
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
 47G  47G  5-(aminomethyl)-2-methoxyphenol  ligand  22  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_47G
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
 47G  C4   C  CR6   0   0.066   1.5638  -0.0108   0.2108
 47G  C5   C  CR16  0  -0.315   0.8996  -1.1943  -0.0679
 47G  C6   C  CH2   0  -0.326   3.0687   0.0657   0.2975
 47G  C7   C  CH3   0  -0.429  -3.3284  -1.1825  -0.1645
 47G  O    O  OH1   0  -0.635  -1.2605   2.2537   0.6282
 47G  C2   C  CR6   0   0.292  -0.5737   1.1137   0.4013
 47G  C1   C  CR6   0   0.279  -1.2372  -0.0921   0.1180
 47G  O1   O  O2    0  -0.491  -2.5876  -0.0075   0.0931
 47G  C3   C  CR16  0  -0.390   0.8083   1.1406   0.4403
 47G  C    C  CR16  0  -0.363  -0.4933  -1.2360  -0.1147
 47G  N    N  NH2   0  -0.796   3.7224  -1.0014  -0.4376
 47G  H1   H  HCR6  0   0.246   1.4636  -2.0968  -0.2591
 47G  H2   H  HCH2  0   0.211   3.3824   1.0726  -0.0113
 47G  H3   H  HCH2  0   0.238   3.3638  -0.0252   1.3476
 47G  H4   H  HCH3  0   0.229  -3.1466  -1.9495   0.5928
 47G  H5   H  HCH3  0   0.260  -4.3780  -0.9014  -0.1367
 47G  H6   H  HCH3  0   0.229  -3.0997  -1.5992  -1.1489
 47G  H7   H  HOH1  0   0.470  -2.2085   2.0896   0.5566
 47G  H8   H  HCR6  0   0.252   1.3038   2.0821   0.6525
 47G  H9   H  HCR6  0   0.277  -0.9818  -2.1750  -0.3402
 47G  H10  H  HNH2  0   0.343   3.5957  -0.8562  -1.4315
 47G  H11  H  HNH2  0   0.354   4.7195  -0.9552  -0.2734

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
 47G  N   C6   single    1.451  0.020  1.451
 47G  O   C2   single    1.350  0.020  1.350
 47G  C3  C2   aromatic  1.383  0.020  1.383
 47G  C3  C4   aromatic  1.396  0.020  1.396
 47G  C2  C1   aromatic  1.405  0.020  1.405
 47G  C6  C4   single    1.509  0.020  1.509
 47G  C4  C5   aromatic  1.385  0.020  1.385
 47G  C1  O1   single    1.353  0.020  1.353
 47G  C1  C    aromatic  1.384  0.020  1.384
 47G  C5  C    aromatic  1.394  0.020  1.394
 47G  O1  C7   single    1.413  0.020  1.413
 47G  C5  H1   single    0.930  0.020  1.080
 47G  C6  H2   single    0.970  0.020  1.090
 47G  C6  H3   single    0.970  0.020  1.090
 47G  C7  H4   single    0.970  0.020  1.090
 47G  C7  H5   single    0.970  0.020  1.090
 47G  C7  H6   single    0.970  0.020  1.090
 47G  O   H7   single    0.850  0.020  0.980
 47G  C3  H8   single    0.930  0.020  1.080
 47G  C   H9   single    0.930  0.020  1.080
 47G  N   H10  single    0.890  0.020  1.040
 47G  N   H11  single    0.890  0.020  1.040

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
 47G  C3   C4  C6   119.23  3.000
 47G  C6   C4  C5   122.20  3.000
 47G  C3   C4  C5   118.56  3.000
 47G  H1   C5  C    119.35  3.000
 47G  H1   C5  C4   119.90  3.000
 47G  C    C5  C4   120.75  3.000
 47G  H3   C6  H2   105.58  3.000
 47G  H3   C6  N    107.66  3.000
 47G  H2   C6  N    113.75  3.000
 47G  H3   C6  C4   108.65  3.000
 47G  H2   C6  C4   108.35  3.000
 47G  N    C6  C4   112.51  3.000
 47G  H6   C7  H5   108.88  3.000
 47G  H6   C7  H4   108.76  3.000
 47G  H5   C7  H4   108.92  3.000
 47G  H6   C7  O1   111.81  3.000
 47G  H5   C7  O1   106.65  3.000
 47G  H4   C7  O1   111.72  3.000
 47G  H7   O   C2   110.11  3.000
 47G  C3   C2  C1   119.62  3.000
 47G  C1   C2  O    121.22  3.000
 47G  C3   C2  O    119.16  3.000
 47G  C    C1  O1   125.79  3.000
 47G  C    C1  C2   119.30  3.000
 47G  O1   C1  C2   114.91  3.000
 47G  C1   O1  C7   118.33  3.000
 47G  H8   C3  C2   118.61  3.000
 47G  H8   C3  C4   120.05  3.000
 47G  C2   C3  C4   121.34  3.000
 47G  H9   C   C1   120.63  3.000
 47G  H9   C   C5   118.94  3.000
 47G  C1   C   C5   120.43  3.000
 47G  H11  N   H10  106.03  3.000
 47G  H11  N   C6   109.16  3.000
 47G  H10  N   C6   109.60  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
 47G  CONST_01  C1   C2  C3  C4     0.00   0.0  0
 47G  CONST_02  C1   C   C5  C4     0.00   0.0  0
 47G  CONST_03  C2   C3  C4  C5     0.00   0.0  0
 47G  CONST_04  C2   C1  C   C5     0.00   0.0  0
 47G  CONST_05  C    C1  C2  C3     0.00   0.0  0
 47G  CONST_06  C    C5  C4  C3     0.00   0.0  0
 47G  CONST_07  O    C2  C3  C4   180.00   0.0  0
 47G  CONST_08  O1   C1  C   C5   180.00   0.0  0
 47G  CONST_09  C2   C3  C4  C6   180.00   0.0  0
 47G  CONST_10  C    C5  C4  C6   180.00   0.0  0
 47G  CONST_11  C    C1  C2  O    180.00   0.0  0
 47G  CONST_12  C3   C2  C1  O1   180.00   0.0  0
 47G  CONST_13  H9   C   C5  C4   180.00   0.0  0
 47G  CONST_14  H8   C3  C4  C5   180.00   0.0  0
 47G  CONST_15  H1   C5  C   C1   180.00   0.0  0
 47G  Var_01    N    C6  C4  C5    23.31  30.0  2
 47G  Var_02    C2   C1  O1  C7  -179.03  30.0  2
 47G  Var_03    H10  N   C6  C4    69.68  30.0  3
 47G  Var_04    H4   C7  O1  C1    60.86  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
 47G  plan-1  C4  0.020
 47G  plan-1  C5  0.020
 47G  plan-1  C6  0.020
 47G  plan-1  O   0.020
 47G  plan-1  C2  0.020
 47G  plan-1  C1  0.020
 47G  plan-1  O1  0.020
 47G  plan-1  C3  0.020
 47G  plan-1  C   0.020
 47G  plan-1  H1  0.020
 47G  plan-1  H8  0.020
 47G  plan-1  H9  0.020

