# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:40:40 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 2-amino-4-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(O)c(N)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
 2AC  2AC  '2-amino-4-methylphenol   '  ligand  18  9  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2AC
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
 2AC  N    N  NH2   0  -0.816  -1.8507   0.1280  -1.6414
 2AC  O    O  OH1   0  -0.690   0.7193  -0.0459  -2.4701
 2AC  C1   C  CR6   0   0.311  -0.8326   0.0236  -0.7076
 2AC  C2   C  CR6   0   0.114   0.5053  -0.0496  -1.1291
 2AC  C3   C  CR16  0  -0.274   1.5235  -0.1226  -0.1950
 2AC  C4   C  CR16  0  -0.325   1.2431  -0.1007   1.1685
 2AC  C5   C  CR6   0   0.007  -0.0690  -0.0067   1.6121
 2AC  C6   C  CR16  0  -0.289  -1.0876   0.0525   0.6617
 2AC  C8   C  CH3   0  -0.715  -0.3922   0.0545   3.0785
 2AC  HN1  H  HNH2  0   0.371  -1.6606  -0.3028  -2.5327
 2AC  HN2  H  HNH2  0   0.367  -2.7601  -0.1366  -1.2975
 2AC  HO   H  HOH1  0   0.461   1.5985  -0.3863  -2.6647
 2AC  H3   H  HCR6  0   0.257   2.5515  -0.2020  -0.5327
 2AC  H4   H  HCR6  0   0.251   2.0555  -0.1726   1.8808
 2AC  H6   H  HCR6  0   0.252  -2.1206   0.1023   0.9922
 2AC  H81  H  HCH3  0   0.257  -0.5024   1.0877   3.4157
 2AC  H82  H  HCH3  0   0.251  -1.3265  -0.4580   3.3093
 2AC  H83  H  HCH3  0   0.209   0.3958  -0.3984   3.6800

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
 2AC  N   C1   single    1.385  0.020  1.385
 2AC  N   HN1  single    0.890  0.020  1.040
 2AC  N   HN2  single    0.890  0.020  1.040
 2AC  O   C2   single    1.358  0.020  1.358
 2AC  O   HO   single    0.850  0.020  0.980
 2AC  C1  C2   aromatic  1.405  0.020  1.405
 2AC  C1  C6   aromatic  1.393  0.020  1.393
 2AC  C2  C3   aromatic  1.384  0.020  1.384
 2AC  C3  C4   aromatic  1.392  0.020  1.392
 2AC  C3  H3   single    0.930  0.020  1.080
 2AC  C4  C5   aromatic  1.388  0.020  1.388
 2AC  C4  H4   single    0.930  0.020  1.080
 2AC  C5  C6   aromatic  1.394  0.020  1.394
 2AC  C5  C8   single    1.503  0.020  1.503
 2AC  C6  H6   single    0.930  0.020  1.080
 2AC  C8  H81  single    0.970  0.020  1.090
 2AC  C8  H82  single    0.970  0.020  1.090
 2AC  C8  H83  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
 2AC  HN2  N   HN1  111.09  3.000
 2AC  HN2  N   C1   114.42  3.000
 2AC  HN1  N   C1   115.16  3.000
 2AC  HO   O   C2   110.03  3.000
 2AC  C6   C1  C2   118.06  3.000
 2AC  C6   C1  N    121.77  3.000
 2AC  C2   C1  N    120.10  3.000
 2AC  C3   C2  C1   120.07  3.000
 2AC  C3   C2  O    123.43  3.000
 2AC  C1   C2  O    116.51  3.000
 2AC  H3   C3  C4   119.79  3.000
 2AC  H3   C3  C2   119.40  3.000
 2AC  C4   C3  C2   120.81  3.000
 2AC  H4   C4  C5   120.22  3.000
 2AC  H4   C4  C3   119.48  3.000
 2AC  C5   C4  C3   120.29  3.000
 2AC  C8   C5  C6   120.41  3.000
 2AC  C8   C5  C4   121.19  3.000
 2AC  C6   C5  C4   118.39  3.000
 2AC  H6   C6  C5   119.31  3.000
 2AC  H6   C6  C1   118.31  3.000
 2AC  C5   C6  C1   122.37  3.000
 2AC  H83  C8  H82  107.90  3.000
 2AC  H83  C8  H81  107.19  3.000
 2AC  H82  C8  H81  107.03  3.000
 2AC  H83  C8  C5   111.47  3.000
 2AC  H82  C8  C5   111.82  3.000
 2AC  H81  C8  C5   111.18  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
 2AC  CONST_01  C4   C3  C2  C1    0.00   0.0  0
 2AC  CONST_02  C4   C5  C6  C1    0.00   0.0  0
 2AC  CONST_03  C5   C6  C1  C2    0.00   0.0  0
 2AC  CONST_04  C5   C4  C3  C2    0.00   0.0  0
 2AC  CONST_05  C6   C1  C2  C3    0.00   0.0  0
 2AC  CONST_06  C6   C5  C4  C3    0.00   0.0  0
 2AC  CONST_07  C3   C2  C1  N   180.00   0.0  0
 2AC  CONST_08  C5   C6  C1  N   180.00   0.0  0
 2AC  CONST_09  C6   C1  C2  O   180.00   0.0  0
 2AC  CONST_10  C4   C3  C2  O   180.00   0.0  0
 2AC  CONST_11  C8   C5  C6  C1  180.00   0.0  0
 2AC  CONST_12  C8   C5  C4  C3  180.00   0.0  0
 2AC  CONST_13  H3   C3  C2  C1  180.00   0.0  0
 2AC  CONST_14  H6   C6  C1  C2  180.00   0.0  0
 2AC  CONST_15  H4   C4  C3  C2  180.00   0.0  0
 2AC  Var_01    H81  C8  C5  C4   95.10  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
 2AC  plan-1  N    0.020
 2AC  plan-1  O    0.020
 2AC  plan-1  C1   0.020
 2AC  plan-1  C2   0.020
 2AC  plan-1  C3   0.020
 2AC  plan-1  C4   0.020
 2AC  plan-1  C5   0.020
 2AC  plan-1  C6   0.020
 2AC  plan-1  C8   0.020
 2AC  plan-1  H3   0.020
 2AC  plan-1  H4   0.020
 2AC  plan-1  H6   0.020
 2AC  plan-2  N    0.020
 2AC  plan-2  C1   0.020
 2AC  plan-2  HN1  0.020
 2AC  plan-2  HN2  0.020

