# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:49:08 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 4-amino-2-methylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(N)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
 4ZE  4ZE  '4-amino-2-methylphenol   '  ligand  18  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ZE
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
 4ZE  C1  C  CH3   0  -0.773  -1.7589   1.7709  -0.0851
 4ZE  C2  C  CR6   0   0.006  -0.7110   0.6944  -0.0518
 4ZE  C3  C  CR16  0  -0.367   0.6376   1.0202   0.0530
 4ZE  C4  C  CR6   0   0.283   1.6405   0.0494   0.0873
 4ZE  N5  N  NH2   0  -0.864   2.9761   0.4025   0.2554
 4ZE  C6  C  CR16  0  -0.328   1.2515  -1.2884   0.0092
 4ZE  C7  C  CR16  0  -0.326  -0.0875  -1.6312  -0.0952
 4ZE  C8  C  CR6   0   0.275  -1.0732  -0.6535  -0.1256
 4ZE  O9  O  OH1   0  -0.642  -2.3653  -1.0650  -0.2279
 4ZE  H1  H  HCH3  0   0.251  -2.3273   1.7631  -1.0187
 4ZE  H2  H  HCH3  0   0.250  -2.4758   1.6706   0.7337
 4ZE  H3  H  HCH3  0   0.265  -1.3073   2.7569   0.0044
 4ZE  H4  H  HCR6  0   0.248   0.9135   2.0679   0.1141
 4ZE  H5  H  HNH2  0   0.370   3.2076   1.3230  -0.0849
 4ZE  H6  H  HNH2  0   0.370   3.6292  -0.2744  -0.1078
 4ZE  H7  H  HCR6  0   0.253   2.0000  -2.0715   0.0314
 4ZE  H8  H  HCR6  0   0.254  -0.3706  -2.6755  -0.1561
 4ZE  H9  H  HOH1  0   0.474  -2.9647  -0.3125  -0.2483

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
 4ZE  C1  C2  single    1.503  0.020  1.503
 4ZE  C2  C3  aromatic  1.391  0.020  1.391
 4ZE  C2  C8  aromatic  1.398  0.020  1.398
 4ZE  C3  C4  aromatic  1.396  0.020  1.396
 4ZE  O9  C8  single    1.360  0.020  1.360
 4ZE  C8  C7  aromatic  1.389  0.020  1.389
 4ZE  C4  N5  single    1.392  0.020  1.392
 4ZE  C4  C6  aromatic  1.395  0.020  1.395
 4ZE  C7  C6  aromatic  1.386  0.020  1.386
 4ZE  C1  H1  single    0.970  0.020  1.090
 4ZE  C1  H2  single    0.970  0.020  1.090
 4ZE  C1  H3  single    0.970  0.020  1.090
 4ZE  C3  H4  single    0.930  0.020  1.080
 4ZE  N5  H5  single    0.890  0.020  1.040
 4ZE  N5  H6  single    0.890  0.020  1.040
 4ZE  C6  H7  single    0.930  0.020  1.080
 4ZE  C7  H8  single    0.930  0.020  1.080
 4ZE  O9  H9  single    0.850  0.020  0.980

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
 4ZE  H3  C1  H2  107.08  3.000
 4ZE  H3  C1  H1  107.01  3.000
 4ZE  H2  C1  H1  107.35  3.000
 4ZE  H3  C1  C2  110.97  3.000
 4ZE  H2  C1  C2  112.03  3.000
 4ZE  H1  C1  C2  112.11  3.000
 4ZE  C8  C2  C3  118.75  3.000
 4ZE  C8  C2  C1  120.60  3.000
 4ZE  C3  C2  C1  120.65  3.000
 4ZE  H4  C3  C4  119.16  3.000
 4ZE  H4  C3  C2  118.47  3.000
 4ZE  C4  C3  C2  122.37  3.000
 4ZE  C6  C4  N5  121.17  3.000
 4ZE  C6  C4  C3  117.71  3.000
 4ZE  N5  C4  C3  121.06  3.000
 4ZE  H6  N5  H5  110.04  3.000
 4ZE  H6  N5  C4  114.06  3.000
 4ZE  H5  N5  C4  114.28  3.000
 4ZE  H7  C6  C7  119.35  3.000
 4ZE  H7  C6  C4  119.95  3.000
 4ZE  C7  C6  C4  120.70  3.000
 4ZE  H8  C7  C8  119.46  3.000
 4ZE  H8  C7  C6  119.67  3.000
 4ZE  C8  C7  C6  120.88  3.000
 4ZE  O9  C8  C7  117.58  3.000
 4ZE  C7  C8  C2  119.60  3.000
 4ZE  O9  C8  C2  122.82  3.000
 4ZE  H9  O9  C8  110.90  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
 4ZE  CONST_01  C6  C4  C3  C2    0.00   0.0  0
 4ZE  CONST_02  C6  C7  C8  C2    0.00   0.0  0
 4ZE  CONST_03  C7  C8  C2  C3    0.00   0.0  0
 4ZE  CONST_04  C7  C6  C4  C3    0.00   0.0  0
 4ZE  CONST_05  C8  C2  C3  C4    0.00   0.0  0
 4ZE  CONST_06  C8  C7  C6  C4    0.00   0.0  0
 4ZE  CONST_07  C4  C3  C2  C1  180.00   0.0  0
 4ZE  CONST_08  C7  C8  C2  C1  180.00   0.0  0
 4ZE  CONST_09  N5  C4  C3  C2  180.00   0.0  0
 4ZE  CONST_10  O9  C8  C2  C3  180.00   0.0  0
 4ZE  CONST_11  C7  C6  C4  N5  180.00   0.0  0
 4ZE  CONST_12  O9  C8  C7  C6  180.00   0.0  0
 4ZE  CONST_13  H8  C7  C8  C2  180.00   0.0  0
 4ZE  CONST_14  H7  C6  C4  C3  180.00   0.0  0
 4ZE  CONST_15  H4  C3  C4  C6  180.00   0.0  0
 4ZE  Var_01    H1  C1  C2  C3  118.32  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
 4ZE  plan-1  C1  0.020
 4ZE  plan-1  C2  0.020
 4ZE  plan-1  C3  0.020
 4ZE  plan-1  C4  0.020
 4ZE  plan-1  N5  0.020
 4ZE  plan-1  C6  0.020
 4ZE  plan-1  C7  0.020
 4ZE  plan-1  C8  0.020
 4ZE  plan-1  O9  0.020
 4ZE  plan-1  H4  0.020
 4ZE  plan-1  H7  0.020
 4ZE  plan-1  H8  0.020
 4ZE  plan-2  C4  0.020
 4ZE  plan-2  N5  0.020
 4ZE  plan-2  H5  0.020
 4ZE  plan-2  H6  0.020

