# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:01:43 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 4-(2-aminoethyl)phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCc1ccc(O)cc1
#
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
 AEF  AEF  '4-(2-aminoethyl)phenol   '  ligand  21  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AEF
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
 AEF  C4    C  CH2   0  -0.509  -1.9191   0.0407  -0.7091
 AEF  C5    C  CR16  0  -0.323   1.6139   1.2852  -0.0264
 AEF  C6    C  CR16  0  -0.370   1.6020  -1.1099   0.1618
 AEF  C7    C  CH2   0  -0.268  -2.7611  -0.0455   0.5623
 AEF  C8    C  CR6   0   0.335   2.2931   0.0969   0.2286
 AEF  O10   O  OH1   0  -0.636   3.6080   0.1707   0.5282
 AEF  C3    C  CR16  0  -0.291   0.2513  -1.1179  -0.1554
 AEF  C2    C  CR16  0  -0.300   0.2636   1.2559  -0.3405
 AEF  C1    C  CR6   0   0.101  -0.4461   0.0595  -0.4123
 AEF  N9    N  NH2   0  -0.801  -4.1795  -0.0540   0.2408
 AEF  H4    H  HCH2  0   0.234  -2.1573  -0.8096  -1.3560
 AEF  H4A   H  HCH2  0   0.235  -2.2051   0.9414  -1.2571
 AEF  H5    H  HCR6  0   0.258   2.1438   2.2287   0.0215
 AEF  H6    H  HCR6  0   0.266   2.1151  -2.0456   0.3551
 AEF  H7    H  HCH2  0   0.196  -2.4336  -0.9172   1.1464
 AEF  H7A   H  HCH2  0   0.219  -2.5556   0.8317   1.1816
 AEF  HO10  H  HOH1  0   0.472   3.9617  -0.7089   0.6996
 AEF  H3    H  HCR6  0   0.248  -0.2670  -2.0688  -0.2077
 AEF  H2    H  HCR6  0   0.247  -0.2467   2.1917  -0.5387
 AEF  HN9   H  HNH2  0   0.339  -4.4242  -0.9410  -0.1823
 AEF  HN9A  H  HNH2  0   0.347  -4.7200  -0.0018   1.0945

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
 AEF  C4   C7    single    1.527  0.020  1.527
 AEF  C4   C1    single    1.503  0.020  1.503
 AEF  C5   C8    aromatic  1.392  0.020  1.392
 AEF  C5   C2    aromatic  1.387  0.020  1.387
 AEF  C6   C8    aromatic  1.392  0.020  1.392
 AEF  C6   C3    aromatic  1.388  0.020  1.388
 AEF  C7   N9    single    1.454  0.020  1.454
 AEF  C8   O10   single    1.351  0.020  1.351
 AEF  C3   C1    aromatic  1.392  0.020  1.392
 AEF  C2   C1    aromatic  1.393  0.020  1.393
 AEF  C4   H4    single    0.970  0.020  1.090
 AEF  C4   H4A   single    0.970  0.020  1.090
 AEF  C5   H5    single    0.930  0.020  1.080
 AEF  C6   H6    single    0.930  0.020  1.080
 AEF  C7   H7    single    0.970  0.020  1.090
 AEF  C7   H7A   single    0.970  0.020  1.090
 AEF  O10  HO10  single    0.850  0.020  0.980
 AEF  C3   H3    single    0.930  0.020  1.080
 AEF  C2   H2    single    0.930  0.020  1.080
 AEF  N9   HN9   single    0.890  0.020  1.040
 AEF  N9   HN9A  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
 AEF  H4A   C4   H4   106.68  3.000
 AEF  H4A   C4   C1   110.20  3.000
 AEF  H4    C4   C1   109.86  3.000
 AEF  H4A   C4   C7   108.65  3.000
 AEF  H4    C4   C7   109.16  3.000
 AEF  C1    C4   C7   112.13  3.000
 AEF  H5    C5   C2   120.32  3.000
 AEF  H5    C5   C8   119.78  3.000
 AEF  C2    C5   C8   119.90  3.000
 AEF  H6    C6   C3   119.76  3.000
 AEF  H6    C6   C8   120.30  3.000
 AEF  C3    C6   C8   119.95  3.000
 AEF  H7A   C7   H7   106.22  3.000
 AEF  H7A   C7   N9   108.25  3.000
 AEF  H7    C7   N9   113.79  3.000
 AEF  H7A   C7   C4   108.83  3.000
 AEF  H7    C7   C4   108.83  3.000
 AEF  N9    C7   C4   110.73  3.000
 AEF  O10   C8   C6   122.77  3.000
 AEF  O10   C8   C5   117.96  3.000
 AEF  C6    C8   C5   119.27  3.000
 AEF  HO10  O10  C8   110.31  3.000
 AEF  H3    C3   C1   119.56  3.000
 AEF  H3    C3   C6   118.78  3.000
 AEF  C1    C3   C6   121.66  3.000
 AEF  H2    C2   C1   119.48  3.000
 AEF  H2    C2   C5   118.79  3.000
 AEF  C1    C2   C5   121.73  3.000
 AEF  C2    C1   C3   117.49  3.000
 AEF  C2    C1   C4   121.36  3.000
 AEF  C3    C1   C4   121.12  3.000
 AEF  HN9A  N9   HN9  105.58  3.000
 AEF  HN9A  N9   C7   109.52  3.000
 AEF  HN9   N9   C7   109.46  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
 AEF  CONST_01  C3   C6  C8  C5     0.00   0.0  0
 AEF  CONST_02  C3   C1  C2  C5     0.00   0.0  0
 AEF  CONST_03  C2   C5  C8  C6     0.00   0.0  0
 AEF  CONST_04  C2   C1  C3  C6     0.00   0.0  0
 AEF  CONST_05  C1   C2  C5  C8     0.00   0.0  0
 AEF  CONST_06  C1   C3  C6  C8     0.00   0.0  0
 AEF  CONST_07  C6   C3  C1  C4   180.00   0.0  0
 AEF  CONST_08  C5   C2  C1  C4   180.00   0.0  0
 AEF  CONST_09  C2   C5  C8  O10  180.00   0.0  0
 AEF  CONST_10  C3   C6  C8  O10  180.00   0.0  0
 AEF  CONST_11  H6   C6  C8  C5   180.00   0.0  0
 AEF  CONST_12  H5   C5  C8  C6   180.00   0.0  0
 AEF  CONST_13  H2   C2  C5  C8   180.00   0.0  0
 AEF  CONST_14  H3   C3  C6  C8   180.00   0.0  0
 AEF  Var_01    C3   C1  C4  C7    81.31  30.0  2
 AEF  Var_02    N9   C7  C4  C1   179.68  30.0  3
 AEF  Var_03    HN9  N9  C7  C4    71.28  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
 AEF  plan-1  C4   0.020
 AEF  plan-1  C5   0.020
 AEF  plan-1  C6   0.020
 AEF  plan-1  C8   0.020
 AEF  plan-1  O10  0.020
 AEF  plan-1  C3   0.020
 AEF  plan-1  C2   0.020
 AEF  plan-1  C1   0.020
 AEF  plan-1  H5   0.020
 AEF  plan-1  H6   0.020
 AEF  plan-1  H3   0.020
 AEF  plan-1  H2   0.020

