# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:18:32 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: 4-(2-aminoethyl)-2-ethylphenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cc(CCN)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
 AEH  AEH  4-(2-aminoethyl)-2-ethylphenol  ligand  27  12  .  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_AEH
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
 AEH  C4    C  CH2   0  -0.552   2.3329  -1.4094   0.5617
 AEH  C5    C  CR6   0   0.122  -1.0125   0.4199   0.4800
 AEH  C6    C  CR16  0  -0.317   0.7240   1.9614  -0.1920
 AEH  C8    C  CH3   0  -0.649   2.7435  -2.0241  -0.7770
 AEH  C10   C  CH2   0  -0.514  -2.4610   0.0920   0.7096
 AEH  N12   N  NH2   0  -0.800  -4.5177  -0.8036  -0.2800
 AEH  C3    C  CR6   0   0.281   1.6916   0.9774  -0.0165
 AEH  C9    C  CR16  0  -0.318  -0.6112   1.6814   0.0509
 AEH  C11   C  CH2   0  -0.267  -3.1270  -0.4683  -0.5455
 AEH  C2    C  CR16  0  -0.366  -0.0268  -0.5473   0.6486
 AEH  C1    C  CR6   0   0.040   1.3222  -0.3035   0.4088
 AEH  H4    H  HCH2  0   0.261   1.9053  -2.1891   1.1943
 AEH  H4A   H  HCH2  0   0.240   3.2229  -1.0636   1.0994
 AEH  H6    H  HCR6  0   0.256   1.0258   2.9504  -0.5151
 AEH  H8    H  HCH3  0   0.236   3.4564  -2.8352  -0.6278
 AEH  H8A   H  HCH3  0   0.231   1.8758  -2.4298  -1.2972
 AEH  H8B   H  HCH3  0   0.220   3.2110  -1.2930  -1.4376
 AEH  H10   H  HCH2  0   0.235  -2.5609  -0.6380   1.5169
 AEH  H10A  H  HCH2  0   0.235  -2.9994   0.9900   1.0274
 AEH  HN12  H  HNH2  0   0.339  -5.0347   0.0465  -0.0889
 AEH  HN1A  H  HNH2  0   0.347  -4.9376  -1.1919  -1.1150
 AEH  HO7   H  HOH1  0   0.474   3.5824   0.6234  -0.0237
 AEH  H9    H  HCR6  0   0.244  -1.3481   2.4640  -0.0886
 AEH  H11   H  HCH2  0   0.195  -2.9930   0.2515  -1.3658
 AEH  H11A  H  HCH2  0   0.218  -2.6021  -1.3789  -0.8467
 AEH  H2    H  HCR6  0   0.241  -0.3156  -1.5383   0.9846
 AEH  O7    O  OH1   0  -0.632   2.9745   1.3256  -0.2769

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
 AEH  C4   C8    single    1.529  0.020  1.529
 AEH  C4   C1    single    1.506  0.020  1.506
 AEH  C5   C10   single    1.503  0.020  1.503
 AEH  C5   C9    aromatic  1.392  0.020  1.392
 AEH  C5   C2    aromatic  1.391  0.020  1.391
 AEH  C6   C3    aromatic  1.391  0.020  1.391
 AEH  C6   C9    aromatic  1.386  0.020  1.386
 AEH  C10  C11   single    1.527  0.020  1.527
 AEH  N12  C11   single    1.455  0.020  1.455
 AEH  O7   C3    single    1.355  0.020  1.355
 AEH  C3   C1    aromatic  1.399  0.020  1.399
 AEH  C2   C1    aromatic  1.392  0.020  1.392
 AEH  C4   H4    single    0.970  0.020  1.090
 AEH  C4   H4A   single    0.970  0.020  1.090
 AEH  C6   H6    single    0.930  0.020  1.080
 AEH  C8   H8    single    0.970  0.020  1.090
 AEH  C8   H8A   single    0.970  0.020  1.090
 AEH  C8   H8B   single    0.970  0.020  1.090
 AEH  C10  H10   single    0.970  0.020  1.090
 AEH  C10  H10A  single    0.970  0.020  1.090
 AEH  N12  HN12  single    0.890  0.020  1.040
 AEH  N12  HN1A  single    0.890  0.020  1.040
 AEH  O7   HO7   single    0.850  0.020  0.980
 AEH  C9   H9    single    0.930  0.020  1.080
 AEH  C11  H11   single    0.970  0.020  1.090
 AEH  C11  H11A  single    0.970  0.020  1.090
 AEH  C2   H2    single    0.930  0.020  1.080

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
 AEH  H4A   C4   H4    105.03  3.000
 AEH  H4A   C4   C1    111.29  3.000
 AEH  H4    C4   C1    108.70  3.000
 AEH  H4A   C4   C8    109.78  3.000
 AEH  H4    C4   C8    108.99  3.000
 AEH  C1    C4   C8    112.74  3.000
 AEH  C2    C5   C9    117.60  3.000
 AEH  C2    C5   C10   120.85  3.000
 AEH  C9    C5   C10   121.52  3.000
 AEH  H6    C6   C9    120.35  3.000
 AEH  H6    C6   C3    119.31  3.000
 AEH  C9    C6   C3    120.34  3.000
 AEH  H8B   C8   H8A   107.55  3.000
 AEH  H8B   C8   H8    107.54  3.000
 AEH  H8A   C8   H8    108.00  3.000
 AEH  H8B   C8   C4    112.08  3.000
 AEH  H8A   C8   C4    110.71  3.000
 AEH  H8    C8   C4    110.79  3.000
 AEH  H10A  C10  H10   106.77  3.000
 AEH  H10A  C10  C11   108.98  3.000
 AEH  H10   C10  C11   108.79  3.000
 AEH  H10A  C10  C5    109.85  3.000
 AEH  H10   C10  C5    110.28  3.000
 AEH  C11   C10  C5    112.02  3.000
 AEH  HN1A  N12  HN12  105.42  3.000
 AEH  HN1A  N12  C11   109.54  3.000
 AEH  HN12  N12  C11   109.19  3.000
 AEH  C1    C3   O7    122.94  3.000
 AEH  C1    C3   C6    120.15  3.000
 AEH  O7    C3   C6    116.92  3.000
 AEH  H9    C9   C6    119.12  3.000
 AEH  H9    C9   C5    119.87  3.000
 AEH  C6    C9   C5    121.01  3.000
 AEH  H11A  C11  H11   106.33  3.000
 AEH  H11A  C11  N12   108.50  3.000
 AEH  H11   C11  N12   113.80  3.000
 AEH  H11A  C11  C10   108.82  3.000
 AEH  H11   C11  C10   108.64  3.000
 AEH  N12   C11  C10   110.57  3.000
 AEH  H2    C2   C1    118.11  3.000
 AEH  H2    C2   C5    118.92  3.000
 AEH  C1    C2   C5    122.96  3.000
 AEH  C2    C1   C3    117.95  3.000
 AEH  C2    C1   C4    120.29  3.000
 AEH  C3    C1   C4    121.73  3.000
 AEH  HO7   O7   C3    111.10  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
 AEH  CONST_01  C3    C6   C9   C5      0.00   0.0  0
 AEH  CONST_02  C3    C1   C2   C5      0.00   0.0  0
 AEH  CONST_03  C2    C1   C3   C6      0.00   0.0  0
 AEH  CONST_04  C2    C5   C9   C6      0.00   0.0  0
 AEH  CONST_05  C1    C2   C5   C9      0.00   0.0  0
 AEH  CONST_06  C1    C3   C6   C9      0.00   0.0  0
 AEH  CONST_07  C6    C3   C1   C4    180.00   0.0  0
 AEH  CONST_08  C5    C2   C1   C4    180.00   0.0  0
 AEH  CONST_09  C10   C5   C9   C6    180.00   0.0  0
 AEH  CONST_10  C1    C2   C5   C10   180.00   0.0  0
 AEH  CONST_11  C9    C6   C3   O7    180.00   0.0  0
 AEH  CONST_12  C2    C1   C3   O7    180.00   0.0  0
 AEH  CONST_13  H6    C6   C9   C5    180.00   0.0  0
 AEH  CONST_14  H9    C9   C6   C3    180.00   0.0  0
 AEH  CONST_15  H2    C2   C1   C3    180.00   0.0  0
 AEH  Var_01    C3    C1   C4   C8    -77.32  30.0  2
 AEH  Var_02    C11   C10  C5   C9     90.65  30.0  2
 AEH  Var_03    N12   C11  C10  C5    178.67  30.0  3
 AEH  Var_04    H8    C8   C4   C1   -178.66  30.0  3
 AEH  Var_05    HN12  N12  C11  C10    66.26  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
 AEH  plan-1  C4   0.020
 AEH  plan-1  C5   0.020
 AEH  plan-1  C6   0.020
 AEH  plan-1  C10  0.020
 AEH  plan-1  C3   0.020
 AEH  plan-1  C9   0.020
 AEH  plan-1  C2   0.020
 AEH  plan-1  C1   0.020
 AEH  plan-1  H6   0.020
 AEH  plan-1  H9   0.020
 AEH  plan-1  H2   0.020
 AEH  plan-1  O7   0.020

