# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:12:00 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4-[(2R)-2-aminopropyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N)Cc1ccc(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
 AEG  AEG  4-[(2R)-2-aminopropyl]phenol  ligand  24  11  .  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_AEG
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
 AEG  C4    C  CH2   0  -0.484  -1.6183   0.4687  -0.7980
 AEG  C5    C  CR16  0  -0.369   1.9146   1.0165   0.5025
 AEG  C6    C  CR16  0  -0.325   1.8321  -1.1330  -0.5671
 AEG  C7    C  CH1   0  -0.076  -2.5340   0.1763   0.3953
 AEG  C8    C  CR6   0   0.335   2.5528  -0.1610   0.1208
 AEG  O11   O  OH1   0  -0.636   3.8536  -0.4060   0.3878
 AEG  C3    C  CR16  0  -0.299   0.4944  -0.9209  -0.8657
 AEG  C2    C  CR16  0  -0.293   0.5767   1.2109   0.1922
 AEG  C1    C  CR6   0   0.094  -0.1615   0.2522  -0.4976
 AEG  N10   N  NH2   0  -0.798  -2.3963  -1.2200   0.7868
 AEG  C9    C  CH3   0  -0.664  -3.9836   0.4573   0.0324
 AEG  H4    H  HCH2  0   0.231  -1.9276  -0.1636  -1.6357
 AEG  H4A   H  HCH2  0   0.236  -1.7817   1.5047  -1.1071
 AEG  H6    H  HCR6  0   0.259   2.3205  -2.0508  -0.8709
 AEG  H7    H  HCH1  0   0.196  -2.2491   0.8682   1.2042
 AEG  HO11  H  HOH1  0   0.472   4.2504   0.3480   0.8376
 AEG  H3    H  HCR6  0   0.247  -0.0488  -1.6892  -1.4035
 AEG  H2    H  HCR6  0   0.248   0.1010   2.1372   0.4938
 AEG  HN10  H  HNH2  0   0.345  -1.4535  -1.3908   1.1152
 AEG  HN1A  H  HNH2  0   0.342  -2.9987  -1.4063   1.5795
 AEG  H9    H  HCH3  0   0.229  -4.6473   0.2626   0.8771
 AEG  H9A   H  HCH3  0   0.224  -4.1174   1.4993  -0.2604
 AEG  H9B   H  HCH3  0   0.218  -4.3045  -0.1735  -0.7991
 AEG  H5    H  HCR6  0   0.267   2.4600   1.7858   1.0379

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
 AEG  C4   C7    single    1.532  0.020  1.532
 AEG  C4   C1    single    1.503  0.020  1.503
 AEG  C5   C8    aromatic  1.393  0.020  1.393
 AEG  C5   C2    aromatic  1.387  0.020  1.387
 AEG  C6   C8    aromatic  1.392  0.020  1.392
 AEG  C6   C3    aromatic  1.387  0.020  1.387
 AEG  C7   N10   single    1.457  0.020  1.457
 AEG  C7   C9    single    1.521  0.020  1.521
 AEG  C8   O11   single    1.350  0.020  1.350
 AEG  C3   C1    aromatic  1.394  0.020  1.394
 AEG  C2   C1    aromatic  1.393  0.020  1.393
 AEG  C4   H4    single    0.970  0.020  1.090
 AEG  C4   H4A   single    0.970  0.020  1.090
 AEG  C5   H5    single    0.930  0.020  1.080
 AEG  C6   H6    single    0.930  0.020  1.080
 AEG  C7   H7    single    0.970  0.020  1.090
 AEG  O11  HO11  single    0.850  0.020  0.980
 AEG  C3   H3    single    0.930  0.020  1.080
 AEG  C2   H2    single    0.930  0.020  1.080
 AEG  N10  HN10  single    0.890  0.020  1.040
 AEG  N10  HN1A  single    0.890  0.020  1.040
 AEG  C9   H9    single    0.970  0.020  1.090
 AEG  C9   H9A   single    0.970  0.020  1.090
 AEG  C9   H9B   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
 AEG  H4A   C4   H4    106.80  3.000
 AEG  H4A   C4   C1    109.74  3.000
 AEG  H4    C4   C1    110.11  3.000
 AEG  H4A   C4   C7    108.16  3.000
 AEG  H4    C4   C7    108.48  3.000
 AEG  C1    C4   C7    113.33  3.000
 AEG  H5    C5   C2    119.75  3.000
 AEG  H5    C5   C8    120.31  3.000
 AEG  C2    C5   C8    119.95  3.000
 AEG  H6    C6   C3    120.27  3.000
 AEG  H6    C6   C8    119.79  3.000
 AEG  C3    C6   C8    119.93  3.000
 AEG  H7    C7   C9    107.80  3.000
 AEG  H7    C7   N10   112.34  3.000
 AEG  C9    C7   N10   109.36  3.000
 AEG  H7    C7   C4    107.30  3.000
 AEG  C9    C7   C4    110.40  3.000
 AEG  N10   C7   C4    109.62  3.000
 AEG  O11   C8   C6    118.02  3.000
 AEG  O11   C8   C5    122.73  3.000
 AEG  C6    C8   C5    119.25  3.000
 AEG  HO11  O11  C8    110.31  3.000
 AEG  H3    C3   C1    119.47  3.000
 AEG  H3    C3   C6    118.80  3.000
 AEG  C1    C3   C6    121.72  3.000
 AEG  H2    C2   C1    119.56  3.000
 AEG  H2    C2   C5    118.74  3.000
 AEG  C1    C2   C5    121.70  3.000
 AEG  C2    C1   C3    117.44  3.000
 AEG  C2    C1   C4    120.90  3.000
 AEG  C3    C1   C4    121.64  3.000
 AEG  HN1A  N10  HN10  105.60  3.000
 AEG  HN1A  N10  C7    109.29  3.000
 AEG  HN10  N10  C7    109.68  3.000
 AEG  H9B   C9   H9A   108.15  3.000
 AEG  H9B   C9   H9    107.91  3.000
 AEG  H9A   C9   H9    107.68  3.000
 AEG  H9B   C9   C7    110.80  3.000
 AEG  H9A   C9   C7    110.95  3.000
 AEG  H9    C9   C7    111.21  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
 AEG  CONST_01  C3  C6  C8  C5     0.00   0.0  0
 AEG  CONST_02  C3  C1  C2  C5     0.00   0.0  0
 AEG  CONST_03  C2  C5  C8  C6     0.00   0.0  0
 AEG  CONST_04  C2  C1  C3  C6     0.00   0.0  0
 AEG  CONST_05  C1  C2  C5  C8     0.00   0.0  0
 AEG  CONST_06  C1  C3  C6  C8     0.00   0.0  0
 AEG  CONST_07  C6  C3  C1  C4   180.00   0.0  0
 AEG  CONST_08  C5  C2  C1  C4   180.00   0.0  0
 AEG  CONST_09  C2  C5  C8  O11  180.00   0.0  0
 AEG  CONST_10  C3  C6  C8  O11  180.00   0.0  0
 AEG  CONST_11  H6  C6  C8  C5   180.00   0.0  0
 AEG  CONST_12  H5  C5  C8  C6   180.00   0.0  0
 AEG  CONST_13  H2  C2  C5  C8   180.00   0.0  0
 AEG  CONST_14  H3  C3  C6  C8   180.00   0.0  0
 AEG  Var_01    C3  C1  C4  C7    98.72  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 AEG  chir_01  C7  C4  N10  C9  positiv

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
 AEG  plan-1  C4   0.020
 AEG  plan-1  C5   0.020
 AEG  plan-1  C6   0.020
 AEG  plan-1  C8   0.020
 AEG  plan-1  O11  0.020
 AEG  plan-1  C3   0.020
 AEG  plan-1  C2   0.020
 AEG  plan-1  C1   0.020
 AEG  plan-1  H6   0.020
 AEG  plan-1  H3   0.020
 AEG  plan-1  H2   0.020
 AEG  plan-1  H5   0.020

