# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:11:41 2021
#   Inital geometry file: a 61 line input string
#   Ligand name: 2-[(1R)-1-aminopropyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](N)c1ccccc1O
#
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
 T9G  T9G  2-[(1R)-1-aminopropyl]phenol  ligand  24  11  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_T9G
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
 T9G  C4   C  CR16  0  -0.282  20.6425  -2.3157  60.1207
 T9G  C5   C  CR16  0  -0.273  21.1061  -1.9443  61.3749
 T9G  C6   C  CR16  0  -0.258  21.3234  -0.6006  61.6455
 T9G  C7   C  CR16  0  -0.380  21.0812   0.3513  60.6678
 T9G  C8   C  CR6   0   0.314  20.6232  -0.0327  59.4079
 T9G  O    O  OH1   0  -0.630  20.3899   0.8794  58.4388
 T9G  C3   C  CR6   0   0.021  20.3944  -1.3823  59.1186
 T9G  C2   C  CH1   0  -0.130  19.9252  -1.8438  57.7559
 T9G  N    N  NH2   0  -0.796  18.8919  -2.8635  57.9127
 T9G  C1   C  CH2   0  -0.416  21.0837  -2.4467  56.9534
 T9G  C    C  CH3   0  -0.665  22.2178  -1.4731  56.6757
 T9G  H1   H  HCR6  0   0.246  20.4591  -3.3606  59.9036
 T9G  H2   H  HCR6  0   0.245  21.2924  -2.6950  62.1316
 T9G  H3   H  HCR6  0   0.255  21.6823  -0.2855  62.6169
 T9G  H4   H  HCR6  0   0.264  21.2497   1.4012  60.8827
 T9G  H5   H  HOH1  0   0.472  20.5631   1.7668  58.7715
 T9G  H6   H  HCH1  0   0.220  19.5589  -0.9740  57.1966
 T9G  H7   H  HNH2  0   0.343  18.0892  -2.4635  58.3832
 T9G  H8   H  HNH2  0   0.345  18.5642  -3.1384  56.9943
 T9G  H10  H  HCH2  0   0.222  20.6848  -2.8135  56.0017
 T9G  H11  H  HCH2  0   0.216  21.4582  -3.3233  57.4906
 T9G  H12  H  HCH3  0   0.229  22.9935  -1.9452  56.0724
 T9G  H13  H  HCH3  0   0.218  21.8654  -0.5958  56.1310
 T9G  H14  H  HCH3  0   0.221  22.6857  -1.1230  57.5968

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
 T9G  C   C1   single    1.520  0.020  1.520
 T9G  C1  C2   single    1.533  0.020  1.533
 T9G  C2  N    single    1.460  0.020  1.460
 T9G  C2  C3   single    1.513  0.020  1.513
 T9G  O   C8   single    1.351  0.020  1.351
 T9G  C3  C8   aromatic  1.399  0.020  1.399
 T9G  C3  C4   aromatic  1.392  0.020  1.392
 T9G  C8  C7   aromatic  1.395  0.020  1.395
 T9G  C4  C5   aromatic  1.388  0.020  1.388
 T9G  C7  C6   aromatic  1.386  0.020  1.386
 T9G  C5  C6   aromatic  1.388  0.020  1.388
 T9G  C4  H1   single    0.930  0.020  1.080
 T9G  C5  H2   single    0.930  0.020  1.080
 T9G  C6  H3   single    0.930  0.020  1.080
 T9G  C7  H4   single    0.930  0.020  1.080
 T9G  O   H5   single    0.850  0.020  0.980
 T9G  C2  H6   single    0.970  0.020  1.090
 T9G  N   H7   single    0.890  0.020  1.040
 T9G  N   H8   single    0.890  0.020  1.040
 T9G  C1  H10  single    0.970  0.020  1.090
 T9G  C1  H11  single    0.970  0.020  1.090
 T9G  C   H12  single    0.970  0.020  1.090
 T9G  C   H13  single    0.970  0.020  1.090
 T9G  C   H14  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
 T9G  H1   C4  C3   118.20  3.000
 T9G  H1   C4  C5   119.74  3.000
 T9G  C3   C4  C5   122.06  3.000
 T9G  H2   C5  C6   120.56  3.000
 T9G  H2   C5  C4   120.26  3.000
 T9G  C6   C5  C4   119.19  3.000
 T9G  H3   C6  C7   119.41  3.000
 T9G  H3   C6  C5   120.58  3.000
 T9G  C7   C6  C5   120.01  3.000
 T9G  H4   C7  C8   119.77  3.000
 T9G  H4   C7  C6   119.86  3.000
 T9G  C8   C7  C6   120.37  3.000
 T9G  C3   C8  O    118.34  3.000
 T9G  C3   C8  C7   120.41  3.000
 T9G  O    C8  C7   121.25  3.000
 T9G  H5   O   C8   110.07  3.000
 T9G  C2   C3  C8   122.08  3.000
 T9G  C8   C3  C4   117.96  3.000
 T9G  C2   C3  C4   119.94  3.000
 T9G  H6   C2  C1   107.30  3.000
 T9G  H6   C2  N    111.85  3.000
 T9G  C1   C2  N    108.44  3.000
 T9G  H6   C2  C3   108.72  3.000
 T9G  N    C2  C3   109.61  3.000
 T9G  C1   C2  C3   110.92  3.000
 T9G  H8   N   H7   105.78  3.000
 T9G  H8   N   C2   108.72  3.000
 T9G  H7   N   C2   109.57  3.000
 T9G  H11  C1  H10  106.44  3.000
 T9G  H11  C1  C    110.33  3.000
 T9G  H10  C1  C    109.11  3.000
 T9G  H11  C1  C2   108.47  3.000
 T9G  H10  C1  C2   108.15  3.000
 T9G  C    C1  C2   114.05  3.000
 T9G  H14  C   H13  107.58  3.000
 T9G  H14  C   H12  107.52  3.000
 T9G  H13  C   H12  107.56  3.000
 T9G  H14  C   C1   111.79  3.000
 T9G  H13  C   C1   111.42  3.000
 T9G  H12  C   C1   110.76  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
 T9G  CONST_01  C7   C8  C3  C4     0.00   0.0  0
 T9G  CONST_02  C7   C6  C5  C4     0.00   0.0  0
 T9G  CONST_03  C8   C3  C4  C5     0.00   0.0  0
 T9G  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 T9G  CONST_05  C3   C8  C7  C6     0.00   0.0  0
 T9G  CONST_06  C3   C4  C5  C6     0.00   0.0  0
 T9G  CONST_07  O    C8  C3  C4   180.00   0.0  0
 T9G  CONST_08  C2   C3  C4  C5   180.00   0.0  0
 T9G  CONST_09  O    C8  C7  C6   180.00   0.0  0
 T9G  CONST_10  C2   C3  C8  C7   180.00   0.0  0
 T9G  CONST_11  H3   C6  C5  C4   180.00   0.0  0
 T9G  CONST_12  H4   C7  C6  C5   180.00   0.0  0
 T9G  CONST_13  H1   C4  C5  C6   180.00   0.0  0
 T9G  CONST_14  H2   C5  C6  C7   180.00   0.0  0
 T9G  Var_01    H12  C   C1  C2  -177.91  30.0  3

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
 T9G  chir_01  C2  C1  N  C3  negativ

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
 T9G  plan-1  C4  0.020
 T9G  plan-1  C5  0.020
 T9G  plan-1  C6  0.020
 T9G  plan-1  C7  0.020
 T9G  plan-1  C8  0.020
 T9G  plan-1  O   0.020
 T9G  plan-1  C3  0.020
 T9G  plan-1  C2  0.020
 T9G  plan-1  H1  0.020
 T9G  plan-1  H2  0.020
 T9G  plan-1  H3  0.020
 T9G  plan-1  H4  0.020

