# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 02:13:03 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CCc2ccccc2[C@H]1O
#
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
 CTL  CTL  (1R,2S)-2-amino-1,2,3,4-tetrahydronaphthalen-1-ol  ligand  25  12  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_CTL
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
 CTL  C1    C  CH1   0  -0.045   0.9799  -0.9379   0.1596
 CTL  C2    C  CH1   0  -0.068   1.9281   0.2032   0.5060
 CTL  C3    C  CH2   0  -0.453   1.6664   1.3839  -0.4184
 CTL  C4    C  CH2   0  -0.511   0.2687   1.9387  -0.1825
 CTL  C5    C  CR6   0   0.088  -0.7899   0.8727  -0.0661
 CTL  C10   C  CR16  0  -0.295  -2.1371   1.2292  -0.1276
 CTL  C6    C  CR6   0   0.051  -0.4572  -0.4643   0.1629
 CTL  C7    C  CR16  0  -0.303  -1.4724  -1.4051   0.3346
 CTL  C8    C  CR16  0  -0.263  -2.8076  -1.0409   0.2737
 CTL  C9    C  CR16  0  -0.254  -3.1402   0.2873   0.0354
 CTL  O11   O  OH1   0  -0.661   1.3326  -1.4558  -1.1095
 CTL  N12   N  NH2   0  -0.807   3.3118  -0.2277   0.4105
 CTL  H1    H  HCH1  0   0.218   1.0848  -1.7212   0.9261
 CTL  H2    H  HCH1  0   0.208   1.6539   0.5138   1.5286
 CTL  H31   H  HCH2  0   0.237   2.4030   2.1709  -0.2379
 CTL  H32   H  HCH2  0   0.228   1.7882   1.0699  -1.4574
 CTL  H41   H  HCH2  0   0.246   0.2659   2.5209   0.7456
 CTL  H42   H  HCH2  0   0.251   0.0004   2.6448  -0.9716
 CTL  H10   H  HCR6  0   0.246  -2.4003   2.2658  -0.3060
 CTL  H7    H  HCR6  0   0.252  -1.2094  -2.4394   0.5304
 CTL  H8    H  HCR6  0   0.252  -3.5824  -1.7839   0.4111
 CTL  H9    H  HCR6  0   0.253  -4.1788   0.5882  -0.0180
 CTL  H11   H  HOH1  0   0.447   0.6722  -2.1097  -1.3590
 CTL  H121  H  HNH2  0   0.343   3.9083   0.5181   0.7480
 CTL  H122  H  HNH2  0   0.340   3.4711  -1.0058   1.0402

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
 CTL  C1   C2    single    1.524  0.020  1.524
 CTL  C1   C6    single    1.513  0.020  1.513
 CTL  C1   O11   single    1.415  0.020  1.415
 CTL  C1   H1    single    0.970  0.020  1.090
 CTL  C2   C3    single    1.522  0.020  1.522
 CTL  C2   N12   single    1.452  0.020  1.452
 CTL  C2   H2    single    0.970  0.020  1.090
 CTL  C3   C4    single    1.522  0.020  1.522
 CTL  C3   H31   single    0.970  0.020  1.090
 CTL  C3   H32   single    0.970  0.020  1.090
 CTL  C4   C5    single    1.507  0.020  1.507
 CTL  C4   H41   single    0.970  0.020  1.090
 CTL  C4   H42   single    0.970  0.020  1.090
 CTL  C5   C10   aromatic  1.395  0.020  1.395
 CTL  C5   C6    aromatic  1.397  0.020  1.397
 CTL  C10  C9    aromatic  1.386  0.020  1.386
 CTL  C10  H10   single    0.930  0.020  1.080
 CTL  C6   C7    aromatic  1.395  0.020  1.395
 CTL  C7   C8    aromatic  1.385  0.020  1.385
 CTL  C7   H7    single    0.930  0.020  1.080
 CTL  C8   C9    aromatic  1.390  0.020  1.390
 CTL  C8   H8    single    0.930  0.020  1.080
 CTL  C9   H9    single    0.930  0.020  1.080
 CTL  O11  H11   single    0.850  0.020  0.980
 CTL  N12  H121  single    0.890  0.020  1.040
 CTL  N12  H122  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
 CTL  H1    C1   O11   109.89  3.000
 CTL  H1    C1   C6    108.15  3.000
 CTL  O11   C1   C6    110.68  3.000
 CTL  H1    C1   C2    108.38  3.000
 CTL  O11   C1   C2    108.84  3.000
 CTL  C6    C1   C2    110.87  3.000
 CTL  H2    C2   N12   112.41  3.000
 CTL  H2    C2   C3    107.56  3.000
 CTL  N12   C2   C3    110.73  3.000
 CTL  H2    C2   C1    105.48  3.000
 CTL  N12   C2   C1    110.84  3.000
 CTL  C3    C2   C1    109.62  3.000
 CTL  H32   C3   H31   106.79  3.000
 CTL  H32   C3   C4    110.77  3.000
 CTL  H31   C3   C4    109.32  3.000
 CTL  H32   C3   C2    109.61  3.000
 CTL  H31   C3   C2    110.02  3.000
 CTL  C4    C3   C2    110.27  3.000
 CTL  H42   C4   H41   105.53  3.000
 CTL  H42   C4   C5    109.91  3.000
 CTL  H41   C4   C5    107.98  3.000
 CTL  H42   C4   C3    110.44  3.000
 CTL  H41   C4   C3    109.10  3.000
 CTL  C5    C4   C3    113.53  3.000
 CTL  C6    C5   C10   118.81  3.000
 CTL  C6    C5   C4    121.50  3.000
 CTL  C10   C5   C4    119.62  3.000
 CTL  H10   C10  C9    119.57  3.000
 CTL  H10   C10  C5    119.08  3.000
 CTL  C9    C10  C5    121.35  3.000
 CTL  C7    C6   C5    119.50  3.000
 CTL  C7    C6   C1    118.72  3.000
 CTL  C5    C6   C1    121.70  3.000
 CTL  H7    C7   C8    119.48  3.000
 CTL  H7    C7   C6    119.26  3.000
 CTL  C8    C7   C6    121.26  3.000
 CTL  H8    C8   C9    120.44  3.000
 CTL  H8    C8   C7    120.26  3.000
 CTL  C9    C8   C7    119.30  3.000
 CTL  H9    C9   C8    120.24  3.000
 CTL  H9    C9   C10   119.98  3.000
 CTL  C8    C9   C10   119.77  3.000
 CTL  H11   O11  C1    108.07  3.000
 CTL  H122  N12  H121  105.41  3.000
 CTL  H122  N12  C2    109.67  3.000
 CTL  H121  N12  C2    108.70  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
 CTL  CONST_01  C8   C9   C10  C5      0.00   0.0  0
 CTL  CONST_02  C8   C7   C6   C5      0.00   0.0  0
 CTL  CONST_03  C7   C6   C5   C10     0.00   0.0  0
 CTL  CONST_04  C7   C8   C9   C10     0.00   0.0  0
 CTL  CONST_05  C9   C10  C5   C6      0.00   0.0  0
 CTL  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 CTL  CONST_07  H7   C7   C6   C1      0.00   0.0  0
 CTL  CONST_08  H10  C10  C5   C4      0.00   0.0  0
 CTL  CONST_09  H9   C9   C10  C5    180.00   0.0  0
 CTL  CONST_10  H8   C8   C9   C10   180.00   0.0  0
 CTL  Var_01    C5   C4   C3   C2    -44.52  30.0  1
 CTL  Var_02    C10  C5   C4   C3   -166.75  30.0  1

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
 CTL  chir_01  C1  C2   C6  O11  negativ
 CTL  chir_02  C2  N12  C1  C3   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
 CTL  plan-1  C1   0.020
 CTL  plan-1  C4   0.020
 CTL  plan-1  C5   0.020
 CTL  plan-1  C10  0.020
 CTL  plan-1  C6   0.020
 CTL  plan-1  C7   0.020
 CTL  plan-1  C8   0.020
 CTL  plan-1  C9   0.020
 CTL  plan-1  H10  0.020
 CTL  plan-1  H7   0.020
 CTL  plan-1  H8   0.020
 CTL  plan-1  H9   0.020

