# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 07:30:46 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2S)-1-phenylpropan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N)Cc1ccccc1
#
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
 1WE  1WE  (2S)-1-phenylpropan-2-amine  ligand  23  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1WE
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
 1WE  N    N  NH2   0  -0.776   1.9625   1.1853  -0.8117
 1WE  CA   C  CH1   0  -0.088   2.0676  -0.1840  -0.3291
 1WE  C    C  CH3   0  -0.669   3.4830  -0.5871   0.0783
 1WE  CB   C  CH2   0  -0.515   1.0989  -0.3938   0.8401
 1WE  CG   C  CR6   0   0.168  -0.3407  -0.1906   0.4663
 1WE  CD1  C  CR16  0  -0.311  -0.9745   1.0347   0.6592
 1WE  CD2  C  CR16  0  -0.314  -1.0722  -1.2286  -0.1081
 1WE  CE1  C  CR16  0  -0.245  -2.3017   1.2182   0.2941
 1WE  CE2  C  CR16  0  -0.241  -2.3982  -1.0501  -0.4806
 1WE  CZ   C  CR16  0  -0.276  -3.0189   0.1760  -0.2797
 1WE  H1   H  HNH2  0   0.331   2.2722   1.8192  -0.0826
 1WE  H2   H  HNH2  0   0.342   2.6093   1.3196  -1.5800
 1WE  H4   H  HCH1  0   0.223   1.7481  -0.8394  -1.1475
 1WE  H5   H  HCH3  0   0.228   4.1793  -0.4492  -0.7506
 1WE  H6   H  HCH3  0   0.215   3.8343   0.0229   0.9144
 1WE  H7   H  HCH3  0   0.219   3.5337  -1.6339   0.3840
 1WE  H8   H  HCH2  0   0.242   1.2390  -1.4071   1.2250
 1WE  H9   H  HCH2  0   0.235   1.3773   0.2870   1.6518
 1WE  H10  H  HCR6  0   0.238  -0.4252   1.8533   1.1087
 1WE  H11  H  HCR6  0   0.242  -0.5983  -2.1918  -0.2628
 1WE  H12  H  HCR6  0   0.250  -2.7766   2.1776   0.4577
 1WE  H13  H  HCR6  0   0.250  -2.9476  -1.8717  -0.9230
 1WE  H14  H  HCR6  0   0.250  -4.0536   0.3182  -0.5641

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
 1WE  C    CA   single    1.527  0.020  1.527
 1WE  CA   N    single    1.456  0.020  1.456
 1WE  CA   CB   single    1.533  0.020  1.533
 1WE  CD1  CE1  aromatic  1.389  0.020  1.389
 1WE  CD1  CG   aromatic  1.393  0.020  1.393
 1WE  CE1  CZ   aromatic  1.389  0.020  1.389
 1WE  CB   CG   single    1.501  0.020  1.501
 1WE  CG   CD2  aromatic  1.394  0.020  1.394
 1WE  CZ   CE2  aromatic  1.389  0.020  1.389
 1WE  CD2  CE2  aromatic  1.389  0.020  1.389
 1WE  N    H1   single    0.890  0.020  1.040
 1WE  N    H2   single    0.890  0.020  1.040
 1WE  CA   H4   single    0.970  0.020  1.090
 1WE  C    H5   single    0.970  0.020  1.090
 1WE  C    H6   single    0.970  0.020  1.090
 1WE  C    H7   single    0.970  0.020  1.090
 1WE  CB   H8   single    0.970  0.020  1.090
 1WE  CB   H9   single    0.970  0.020  1.090
 1WE  CD1  H10  single    0.930  0.020  1.080
 1WE  CD2  H11  single    0.930  0.020  1.080
 1WE  CE1  H12  single    0.930  0.020  1.080
 1WE  CE2  H13  single    0.930  0.020  1.080
 1WE  CZ   H14  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
 1WE  H2   N    H1   105.50  3.000
 1WE  H2   N    CA   109.27  3.000
 1WE  H1   N    CA   109.12  3.000
 1WE  H4   CA   CB   107.67  3.000
 1WE  H4   CA   C    108.15  3.000
 1WE  CB   CA   C    110.25  3.000
 1WE  H4   CA   N    107.09  3.000
 1WE  CB   CA   N    109.64  3.000
 1WE  C    CA   N    113.81  3.000
 1WE  H7   C    H6   107.83  3.000
 1WE  H7   C    H5   107.71  3.000
 1WE  H6   C    H5   107.78  3.000
 1WE  H7   C    CA   111.77  3.000
 1WE  H6   C    CA   110.77  3.000
 1WE  H5   C    CA   110.82  3.000
 1WE  H9   CB   H8   106.42  3.000
 1WE  H9   CB   CG   110.13  3.000
 1WE  H8   CB   CG   109.64  3.000
 1WE  H9   CB   CA   108.64  3.000
 1WE  H8   CB   CA   108.33  3.000
 1WE  CG   CB   CA   113.43  3.000
 1WE  CD2  CG   CD1  118.26  3.000
 1WE  CD2  CG   CB   120.34  3.000
 1WE  CD1  CG   CB   121.40  3.000
 1WE  H10  CD1  CE1  119.58  3.000
 1WE  H10  CD1  CG   119.43  3.000
 1WE  CE1  CD1  CG   120.98  3.000
 1WE  H11  CD2  CE2  119.53  3.000
 1WE  H11  CD2  CG   119.40  3.000
 1WE  CE2  CD2  CG   121.06  3.000
 1WE  H12  CE1  CZ   120.04  3.000
 1WE  H12  CE1  CD1  119.77  3.000
 1WE  CZ   CE1  CD1  120.19  3.000
 1WE  H13  CE2  CZ   120.14  3.000
 1WE  H13  CE2  CD2  119.77  3.000
 1WE  CZ   CE2  CD2  120.09  3.000
 1WE  H14  CZ   CE2  120.34  3.000
 1WE  H14  CZ   CE1  120.23  3.000
 1WE  CE2  CZ   CE1  119.43  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
 1WE  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 1WE  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 1WE  CONST_03  CE2  CZ   CE1  CD1    0.00   0.0  0
 1WE  CONST_04  CE2  CD2  CG   CD1    0.00   0.0  0
 1WE  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 1WE  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 1WE  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 1WE  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 1WE  CONST_09  H12  CE1  CD1  CG   180.00   0.0  0
 1WE  CONST_10  H13  CE2  CD2  CG   180.00   0.0  0
 1WE  CONST_11  H14  CZ   CE1  CD1  180.00   0.0  0
 1WE  CONST_12  H11  CD2  CG   CD1  180.00   0.0  0
 1WE  CONST_13  H10  CD1  CG   CD2  180.00   0.0  0
 1WE  Var_01    CD1  CG   CB   CA   -94.81  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
 1WE  chir_01  CA  C  N  CB  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
 1WE  plan-1  CB   0.020
 1WE  plan-1  CG   0.020
 1WE  plan-1  CD1  0.020
 1WE  plan-1  CD2  0.020
 1WE  plan-1  CE1  0.020
 1WE  plan-1  CE2  0.020
 1WE  plan-1  CZ   0.020
 1WE  plan-1  H10  0.020
 1WE  plan-1  H11  0.020
 1WE  plan-1  H12  0.020
 1WE  plan-1  H13  0.020
 1WE  plan-1  H14  0.020

