# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 01:23:41 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: (2R)-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
 FRD  FRD  (2R)-1-phenylpropan-2-amine  L-peptide  23  10  .  2022-03-18  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FRD
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
 FRD  N    N  NH2   0  -0.785   1.1694   0.9434   1.9592
 FRD  CA   C  CH1   0  -0.096  -0.1580   0.3584   2.0711
 FRD  C    C  CH3   0  -0.657  -0.4141  -0.0514   3.5140
 FRD  CB   C  CH2   0  -0.509  -0.4077  -0.8367   1.1289
 FRD  CG   C  CR6   0   0.131  -0.2239  -0.4825  -0.3175
 FRD  CD1  C  CR16  0  -0.321   0.9889  -0.7052  -0.9675
 FRD  CD2  C  CR16  0  -0.305  -1.2529   0.1294  -1.0331
 FRD  CE1  C  CR16  0  -0.241   1.1688  -0.3335  -2.2944
 FRD  CE2  C  CR16  0  -0.241  -1.0784   0.5046  -2.3579
 FRD  CZ   C  CR16  0  -0.274   0.1354   0.2741  -2.9944
 FRD  H    H  HNH2  0   0.334   1.8695   0.2313   2.1395
 FRD  H2   H  HNH2  0   0.346   1.3318   1.2523   1.0082
 FRD  HA   H  HCH1  0   0.224  -0.8762   1.1426   1.8080
 FRD  HC1  H  HCH3  0   0.232  -0.2821   0.7943   4.1891
 FRD  HC2  H  HCH3  0   0.225  -1.4288  -0.4306   3.6397
 FRD  HC3  H  HCH3  0   0.217   0.2743  -0.8414   3.8253
 FRD  HB2  H  HCH2  0   0.235   0.2744  -1.6471   1.4058
 FRD  HB3  H  HCH2  0   0.237  -1.4231  -1.2071   1.2940
 FRD  HD1  H  HCR6  0   0.247   1.8008  -1.1839  -0.4320
 FRD  HD2  H  HCR6  0   0.245  -2.2051   0.3105  -0.5470
 FRD  HE1  H  HCR6  0   0.252   2.1181  -0.5210  -2.7804
 FRD  HE2  H  HCR6  0   0.252  -1.8920   0.9756  -2.8949
 FRD  HZ   H  HCR6  0   0.252   0.2738   0.5638  -4.0281

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
 FRD  N    CA   single    1.458  0.019  1.458
 FRD  N    H    single    0.860  0.020  0.860
 FRD  N    H2   single    0.890  0.020  1.040
 FRD  CA   C    single    1.525  0.021  1.525
 FRD  CA   CB   single    1.521  0.033  1.521
 FRD  CA   HA   single    0.970  0.020  0.970
 FRD  C    HC1  single    0.970  0.020  1.090
 FRD  C    HC2  single    0.970  0.020  1.090
 FRD  C    HC3  single    0.970  0.020  1.090
 FRD  CB   CG   single    1.500  0.020  1.500
 FRD  CB   HB2  single    0.970  0.020  1.090
 FRD  CB   HB3  single    0.970  0.020  1.090
 FRD  CG   CD1  aromatic  1.394  0.020  1.394
 FRD  CG   CD2  aromatic  1.395  0.020  1.395
 FRD  CD1  CE1  aromatic  1.390  0.020  1.390
 FRD  CD1  HD1  single    0.930  0.020  1.080
 FRD  CD2  CE2  aromatic  1.388  0.020  1.388
 FRD  CD2  HD2  single    0.930  0.020  1.080
 FRD  CE1  CZ   aromatic  1.388  0.020  1.388
 FRD  CE1  HE1  single    0.930  0.020  1.080
 FRD  CE2  CZ   aromatic  1.390  0.020  1.390
 FRD  CE2  HE2  single    0.930  0.020  1.080
 FRD  CZ   HZ   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
 FRD  H2   N    H    105.68  3.000
 FRD  H2   N    CA   109.95  3.000
 FRD  H    N    CA   114.00  3.000
 FRD  HA   CA   CB   109.00  3.000
 FRD  HA   CA   C    110.00  3.000
 FRD  CB   CA   C    110.50  1.500
 FRD  HA   CA   N    110.00  3.000
 FRD  CB   CA   N    110.40  1.500
 FRD  C    CA   N    111.00  2.800
 FRD  HC3  C    HC2  107.57  3.000
 FRD  HC3  C    HC1  107.94  3.000
 FRD  HC2  C    HC1  108.12  3.000
 FRD  HC3  C    CA   111.02  3.000
 FRD  HC2  C    CA   111.07  3.000
 FRD  HC1  C    CA   110.98  3.000
 FRD  HB3  CB   HB2  106.84  3.000
 FRD  HB3  CB   CG   109.83  3.000
 FRD  HB2  CB   CG   110.02  3.000
 FRD  HB3  CB   CA   108.70  3.000
 FRD  HB2  CB   CA   108.55  3.000
 FRD  CG   CB   CA   112.72  3.000
 FRD  CD2  CG   CD1  118.21  3.000
 FRD  CD2  CG   CB   120.52  3.000
 FRD  CD1  CG   CB   121.22  3.000
 FRD  HD1  CD1  CE1  119.53  3.000
 FRD  HD1  CD1  CG   119.46  3.000
 FRD  CE1  CD1  CG   121.00  3.000
 FRD  HD2  CD2  CE2  119.55  3.000
 FRD  HD2  CD2  CG   119.42  3.000
 FRD  CE2  CD2  CG   121.03  3.000
 FRD  HE1  CE1  CZ   120.14  3.000
 FRD  HE1  CE1  CD1  119.71  3.000
 FRD  CZ   CE1  CD1  120.15  3.000
 FRD  HE2  CE2  CZ   120.09  3.000
 FRD  HE2  CE2  CD2  119.77  3.000
 FRD  CZ   CE2  CD2  120.14  3.000
 FRD  HZ   CZ   CE2  120.31  3.000
 FRD  HZ   CZ   CE1  120.24  3.000
 FRD  CE2  CZ   CE1  119.46  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
 FRD  CONST_01  CZ   CE1  CD1  CG     0.00   0.0  0
 FRD  CONST_02  CZ   CE2  CD2  CG     0.00   0.0  0
 FRD  CONST_03  CE2  CD2  CG   CD1    0.00   0.0  0
 FRD  CONST_04  CE2  CZ   CE1  CD1    0.00   0.0  0
 FRD  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 FRD  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 FRD  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 FRD  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 FRD  CONST_09  HE1  CE1  CD1  CG   180.00   0.0  0
 FRD  CONST_10  HE2  CE2  CD2  CG   180.00   0.0  0
 FRD  CONST_11  HD2  CD2  CG   CD1  180.00   0.0  0
 FRD  CONST_12  HZ   CZ   CE1  CD1  180.00   0.0  0
 FRD  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 FRD  Var_01    CD1  CG   CB   CA    94.92  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
 FRD  chir_01  CA  N  C  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
 FRD  plan-1  CB   0.020
 FRD  plan-1  CG   0.020
 FRD  plan-1  CD1  0.020
 FRD  plan-1  CD2  0.020
 FRD  plan-1  CE1  0.020
 FRD  plan-1  CE2  0.020
 FRD  plan-1  CZ   0.020
 FRD  plan-1  HD1  0.020
 FRD  plan-1  HD2  0.020
 FRD  plan-1  HE1  0.020
 FRD  plan-1  HE2  0.020
 FRD  plan-1  HZ   0.020

