# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:32:15 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)C(N)=O
#
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
 NFA  NFA  'L-phenylalaninamide      '  L-peptide  24  12  .  2019-03-22  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NFA
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
 NFA  N     N  NH2   0  -0.783  3.7658   9.1934  103.4142
 NFA  CA    C  CH1   0  -0.207  3.7854   9.1186  104.8583
 NFA  C     C  C     0   0.515  2.3604   8.9181  105.3604
 NFA  O     O  O     0  -0.483  1.4160   9.4925  104.8402
 NFA  CB    C  CH2   0  -0.526  4.3708  10.3578  105.5775
 NFA  CG    C  CR6   0   0.129  5.8015  10.5990  105.1949
 NFA  CD1   C  CR16  0  -0.299  6.8296   9.9048  105.8314
 NFA  CD2   C  CR16  0  -0.315  6.1338  11.4805  104.1683
 NFA  CE1   C  CR16  0  -0.238  8.1530  10.0889  105.4573
 NFA  CE2   C  CR16  0  -0.239  7.4576  11.6682  103.7900
 NFA  CZ    C  CR16  0  -0.270  8.4719  10.9728  104.4335
 NFA  NXT   N  NH2   0  -0.799  2.2386   8.1163  106.4280
 NFA  H     H  HNH2  0   0.354  4.7104   9.2993  103.0657
 NFA  H2    H  HNH2  0   0.342  3.2589  10.0200  103.1206
 NFA  HA    H  HCH1  0   0.260  4.3900   8.2513  105.1400
 NFA  HB2   H  HCH2  0   0.253  3.7616  11.2297  105.3240
 NFA  HB3   H  HCH2  0   0.254  4.2949  10.2154  106.6587
 NFA  HD1   H  HCR6  0   0.245  6.5911   9.2162  106.6343
 NFA  HD2   H  HCR6  0   0.248  5.3497  12.0354  103.6661
 NFA  HE1   H  HCR6  0   0.252  8.9373   9.5441  105.9673
 NFA  HE2   H  HCR6  0   0.252  7.6953  12.3609  102.9927
 NFA  HZ    H  HCR6  0   0.252  9.5038  11.1198  104.1419
 NFA  HXT1  H  HNH2  0   0.407  3.0280   7.6401  106.8291
 NFA  HXT2  H  HNH2  0   0.398  1.3425   7.9818  106.8682

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
 NFA  N    CA    single    1.458  0.019  1.458
 NFA  N    H     single    0.860  0.020  0.860
 NFA  N    H2    single    0.890  0.020  1.040
 NFA  CA   C     single    1.525  0.021  1.525
 NFA  CA   CB    single    1.530  0.020  1.530
 NFA  CA   HA    single    0.970  0.020  0.970
 NFA  C    O     double    1.231  0.020  1.231
 NFA  C    NXT   single    1.341  0.020  1.341
 NFA  CB   CG    single    1.501  0.020  1.501
 NFA  CB   HB2   single    0.970  0.020  1.090
 NFA  CB   HB3   single    0.970  0.020  1.090
 NFA  CG   CD1   aromatic  1.394  0.020  1.394
 NFA  CG   CD2   aromatic  1.393  0.020  1.393
 NFA  CD1  CE1   aromatic  1.388  0.020  1.388
 NFA  CD1  HD1   single    0.930  0.020  1.080
 NFA  CD2  CE2   aromatic  1.390  0.020  1.390
 NFA  CD2  HD2   single    0.930  0.020  1.080
 NFA  CE1  CZ    aromatic  1.390  0.020  1.390
 NFA  CE1  HE1   single    0.930  0.020  1.080
 NFA  CE2  CZ    aromatic  1.388  0.020  1.388
 NFA  CE2  HE2   single    0.930  0.020  1.080
 NFA  CZ   HZ    single    0.930  0.020  1.080
 NFA  NXT  HXT1  single    0.860  0.020  1.020
 NFA  NXT  HXT2  single    0.860  0.020  1.020

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
 NFA  H2    N    H     106.37  3.000
 NFA  H2    N    CA    109.78  3.000
 NFA  H     N    CA    114.00  3.000
 NFA  HA    CA   CB    109.00  3.000
 NFA  HA    CA   C     109.00  3.000
 NFA  CB    CA   C     110.10  1.900
 NFA  HA    CA   N     110.00  3.000
 NFA  CB    CA   N     110.50  1.700
 NFA  C     CA   N     111.00  2.800
 NFA  NXT   C    O     123.37  3.000
 NFA  NXT   C    CA    115.21  3.000
 NFA  O     C    CA    120.80  1.700
 NFA  HB3   CB   HB2   107.13  3.000
 NFA  HB3   CB   CG    109.84  3.000
 NFA  HB2   CB   CG    110.12  3.000
 NFA  HB3   CB   CA    109.21  3.000
 NFA  HB2   CB   CA    108.66  3.000
 NFA  CG    CB   CA    111.77  3.000
 NFA  CD2   CG   CD1   118.39  3.000
 NFA  CD2   CG   CB    121.13  3.000
 NFA  CD1   CG   CB    120.44  3.000
 NFA  HD1   CD1  CE1   119.58  3.000
 NFA  HD1   CD1  CG    119.48  3.000
 NFA  CE1   CD1  CG    120.94  3.000
 NFA  HD2   CD2  CE2   119.59  3.000
 NFA  HD2   CD2  CG    119.52  3.000
 NFA  CE2   CD2  CG    120.88  3.000
 NFA  HE1   CE1  CZ    120.06  3.000
 NFA  HE1   CE1  CD1   119.81  3.000
 NFA  CZ    CE1  CD1   120.13  3.000
 NFA  HE2   CE2  CZ    120.10  3.000
 NFA  HE2   CE2  CD2   119.75  3.000
 NFA  CZ    CE2  CD2   120.16  3.000
 NFA  HZ    CZ   CE2   120.26  3.000
 NFA  HZ    CZ   CE1   120.24  3.000
 NFA  CE2   CZ   CE1   119.50  3.000
 NFA  HXT2  NXT  HXT1  117.44  3.000
 NFA  HXT2  NXT  C     120.57  3.000
 NFA  HXT1  NXT  C     121.98  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
 NFA  CONST_01  CZ    CE1  CD1  CG     0.00   0.0  0
 NFA  CONST_02  CZ    CE2  CD2  CG     0.00   0.0  0
 NFA  CONST_03  CE2   CD2  CG   CD1    0.00   0.0  0
 NFA  CONST_04  CE2   CZ   CE1  CD1    0.00   0.0  0
 NFA  CONST_05  CE1   CD1  CG   CD2    0.00   0.0  0
 NFA  CONST_06  CE1   CZ   CE2  CD2    0.00   0.0  0
 NFA  CONST_07  CE1   CD1  CG   CB   180.00   0.0  0
 NFA  CONST_08  CE2   CD2  CG   CB   180.00   0.0  0
 NFA  CONST_09  HE1   CE1  CD1  CG   180.00   0.0  0
 NFA  CONST_10  HE2   CE2  CD2  CG   180.00   0.0  0
 NFA  CONST_11  HD2   CD2  CG   CD1  180.00   0.0  0
 NFA  CONST_12  HZ    CZ   CE1  CD1  180.00   0.0  0
 NFA  CONST_13  HD1   CD1  CG   CD2  180.00   0.0  0
 NFA  CONST_14  HXT1  NXT  C    CA     0.00   0.0  0
 NFA  CONST_15  HXT2  NXT  C    CA   180.00   0.0  0
 NFA  Var_01    CD1   CG   CB   CA   -83.15  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
 NFA  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
 NFA  plan-1  CB    0.020
 NFA  plan-1  CG    0.020
 NFA  plan-1  CD1   0.020
 NFA  plan-1  CD2   0.020
 NFA  plan-1  CE1   0.020
 NFA  plan-1  CE2   0.020
 NFA  plan-1  CZ    0.020
 NFA  plan-1  HD1   0.020
 NFA  plan-1  HD2   0.020
 NFA  plan-1  HE1   0.020
 NFA  plan-1  HE2   0.020
 NFA  plan-1  HZ    0.020
 NFA  plan-2  CA    0.020
 NFA  plan-2  C     0.020
 NFA  plan-2  O     0.020
 NFA  plan-2  NXT   0.020
 NFA  plan-2  HXT1  0.020
 NFA  plan-2  HXT2  0.020

