# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar  7 17:49:36 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 3-amino-N-formyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](NC=O)C(O)=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
 0FL  0FL  3-amino-N-formyl-L-alanine  L-peptide  16  9  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_0FL
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
 0FL  C1   C  C1     0   0.241  17.4008  -17.0738  25.0438
 0FL  O1   O  O      0  -0.501  17.7922  -18.1299  24.5690
 0FL  N    N  NH1    0  -0.590  16.9201  -16.0361  24.3598
 0FL  CA   C  CH1    0  -0.207  16.8463  -15.9481  22.9194
 0FL  C    C  C      0   0.423  16.7131  -14.4567  22.5104
 0FL  O    O  O      0  -0.585  16.6649  -13.6165  23.4275
 0FL  CB   C  CH2    0  -0.277  15.6812  -16.7849  22.3691
 0FL  OXT  O  OC    -1  -0.590  16.6531  -14.2366  21.2854
 0FL  N2   N  NH2    0  -0.807  15.8442  -17.0496  20.9493
 0FL  H1   H  H      0   0.190  17.4114  -16.8804  26.1288
 0FL  H2   H  HNH1   0   0.389  16.7131  -15.1767  24.8497
 0FL  HA   H  HCH1   0   0.233  17.7705  -16.3465  22.4843
 0FL  HB1  H  HCH2   0   0.220  15.6720  -17.7432  22.8921
 0FL  HB2  H  HCH2   0   0.186  14.7367  -16.2831  22.6288
 0FL  HA1  H  HNH2   0   0.338  15.0288  -17.5402  20.6057
 0FL  HB3  H  HNH2   0   0.339  15.8771  -16.1614  20.4652

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
 0FL  C1  O1   double  1.222  0.020  1.222
 0FL  C1  H1   single  0.930  0.020  1.080
 0FL  C1  N    single  1.333  0.020  1.333
 0FL  N   CA   single  1.458  0.019  1.458
 0FL  N   H2   single  0.860  0.020  1.020
 0FL  CA  C    single  1.525  0.021  1.525
 0FL  CA  CB   single  1.521  0.033  1.521
 0FL  CA  HA   single  0.970  0.020  0.970
 0FL  C   O    deloc   1.231  0.020  1.231
 0FL  C   OXT  deloc   1.246  0.020  1.246
 0FL  CB  HB1  single  0.970  0.020  1.090
 0FL  CB  HB2  single  0.970  0.020  1.090
 0FL  CB  N2   single  1.453  0.020  1.453
 0FL  N2  HA1  single  0.890  0.020  1.040
 0FL  N2  HB3  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
 0FL  H1   C1  N    111.84  3.000
 0FL  N    C1  O1   126.09  3.000
 0FL  H1   C1  O1   122.07  3.000
 0FL  H2   N   CA   114.89  3.000
 0FL  H2   N   C1   119.16  3.000
 0FL  CA   N   C1   125.28  3.000
 0FL  HA   CA  CB   109.00  3.000
 0FL  HA   CA  C    109.00  3.000
 0FL  CB   CA  C    110.50  1.500
 0FL  HA   CA  N    110.00  3.000
 0FL  CB   CA  N    110.40  1.500
 0FL  C    CA  N    111.00  2.800
 0FL  OXT  C   O    127.10  3.000
 0FL  OXT  C   CA   115.65  3.000
 0FL  O    C   CA   120.80  1.700
 0FL  HB2  CB  HB1  106.26  3.000
 0FL  HB2  CB  N2   114.20  3.000
 0FL  HB1  CB  N2   108.00  3.000
 0FL  N2   CB  CA   111.35  3.000
 0FL  HB2  CB  CA   108.54  3.000
 0FL  HB1  CB  CA   108.23  3.000
 0FL  HB3  N2  HA1  106.82  3.000
 0FL  HB3  N2  CB   108.12  3.000
 0FL  HA1  N2  CB   109.25  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
 0FL  CONST_01  CA   N   C1  O1     0.00   0.0  0
 0FL  CONST_02  H2   N   C1  O1   180.00   0.0  0
 0FL  Var_01    HA1  N2  CB  CA  -175.75  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
 0FL  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
 0FL  plan-1  C1   0.020
 0FL  plan-1  O1   0.020
 0FL  plan-1  N    0.020
 0FL  plan-1  CA   0.020
 0FL  plan-1  H1   0.020
 0FL  plan-1  H2   0.020
 0FL  plan-2  CA   0.020
 0FL  plan-2  C    0.020
 0FL  plan-2  O    0.020
 0FL  plan-2  OXT  0.020

