# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 07:50:36 2020
#   Inital geometry file: a 48 line input string
#   Ligand name: (3E)-5-aminopent-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC/C=C/CC(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
 FBE  FBE  '(3E)-5-aminopent-3-enoic acid'  peptide  17  8  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FBE
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
 FBE  C    C  C     0   0.554  -2.0086  -0.1803   0.0138
 FBE  O    O  O     0  -0.439  -1.7809  -1.3294   0.2966
 FBE  C1   C  CH2   0  -0.651  -0.9938   0.9335   0.0411
 FBE  C2   C  C1    0  -0.192   0.3422   0.4845   0.5353
 FBE  C3   C  C1    0  -0.215   1.4676   0.5913  -0.1612
 FBE  C4   C  CH2   0  -0.339   2.8206   0.1905   0.3382
 FBE  N    N  NH2   0  -0.797   3.4126  -0.8255  -0.5291
 FBE  O2   O  OH1   0  -0.595  -3.2050   0.2538  -0.3681
 FBE  H11  H  HCH2  0   0.295  -0.9188   1.3594  -0.9640
 FBE  H12  H  HCH2  0   0.290  -1.3908   1.7351   0.6735
 FBE  H2   H  H     0   0.245   0.3746   0.0731   1.5399
 FBE  H3   H  H     0   0.239   1.4314   1.0072  -1.1667
 FBE  H41  H  HCH2  0   0.207   3.4424   1.0931   0.4282
 FBE  H42  H  HCH2  0   0.229   2.7286  -0.2227   1.3452
 FBE  HN1  H  HNH2  0   0.340   3.5998  -0.4166  -1.4370
 FBE  HN2  H  HNH2  0   0.349   4.3207  -1.0784  -0.1598
 FBE  H9   H  HOH1  0   0.480  -3.8355  -0.4818  -0.3852

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
 FBE  C   O    double  1.231  0.020  1.231
 FBE  C   C1   single  1.507  0.020  1.507
 FBE  C   O2   single  1.329  0.020  1.329
 FBE  C1  C2   single  1.494  0.020  1.494
 FBE  C1  H11  single  0.970  0.020  1.090
 FBE  C1  H12  single  0.970  0.020  1.090
 FBE  C2  C3   double  1.328  0.020  1.328
 FBE  C2  H2   single  0.930  0.020  1.080
 FBE  C3  C4   single  1.497  0.020  1.497
 FBE  C3  H3   single  0.930  0.020  1.080
 FBE  C4  N    single  1.461  0.020  1.461
 FBE  C4  H41  single  0.970  0.020  1.090
 FBE  C4  H42  single  0.970  0.020  1.090
 FBE  N   HN1  single  0.890  0.020  1.040
 FBE  N   HN2  single  0.890  0.020  1.040
 FBE  O2  H9   single  0.850  0.020  0.980

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
 FBE  O2   C   C1   111.72  3.000
 FBE  O2   C   O    123.31  3.000
 FBE  C1   C   O    124.97  3.000
 FBE  H12  C1  H11  105.68  3.000
 FBE  H12  C1  C2   110.68  3.000
 FBE  H11  C1  C2   111.08  3.000
 FBE  H12  C1  C    107.89  3.000
 FBE  H11  C1  C    108.49  3.000
 FBE  C2   C1  C    112.72  3.000
 FBE  H2   C2  C3   119.37  3.000
 FBE  H2   C2  C1   116.52  3.000
 FBE  C3   C2  C1   124.09  3.000
 FBE  H3   C3  C4   116.13  3.000
 FBE  H3   C3  C2   119.15  3.000
 FBE  C4   C3  C2   124.72  3.000
 FBE  H42  C4  H41  106.42  3.000
 FBE  H42  C4  N    108.56  3.000
 FBE  H41  C4  N    112.97  3.000
 FBE  H42  C4  C3   109.43  3.000
 FBE  H41  C4  C3   108.58  3.000
 FBE  N    C4  C3   110.75  3.000
 FBE  HN2  N   HN1  105.18  3.000
 FBE  HN2  N   C4   108.69  3.000
 FBE  HN1  N   C4   109.03  3.000
 FBE  H9   O2  C    110.05  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
 FBE  CONST_01  H9   O2  C   O     0.00   0.0  0
 FBE  Var_01    C4   C3  C2  C1  177.75   0.0  2
 FBE  Var_02    C3   C2  C1  C   121.94  30.0  3
 FBE  Var_03    C2   C1  C   O    -3.15  30.0  3
 FBE  Var_04    N    C4  C3  C2  121.10  30.0  3
 FBE  Var_05    HN1  N   C4  C3   66.29  30.0  3

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
 FBE  plan-1  C   0.020
 FBE  plan-1  O   0.020
 FBE  plan-1  C1  0.020
 FBE  plan-1  O2  0.020
 FBE  plan-1  H9  0.020
 FBE  plan-2  C1  0.020
 FBE  plan-2  C2  0.020
 FBE  plan-2  C3  0.020
 FBE  plan-2  C4  0.020
 FBE  plan-2  H2  0.020
 FBE  plan-2  H3  0.020

