# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 09:48:01 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  16  8  .  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_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   0.416  -2.0675  -0.1322  -0.0086
 FBE  O    O  O      0  -0.602  -1.7308  -1.2798   0.3383
 FBE  C1   C  CH2    0  -0.655  -0.9945   0.9779   0.0610
 FBE  C2   C  C1     0  -0.169   0.3422   0.5171   0.5340
 FBE  C3   C  C1     0  -0.241   1.4822   0.6485  -0.1382
 FBE  C4   C  CH2    0  -0.336   2.8244   0.2046   0.3557
 FBE  N    N  NH2    0  -0.797   3.3961  -0.8173  -0.5210
 FBE  O2   O  OC    -1  -0.628  -3.1927   0.2275  -0.4094
 FBE  H11  H  HCH2   0   0.236  -0.9090   1.4525  -0.9223
 FBE  H12  H  HCH2   0   0.235  -1.3731   1.7614   0.7288
 FBE  H2   H  H      0   0.218   0.3727   0.0530   1.5166
 FBE  H3   H  H      0   0.222   1.4660   1.1127  -1.1236
 FBE  H41  H  HCH2   0   0.199   3.4744   1.0860   0.4592
 FBE  H42  H  HCH2   0   0.222   2.7198  -0.2191   1.3578
 FBE  HN1  H  HNH2   0   0.337   3.5623  -0.4107  -1.4341
 FBE  HN2  H  HNH2   0   0.345   4.3138  -1.0678  -0.1734

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    deloc   1.231  0.020  1.231
 FBE  C   C1   single  1.545  0.020  1.545
 FBE  C   O2   deloc   1.247  0.020  1.247
 FBE  C1  C2   single  1.491  0.020  1.491
 FBE  C1  H11  single  0.970  0.020  1.090
 FBE  C1  H12  single  0.970  0.020  1.090
 FBE  C2  C3   double  1.330  0.020  1.330
 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  1.463  0.020  1.463
 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

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   115.69  3.000
 FBE  O2   C   O    126.81  3.000
 FBE  C1   C   O    117.50  3.000
 FBE  H12  C1  H11  105.31  3.000
 FBE  H12  C1  C2   109.70  3.000
 FBE  H11  C1  C2   110.41  3.000
 FBE  H12  C1  C    107.51  3.000
 FBE  H11  C1  C    108.97  3.000
 FBE  C2   C1  C    114.50  3.000
 FBE  H2   C2  C3   118.35  3.000
 FBE  H2   C2  C1   116.35  3.000
 FBE  C3   C2  C1   125.29  3.000
 FBE  H3   C3  C4   115.98  3.000
 FBE  H3   C3  C2   119.11  3.000
 FBE  C4   C3  C2   124.91  3.000
 FBE  H42  C4  H41  106.32  3.000
 FBE  H42  C4  N    108.43  3.000
 FBE  H41  C4  N    112.65  3.000
 FBE  H42  C4  C3   109.36  3.000
 FBE  H41  C4  C3   108.86  3.000
 FBE  N    C4  C3   111.08  3.000
 FBE  HN2  N   HN1  105.07  3.000
 FBE  HN2  N   C4   108.74  3.000
 FBE  HN1  N   C4   108.90  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  Var_01  C4   C3  C2  C1  178.84   0.0  2
 FBE  Var_02  C3   C2  C1  C   122.93  30.0  3
 FBE  Var_03  C2   C1  C   O     0.56  30.0  3
 FBE  Var_04  N    C4  C3  C2  118.33  30.0  3
 FBE  Var_05  HN1  N   C4  C3   64.09  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-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

