# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:48:04 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 5-azanyl-4-oxidanylidene-pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)CCC(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
 FVT  FVT  '5-azanyl-4-oxidanylidene-pentanoic acid'  ligand  17  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FVT
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
 FVT  C1  C  CH2    0  -0.584  -1.0632  -0.5346   0.0046
 FVT  C3  C  C      0   0.385   1.4628  -0.1953  -0.0137
 FVT  O2  O  O      0  -0.412   1.6351  -1.3931  -0.0336
 FVT  C4  C  CH2    0  -0.381   2.6282   0.7694  -0.0304
 FVT  N   N  NH2    0  -0.794   3.9033   0.1004   0.0868
 FVT  C   C  CH2    0  -0.550   0.0977   0.4412   0.0038
 FVT  C2  C  C      0   0.418  -2.4582   0.1188   0.0128
 FVT  O   O  O      0  -0.607  -2.5228   1.3629  -0.0257
 FVT  O1  O  OC    -1  -0.631  -3.4237  -0.6721   0.0538
 FVT  H1  H  HCH2   0   0.230  -1.0021  -1.1923  -0.8682
 FVT  H2  H  HCH2   0   0.228  -0.9938  -1.2015   0.8693
 FVT  H3  H  HCH2   0   0.233   2.5081   1.3921  -0.9312
 FVT  H4  H  HCH2   0   0.255   2.5010   1.4583   0.8100
 FVT  H5  H  HNH2   0   0.344   4.0737  -0.4623  -0.7366
 FVT  H6  H  HNH2   0   0.353   4.6385   0.7943   0.1072
 FVT  H8  H  HCH2   0   0.256   0.0353   1.1203  -0.8530
 FVT  H9  H  HCH2   0   0.256   0.0513   1.1009   0.8767

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
 FVT  N   C4  single  1.445  0.020  1.445
 FVT  O2  C3  double  1.210  0.020  1.210
 FVT  C4  C3  single  1.513  0.020  1.513
 FVT  C1  C2  single  1.540  0.020  1.540
 FVT  C1  C   single  1.517  0.020  1.517
 FVT  C3  C   single  1.506  0.020  1.506
 FVT  O   C2  deloc   1.246  0.020  1.246
 FVT  C2  O1  deloc   1.249  0.020  1.249
 FVT  C1  H1  single  0.970  0.020  1.090
 FVT  C1  H2  single  0.970  0.020  1.090
 FVT  C4  H3  single  0.970  0.020  1.090
 FVT  C4  H4  single  0.970  0.020  1.090
 FVT  N   H5  single  0.890  0.020  1.040
 FVT  N   H6  single  0.890  0.020  1.040
 FVT  C   H8  single  0.970  0.020  1.090
 FVT  C   H9  single  0.970  0.020  1.090

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
 FVT  H2  C1  H1  105.10  3.000
 FVT  H2  C1  C2  108.16  3.000
 FVT  H1  C1  C2  108.04  3.000
 FVT  H2  C1  C   110.12  3.000
 FVT  H1  C1  C   110.09  3.000
 FVT  C2  C1  C   114.85  3.000
 FVT  C   C3  C4  115.39  3.000
 FVT  C   C3  O2  123.19  3.000
 FVT  C4  C3  O2  121.41  3.000
 FVT  H4  C4  H3  105.04  3.000
 FVT  H4  C4  N   109.39  3.000
 FVT  H3  C4  N   115.10  3.000
 FVT  H4  C4  C3  107.67  3.000
 FVT  H3  C4  C3  106.59  3.000
 FVT  N   C4  C3  112.56  3.000
 FVT  H6  N   H5  106.00  3.000
 FVT  H6  N   C4  109.00  3.000
 FVT  H5  N   C4  109.89  3.000
 FVT  H9  C   H8  104.34  3.000
 FVT  H9  C   C3  107.59  3.000
 FVT  H8  C   C3  107.74  3.000
 FVT  H9  C   C1  110.78  3.000
 FVT  H8  C   C1  110.85  3.000
 FVT  C3  C   C1  114.95  3.000
 FVT  O1  C2  O   126.38  3.000
 FVT  O1  C2  C1  115.58  3.000
 FVT  O   C2  C1  118.04  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
 FVT  Var_01  O2  C3  C   C1     0.42  30.0  2
 FVT  Var_02  C2  C1  C   C3  -179.60  30.0  1
 FVT  Var_03  N   C4  C3  O2    -6.79  30.0  1
 FVT  Var_04  O   C2  C1  C      2.27  30.0  3
 FVT  Var_05  H5  N   C4  C3    66.49  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
 FVT  plan-1  C3  0.020
 FVT  plan-1  O2  0.020
 FVT  plan-1  C4  0.020
 FVT  plan-1  C   0.020
 FVT  plan-2  C1  0.020
 FVT  plan-2  C2  0.020
 FVT  plan-2  O   0.020
 FVT  plan-2  O1  0.020

