# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:09:21 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  18  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  -0.581  -1.0515  -0.5461  -0.0094
 FVT  C3   C  C     0   0.392   1.4551  -0.2163  -0.0255
 FVT  O2   O  O     0  -0.404   1.5982  -1.4164  -0.0454
 FVT  C4   C  CH2   0  -0.383   2.6303   0.7324  -0.0540
 FVT  N    N  NH2   0  -0.794   3.8963   0.0465   0.0517
 FVT  C    C  CH2   0  -0.561   0.0983   0.4419   0.0053
 FVT  C2   C  C     0   0.556  -2.3961   0.1263   0.0217
 FVT  O    O  O     0  -0.444  -2.5818   1.3174   0.0438
 FVT  O1   O  OH1   0  -0.597  -3.3856  -0.7614   0.0216
 FVT  H1   H  HCH2  0   0.288  -1.0103  -1.1827  -0.8973
 FVT  H2   H  HCH2  0   0.287  -0.9921  -1.2269   0.8439
 FVT  H3   H  HCH2  0   0.238   2.5085   1.3553  -0.9543
 FVT  H4   H  HCH2  0   0.260   2.5187   1.4235   0.7866
 FVT  H5   H  HNH2  0   0.346   4.0683  -0.4928  -0.7866
 FVT  H6   H  HNH2  0   0.356   4.6380   0.7320   0.0993
 FVT  H8   H  HCH2  0   0.279   0.0361   1.1312  -0.8422
 FVT  H9   H  HCH2  0   0.280   0.0551   1.0784   0.8948
 FVT  H10  H  HOH1  0   0.479  -4.2398  -0.3046   0.0404

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  1.444  0.020  1.444
 FVT  O2  C3   double  1.209  0.020  1.209
 FVT  C4  C3   single  1.511  0.020  1.511
 FVT  C1  C2   single  1.504  0.020  1.504
 FVT  C1  C    single  1.516  0.020  1.516
 FVT  C3  C    single  1.508  0.020  1.508
 FVT  O   C2   double  1.206  0.020  1.206
 FVT  C2  O1   single  1.329  0.020  1.329
 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
 FVT  O1  H10  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
 FVT  H2   C1  H1  105.62  3.000
 FVT  H2   C1  C2  108.11  3.000
 FVT  H1   C1  C2  108.11  3.000
 FVT  H2   C1  C   110.92  3.000
 FVT  H1   C1  C   111.02  3.000
 FVT  C2   C1  C   112.74  3.000
 FVT  C    C3  C4  115.23  3.000
 FVT  C    C3  O2  122.68  3.000
 FVT  C4   C3  O2  122.08  3.000
 FVT  H4   C4  H3  105.04  3.000
 FVT  H4   C4  N   109.47  3.000
 FVT  H3   C4  N   115.18  3.000
 FVT  H4   C4  C3  107.63  3.000
 FVT  H3   C4  C3  106.53  3.000
 FVT  N    C4  C3  112.49  3.000
 FVT  H6   N   H5  106.01  3.000
 FVT  H6   N   C4  108.94  3.000
 FVT  H5   N   C4  109.98  3.000
 FVT  H9   C   H8  105.12  3.000
 FVT  H9   C   C3  107.81  3.000
 FVT  H8   C   C3  108.08  3.000
 FVT  H9   C   C1  110.91  3.000
 FVT  H8   C   C1  111.09  3.000
 FVT  C3   C   C1  113.44  3.000
 FVT  O1   C2  O   123.03  3.000
 FVT  O1   C2  C1  111.53  3.000
 FVT  O    C2  C1  125.44  3.000
 FVT  H10  O1  C2  109.96  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  CONST_01  H10  O1  C2  C1  180.00   0.0  0
 FVT  Var_01    O2   C3  C   C1   -0.74  30.0  1
 FVT  Var_02    C2   C1  C   C3  180.00  30.0  1
 FVT  Var_03    N    C4  C3  O2   -6.79  30.0  1
 FVT  Var_04    O    C2  C1  C     0.66  30.0  3
 FVT  Var_05    H5   N   C4  C3   68.55  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
 FVT  plan-2  H10  0.020

