# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 22:46:18 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: 2-(aminomethyl)-1,3-oxazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1occ(n1)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
 F6N  F6N  '2-(aminomethyl)-1,3-oxazole-4-carboxylic acid'  peptide  15  10  .  2022-07-25  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F6N
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
 F6N  N    N  NH2    0  -0.796  -3.4992   0.3214  -0.6808
 F6N  CA1  C  CH2    0  -0.393  -2.6746   0.5336   0.4962
 F6N  C2   C  C      0   0.476  -1.2768   0.0736   0.2683
 F6N  N2   N  N      0  -0.435  -0.1836   0.7195   0.4747
 F6N  CA2  C  C      0  -0.045   0.8319  -0.1587   0.1371
 F6N  C    C  C      0   0.338   2.2987   0.1604   0.2187
 F6N  O    O  O      0  -0.601   3.0625  -0.7646  -0.1220
 F6N  C5   C  C1     0  -0.043   0.2641  -1.3152  -0.2697
 F6N  O3   O  OC2    0  -0.401  -1.0800  -1.1742  -0.1888
 F6N  H1   H  HNH2   0   0.359  -4.4667   0.4859  -0.4372
 F6N  H2   H  HNH2   0   0.350  -3.2674   1.0075  -1.3878
 F6N  H4   H  HCH2   0   0.235  -2.6146   1.5711   0.8424
 F6N  H5   H  HCH2   0   0.259  -3.1015  -0.0442   1.3207
 F6N  H7   H  H      0   0.290   0.6446  -2.2574  -0.6259
 F6N  OXT  O  OC    -1  -0.594   2.6065   1.2982   0.6115

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
 F6N  O    C    deloc     1.247  0.020  1.247
 F6N  C5   CA2  aromatic  1.351  0.020  1.351
 F6N  C5   O3   aromatic  1.354  0.020  1.354
 F6N  C    CA2  single    1.503  0.020  1.503
 F6N  CA2  N2   aromatic  1.384  0.020  1.384
 F6N  O3   C2   aromatic  1.343  0.020  1.343
 F6N  N2   C2   aromatic  1.286  0.020  1.286
 F6N  C2   CA1  single    1.489  0.020  1.489
 F6N  CA1  N    single    1.453  0.020  1.453
 F6N  N    H1   single    0.890  0.020  1.040
 F6N  N    H2   single    0.890  0.020  1.040
 F6N  CA1  H4   single    0.970  0.020  1.090
 F6N  CA1  H5   single    0.970  0.020  1.090
 F6N  C5   H7   single    0.930  0.020  1.080
 F6N  C    OXT  deloc     1.242  0.020  1.242

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
 F6N  H2   N    H1   106.09  3.000
 F6N  H2   N    CA1  109.70  3.000
 F6N  H1   N    CA1  108.91  3.000
 F6N  H5   CA1  H4   106.48  3.000
 F6N  H5   CA1  C2   108.58  3.000
 F6N  H4   CA1  C2   106.82  3.000
 F6N  H5   CA1  N    108.19  3.000
 F6N  H4   CA1  N    115.18  3.000
 F6N  C2   CA1  N    111.32  3.000
 F6N  O3   C2   N2   113.36  3.000
 F6N  N2   C2   CA1  128.17  3.000
 F6N  O3   C2   CA1  118.46  3.000
 F6N  CA2  N2   C2   105.41  3.000
 F6N  C5   CA2  C    127.46  3.000
 F6N  C    CA2  N2   124.60  3.000
 F6N  C5   CA2  N2   107.95  3.000
 F6N  OXT  C    O    127.87  3.000
 F6N  OXT  C    CA2  116.95  3.000
 F6N  O    C    CA2  115.17  3.000
 F6N  H7   C5   O3   117.50  3.000
 F6N  H7   C5   CA2  134.43  3.000
 F6N  O3   C5   CA2  108.07  3.000
 F6N  C5   O3   C2   105.22  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
 F6N  CONST_01  CA2  C5   O3   C2     0.00   0.0  0
 F6N  CONST_02  C5   CA2  N2   C2     0.00   0.0  0
 F6N  CONST_03  O3   C5   CA2  N2     0.00   0.0  0
 F6N  CONST_04  C5   O3   C2   N2     0.00   0.0  0
 F6N  CONST_05  O3   C2   N2   CA2    0.00   0.0  0
 F6N  CONST_06  C5   O3   C2   CA1  180.00   0.0  0
 F6N  CONST_07  CA2  N2   C2   CA1  180.00   0.0  0
 F6N  CONST_08  C    CA2  N2   C2   180.00   0.0  0
 F6N  CONST_09  O3   C5   CA2  C    180.00   0.0  0
 F6N  CONST_10  H7   C5   O3   C2   180.00   0.0  0
 F6N  Var_01    O3   C2   CA1  N    -52.25  30.0  3
 F6N  Var_02    O    C    CA2  N2   179.61  30.0  2
 F6N  Var_03    H1   N    CA1  C2   169.84  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
 F6N  plan-1  CA1  0.020
 F6N  plan-1  C2   0.020
 F6N  plan-1  N2   0.020
 F6N  plan-1  CA2  0.020
 F6N  plan-1  C    0.020
 F6N  plan-1  C5   0.020
 F6N  plan-1  O3   0.020
 F6N  plan-1  H7   0.020
 F6N  plan-2  CA2  0.020
 F6N  plan-2  C    0.020
 F6N  plan-2  O    0.020
 F6N  plan-2  OXT  0.020

