# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:59:53 2022
#   Inital geometry file: a 59 line input string
#   Ligand name: 2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(C=O)nc2C(=O)N1
#
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
 6FP  6FP  2-amino-4-oxo-3,4-dihydropteridine-6-carbaldehyde  ligand  19  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6FP
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
 6FP  O9   O  O     0  -0.371  -4.4990  -0.0959   0.0206
 6FP  C9   C  C1    0   0.109  -3.5022   0.5861   0.0203
 6FP  C6   C  CR6   0   0.065  -2.1352   0.0439   0.0116
 6FP  N5   N  N     0  -0.354  -1.1464   0.9203   0.0125
 6FP  C4A  C  CR66  0  -0.044   0.0826   0.4450   0.0058
 6FP  C4   C  CR6   0   0.548   1.2006   1.3936   0.0061
 6FP  O4   O  O     0  -0.423   1.0996   2.5993   0.0085
 6FP  N3   N  NR16  0  -0.715   2.4280   0.7658   0.0032
 6FP  C2   C  CR6   0   0.717   2.6014  -0.5891   0.0000
 6FP  N2   N  NH2   0  -0.810   3.8483  -1.0373  -0.0045
 6FP  N1   N  N     0  -0.499   1.6047  -1.4428  -0.0038
 6FP  C8A  C  CR66  0   0.416   0.3618  -0.9429  -0.0012
 6FP  N8   N  N     0  -0.386  -0.6563  -1.8232  -0.0042
 6FP  C7   C  CR16  0  -0.050  -1.8720  -1.3369   0.0020
 6FP  H2   H  H     0   0.212  -3.5428   1.6883   0.0270
 6FP  H4   H  HNR6  0   0.438   3.2431   1.3671   0.0022
 6FP  H5   H  HNH2  0   0.426   4.0089  -2.0306   0.0084
 6FP  H6   H  HNH2  0   0.428   4.6482  -0.4285   0.0338
 6FP  H7   H  HCR6  0   0.292  -2.6900  -2.0482  -0.0002

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
 6FP  N2   C2   single    1.325  0.020  1.325
 6FP  C2   N1   double    1.312  0.020  1.312
 6FP  C2   N3   single    1.366  0.020  1.366
 6FP  N1   C8A  single    1.340  0.020  1.340
 6FP  N3   C4   single    1.379  0.020  1.379
 6FP  C8A  N8   aromatic  1.346  0.020  1.346
 6FP  C8A  C4A  aromatic  1.416  0.020  1.416
 6FP  N8   C7   aromatic  1.309  0.020  1.309
 6FP  C4   C4A  single    1.466  0.020  1.466
 6FP  C4   O4   double    1.210  0.020  1.210
 6FP  C4A  N5   aromatic  1.318  0.020  1.318
 6FP  C7   C6   aromatic  1.406  0.020  1.406
 6FP  N5   C6   aromatic  1.321  0.020  1.321
 6FP  C6   C9   single    1.471  0.020  1.471
 6FP  C9   O9   double    1.208  0.020  1.208
 6FP  C9   H2   single    0.930  0.020  1.080
 6FP  N3   H4   single    0.860  0.020  1.020
 6FP  N2   H5   single    0.860  0.020  1.020
 6FP  N2   H6   single    0.860  0.020  1.020
 6FP  C7   H7   single    0.930  0.020  1.080

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
 6FP  H2   C9   C6   113.74  3.000
 6FP  H2   C9   O9   122.28  3.000
 6FP  C6   C9   O9   123.98  3.000
 6FP  C7   C6   N5   120.76  3.000
 6FP  N5   C6   C9   116.82  3.000
 6FP  C7   C6   C9   122.43  3.000
 6FP  C4A  N5   C6   117.31  3.000
 6FP  C8A  C4A  C4   118.94  3.000
 6FP  C4   C4A  N5   118.54  3.000
 6FP  C8A  C4A  N5   122.52  3.000
 6FP  N3   C4   O4   121.88  3.000
 6FP  O4   C4   C4A  125.53  3.000
 6FP  N3   C4   C4A  112.60  3.000
 6FP  H4   N3   C2   119.12  3.000
 6FP  H4   N3   C4   116.49  3.000
 6FP  C2   N3   C4   124.38  3.000
 6FP  N1   C2   N2   119.65  3.000
 6FP  N1   C2   N3   123.29  3.000
 6FP  N2   C2   N3   117.06  3.000
 6FP  H6   N2   H5   118.03  3.000
 6FP  H6   N2   C2   122.93  3.000
 6FP  H5   N2   C2   118.95  3.000
 6FP  C8A  N1   C2   117.51  3.000
 6FP  N8   C8A  N1   117.24  3.000
 6FP  N8   C8A  C4A  119.47  3.000
 6FP  N1   C8A  C4A  123.29  3.000
 6FP  C7   N8   C8A  117.35  3.000
 6FP  H7   C7   N8   117.19  3.000
 6FP  H7   C7   C6   120.22  3.000
 6FP  N8   C7   C6   122.59  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
 6FP  CONST_01  C8A  N8   C7   C6     0.00   0.0  0
 6FP  CONST_02  C8A  C4A  N5   C6     0.00   0.0  0
 6FP  CONST_03  N8   C8A  C4A  N5     0.00   0.0  0
 6FP  CONST_04  N8   C7   C6   N5     0.00   0.0  0
 6FP  CONST_05  C7   N8   C8A  C4A    0.00   0.0  0
 6FP  CONST_06  C7   C6   N5   C4A    0.00   0.0  0
 6FP  CONST_07  C2   N3   C4   C4A    0.00   0.0  0
 6FP  CONST_08  N1   C2   N3   C4     0.00   0.0  0
 6FP  CONST_09  C8A  N1   C2   N3     0.00   0.0  0
 6FP  CONST_10  N8   C7   C6   C9   180.00   0.0  0
 6FP  CONST_11  C4A  N5   C6   C9   180.00   0.0  0
 6FP  CONST_12  N2   C2   N3   C4   180.00   0.0  0
 6FP  CONST_13  C2   N3   C4   O4   180.00   0.0  0
 6FP  CONST_14  C8A  N1   C2   N2   180.00   0.0  0
 6FP  CONST_15  H7   C7   C6   N5   180.00   0.0  0
 6FP  CONST_16  H4   N3   C4   C4A  180.00   0.0  0
 6FP  CONST_17  H5   N2   C2   N3   180.00   0.0  0
 6FP  CONST_18  H6   N2   C2   N3     0.00   0.0  0
 6FP  Var_01    C7   C6   C9   O9     0.04  30.0  2

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
 6FP  plan-1  C9   0.020
 6FP  plan-1  C6   0.020
 6FP  plan-1  N5   0.020
 6FP  plan-1  C4A  0.020
 6FP  plan-1  C4   0.020
 6FP  plan-1  O4   0.020
 6FP  plan-1  N3   0.020
 6FP  plan-1  C2   0.020
 6FP  plan-1  N2   0.020
 6FP  plan-1  N1   0.020
 6FP  plan-1  C8A  0.020
 6FP  plan-1  N8   0.020
 6FP  plan-1  C7   0.020
 6FP  plan-1  H4   0.020
 6FP  plan-1  H5   0.020
 6FP  plan-1  H6   0.020
 6FP  plan-1  H7   0.020
 6FP  plan-2  O9   0.020
 6FP  plan-2  C9   0.020
 6FP  plan-2  C6   0.020
 6FP  plan-2  H2   0.020

