# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:07:34 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)N=C[C@@H]2CNC3=NC(=NC(=O)[C@H]3N2C=O)N
#
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
 FNX  FNX  (4aS,6S)-2-amino-6-{(E)-[(4-methylphenyl)imino]methyl}-4-oxo-4,6,7,8-tetrahydropteridine-5(4aH)-carbaldehyde  ligand  39  23  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FNX
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
 FNX  O3   O  O     0  -0.467   0.4664  -1.9706   1.8395
 FNX  CP1  C  C1    0   0.271   1.2827  -1.6555   0.9965
 FNX  N5   N  NT    0  -0.455   1.2412  -0.4786   0.3315
 FNX  C6   C  CH1   0  -0.167   0.2853   0.5266   0.7856
 FNX  C7   C  CH2   0  -0.331   0.7591   1.9155   0.3324
 FNX  N8   N  NH1   0  -0.610   2.1861   2.0371   0.5192
 FNX  C8A  C  CR6   0   0.596   2.9899   1.1122   0.0265
 FNX  C4A  C  CR16  0  -0.346   2.2584  -0.0352  -0.6121
 FNX  C4   C  CR6   0   0.424   3.2037  -1.1290  -1.1228
 FNX  O4   O  O     0  -0.472   2.7089  -2.1019  -1.6724
 FNX  N3   N  N     0  -0.521   4.5213  -0.9476  -0.9948
 FNX  C2   C  CR6   0   0.583   4.9822   0.1473  -0.3978
 FNX  NA2  N  NH2   0  -0.778   6.2961   0.2615  -0.2830
 FNX  N1   N  N     0  -0.509   4.2807   1.1931   0.1209
 FNX  C9   C  C1    0   0.000  -1.0911   0.2602   0.2517
 FNX  N10  N  N     0  -0.374  -2.1075   0.4602   0.9733
 FNX  C14  C  CR6   0   0.212  -3.3875   0.3007   0.4263
 FNX  C13  C  CR16  0  -0.288  -4.3700  -0.2922   1.2184
 FNX  C12  C  CR16  0  -0.287  -5.6502  -0.4778   0.7260
 FNX  C15  C  CR16  0  -0.281  -3.7313   0.7431  -0.8502
 FNX  C16  C  CR16  0  -0.297  -5.0232   0.5686  -1.3263
 FNX  C11  C  CR6   0   0.088  -6.0016  -0.0539  -0.5562
 FNX  C    C  CH3   0  -0.722  -7.3896  -0.2699  -1.0838
 FNX  H1   H  H     0   0.231   2.1112  -2.3136   0.7168
 FNX  H2   H  HCH1  0   0.303   0.2522   0.5120   1.8766
 FNX  H3   H  HCH2  0   0.281   0.4970   2.0952  -0.7148
 FNX  H4   H  HCH2  0   0.315   0.2587   2.6746   0.9263
 FNX  H5   H  HNH1  0   0.421   2.5737   2.8366   0.9986
 FNX  H6   H  HCR6  0   0.345   1.7600   0.3444  -1.5137
 FNX  H7   H  HNH2  0   0.412   6.9027  -0.4637  -0.6259
 FNX  H8   H  HNH2  0   0.413   6.7030   1.0643   0.1653
 FNX  H9   H  H     0   0.253  -1.1494  -0.0811  -0.7879
 FNX  H10  H  HCR6  0   0.256  -4.1176  -0.6152   2.2206
 FNX  H11  H  HCR6  0   0.250  -6.3948  -0.9531   1.3540
 FNX  H12  H  HCR6  0   0.263  -3.0004   1.2566  -1.4631
 FNX  H13  H  HCR6  0   0.252  -5.2732   0.9326  -2.3160
 FNX  H14  H  HCH3  0   0.248  -7.5238  -1.2999  -1.4207
 FNX  H15  H  HCH3  0   0.244  -8.1422  -0.0831  -0.3176
 FNX  H16  H  HCH3  0   0.244  -7.6025   0.3797  -1.9318

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
 FNX  O3   CP1  double    1.215  0.020  1.215
 FNX  O4   C4   double    1.222  0.020  1.222
 FNX  CP1  N5   single    1.352  0.020  1.352
 FNX  C4   N3   single    1.336  0.020  1.336
 FNX  C4   C4A  single    1.533  0.020  1.533
 FNX  N3   C2   double    1.330  0.020  1.330
 FNX  N5   C4A  single    1.457  0.020  1.457
 FNX  N5   C6   single    1.460  0.020  1.460
 FNX  C4A  C8A  single    1.503  0.020  1.503
 FNX  C2   NA2  single    1.324  0.020  1.324
 FNX  C2   N1   single    1.362  0.020  1.362
 FNX  C6   C7   single    1.536  0.020  1.536
 FNX  C6   C9   single    1.500  0.020  1.500
 FNX  C8A  N1   double    1.297  0.020  1.297
 FNX  C8A  N8   single    1.321  0.020  1.321
 FNX  C7   N8   single    1.444  0.020  1.444
 FNX  N10  C9   double    1.262  0.020  1.262
 FNX  N10  C14  single    1.401  0.020  1.401
 FNX  C15  C14  aromatic  1.394  0.020  1.394
 FNX  C15  C16  aromatic  1.388  0.020  1.388
 FNX  C14  C13  aromatic  1.394  0.020  1.394
 FNX  C16  C11  aromatic  1.392  0.020  1.392
 FNX  C13  C12  aromatic  1.384  0.020  1.384
 FNX  C11  C12  aromatic  1.395  0.020  1.395
 FNX  C11  C    single    1.501  0.020  1.501
 FNX  CP1  H1   single    0.930  0.020  1.080
 FNX  C6   H2   single    0.970  0.020  1.090
 FNX  C7   H3   single    0.970  0.020  1.090
 FNX  C7   H4   single    0.970  0.020  1.090
 FNX  N8   H5   single    0.860  0.020  1.020
 FNX  C4A  H6   single    0.970  0.020  1.090
 FNX  NA2  H7   single    0.860  0.020  1.020
 FNX  NA2  H8   single    0.860  0.020  1.020
 FNX  C9   H9   single    0.930  0.020  1.080
 FNX  C13  H10  single    0.930  0.020  1.080
 FNX  C12  H11  single    0.930  0.020  1.080
 FNX  C15  H12  single    0.930  0.020  1.080
 FNX  C16  H13  single    0.930  0.020  1.080
 FNX  C    H14  single    0.970  0.020  1.090
 FNX  C    H15  single    0.970  0.020  1.090
 FNX  C    H16  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
 FNX  H1   CP1  N5   114.89  3.000
 FNX  H1   CP1  O3   122.00  3.000
 FNX  N5   CP1  O3   123.11  3.000
 FNX  C4A  N5   C6   116.69  3.000
 FNX  C6   N5   CP1  117.81  3.000
 FNX  C4A  N5   CP1  124.19  3.000
 FNX  H2   C6   C9   109.00  3.000
 FNX  H2   C6   C7   108.45  3.000
 FNX  C9   C6   C7   109.79  3.000
 FNX  H2   C6   N5   108.76  3.000
 FNX  C9   C6   N5   111.58  3.000
 FNX  C7   C6   N5   109.21  3.000
 FNX  H4   C7   H3   107.35  3.000
 FNX  H4   C7   N8   109.00  3.000
 FNX  H3   C7   N8   110.27  3.000
 FNX  H4   C7   C6   109.18  3.000
 FNX  H3   C7   C6   110.92  3.000
 FNX  N8   C7   C6   110.05  3.000
 FNX  H5   N8   C8A  119.88  3.000
 FNX  H5   N8   C7   120.49  3.000
 FNX  C8A  N8   C7   119.61  3.000
 FNX  N1   C8A  C4A  124.26  3.000
 FNX  N1   C8A  N8   122.34  3.000
 FNX  C4A  C8A  N8   113.38  3.000
 FNX  H6   C4A  C4   104.66  3.000
 FNX  H6   C4A  C8A  107.81  3.000
 FNX  C4   C4A  C8A  112.71  3.000
 FNX  H6   C4A  N5   108.67  3.000
 FNX  C8A  C4A  N5   107.28  3.000
 FNX  C4   C4A  N5   115.41  3.000
 FNX  N3   C4   O4   123.39  3.000
 FNX  N3   C4   C4A  118.63  3.000
 FNX  O4   C4   C4A  117.92  3.000
 FNX  C2   N3   C4   119.78  3.000
 FNX  N1   C2   NA2  114.33  3.000
 FNX  N1   C2   N3   128.67  3.000
 FNX  NA2  C2   N3   117.01  3.000
 FNX  H8   NA2  H7   118.93  3.000
 FNX  H8   NA2  C2   120.61  3.000
 FNX  H7   NA2  C2   120.45  3.000
 FNX  C2   N1   C8A  115.92  3.000
 FNX  H9   C9   N10  123.28  3.000
 FNX  H9   C9   C6   116.23  3.000
 FNX  N10  C9   C6   120.47  3.000
 FNX  C14  N10  C9   119.63  3.000
 FNX  C15  C14  C13  118.77  3.000
 FNX  C13  C14  N10  118.06  3.000
 FNX  C15  C14  N10  123.14  3.000
 FNX  H10  C13  C12  120.32  3.000
 FNX  H10  C13  C14  119.23  3.000
 FNX  C12  C13  C14  120.44  3.000
 FNX  H11  C12  C11  119.52  3.000
 FNX  H11  C12  C13  119.22  3.000
 FNX  C11  C12  C13  121.26  3.000
 FNX  H12  C15  C16  119.58  3.000
 FNX  H12  C15  C14  120.14  3.000
 FNX  C16  C15  C14  120.25  3.000
 FNX  H13  C16  C11  119.55  3.000
 FNX  H13  C16  C15  119.07  3.000
 FNX  C11  C16  C15  121.38  3.000
 FNX  C    C11  C16  121.33  3.000
 FNX  C    C11  C12  120.81  3.000
 FNX  C16  C11  C12  117.85  3.000
 FNX  H16  C    H15  108.06  3.000
 FNX  H16  C    H14  107.36  3.000
 FNX  H15  C    H14  107.08  3.000
 FNX  H16  C    C11  111.63  3.000
 FNX  H15  C    C11  111.52  3.000
 FNX  H14  C    C11  110.97  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
 FNX  CONST_01  C11  C16  C15  C14    0.00   0.0  0
 FNX  CONST_02  C11  C12  C13  C14    0.00   0.0  0
 FNX  CONST_03  C16  C15  C14  C13    0.00   0.0  0
 FNX  CONST_04  C16  C11  C12  C13    0.00   0.0  0
 FNX  CONST_05  C15  C14  C13  C12    0.00   0.0  0
 FNX  CONST_06  C15  C16  C11  C12    0.00   0.0  0
 FNX  CONST_07  C4A  C8A  N8   C7     0.00   0.0  0
 FNX  CONST_08  N1   C8A  N8   C7   180.00   0.0  0
 FNX  CONST_09  C2   N1   C8A  N8   180.00   0.0  0
 FNX  CONST_10  N3   C2   N1   C8A    0.00   0.0  0
 FNX  CONST_11  C2   N1   C8A  C4A    0.00   0.0  0
 FNX  CONST_12  N1   C2   N3   C4     0.00   0.0  0
 FNX  CONST_13  C16  C15  C14  N10  180.00   0.0  0
 FNX  CONST_14  C12  C13  C14  N10  180.00   0.0  0
 FNX  CONST_15  C    C11  C12  C13  180.00   0.0  0
 FNX  CONST_16  C    C11  C16  C15  180.00   0.0  0
 FNX  CONST_17  NA2  C2   N1   C8A  180.00   0.0  0
 FNX  CONST_18  NA2  C2   N3   C4   180.00   0.0  0
 FNX  CONST_19  H13  C16  C15  C14  180.00   0.0  0
 FNX  CONST_20  H11  C12  C13  C14  180.00   0.0  0
 FNX  CONST_21  H12  C15  C14  C13  180.00   0.0  0
 FNX  CONST_22  H10  C13  C14  C15  180.00   0.0  0
 FNX  CONST_23  H5   N8   C8A  C4A  180.00   0.0  0
 FNX  CONST_24  C4A  N5   CP1  O3   180.00   0.0  0
 FNX  CONST_25  C6   N5   CP1  O3     0.00   0.0  0
 FNX  CONST_26  H7   NA2  C2   N3     0.00   0.0  0
 FNX  CONST_27  H8   NA2  C2   N3   180.00   0.0  0
 FNX  Var_01    C8A  N8   C7   C6    51.82  30.0  1
 FNX  Var_02    C15  C14  N10  C9   -41.54  30.0  2
 FNX  Var_03    H14  C    C11  C12  -78.82  30.0  2
 FNX  Var_04    H9   C9   N10  C14   -2.85   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FNX  chir_01  C6   N5  C7   C9  negativ
 FNX  chir_02  C4A  N5  C8A  C4  negativ

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
 FNX  plan-1  N10  0.020
 FNX  plan-1  C14  0.020
 FNX  plan-1  C13  0.020
 FNX  plan-1  C12  0.020
 FNX  plan-1  C15  0.020
 FNX  plan-1  C16  0.020
 FNX  plan-1  C11  0.020
 FNX  plan-1  C    0.020
 FNX  plan-1  H10  0.020
 FNX  plan-1  H11  0.020
 FNX  plan-1  H12  0.020
 FNX  plan-1  H13  0.020
 FNX  plan-2  O3   0.020
 FNX  plan-2  CP1  0.020
 FNX  plan-2  N5   0.020
 FNX  plan-2  C6   0.020
 FNX  plan-2  C4A  0.020
 FNX  plan-2  H1   0.020
 FNX  plan-3  C4A  0.020
 FNX  plan-3  C4   0.020
 FNX  plan-3  O4   0.020
 FNX  plan-3  N3   0.020
 FNX  plan-4  C7   0.020
 FNX  plan-4  N8   0.020
 FNX  plan-4  C8A  0.020
 FNX  plan-4  C4A  0.020
 FNX  plan-4  C4   0.020
 FNX  plan-4  N3   0.020
 FNX  plan-4  C2   0.020
 FNX  plan-4  NA2  0.020
 FNX  plan-4  N1   0.020
 FNX  plan-4  H5   0.020
 FNX  plan-4  H7   0.020
 FNX  plan-4  H8   0.020
 FNX  plan-5  C6   0.020
 FNX  plan-5  C9   0.020
 FNX  plan-5  N10  0.020
 FNX  plan-5  C14  0.020
 FNX  plan-5  H9   0.020

