# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 08:07:29 2020
#   Inital geometry file: a 146 line input string
#   Ligand name: N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC(=O)C2=C(NC[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=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
 FON  FON  'N-{[4-({[(6R)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid'  ligand  57  34  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FON
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
 FON  N1    N  NR16  0  -0.736   0.5735   2.6926   4.8549
 FON  C2    C  CR6   0   0.667   1.9018   2.4939   4.6302
 FON  NA2   N  NH2   0  -0.826   2.6818   3.5854   4.6702
 FON  N3    N  N     0  -0.527   2.4163   1.3218   4.4114
 FON  C4    C  CR6   0   0.426   1.6229   0.1995   4.4142
 FON  O4    O  OC    0  -0.513   2.1091  -0.8972   4.1360
 FON  C4A   C  CR6   0  -0.027   0.2344   0.3656   4.7680
 FON  N5    N  NT    0  -0.477  -0.6846  -0.7058   4.7550
 FON  C6    C  CH1   0  -0.245  -2.0058  -0.3901   4.2369
 FON  C7    C  CH2   0  -0.253  -2.5483   0.7923   5.0371
 FON  N8    N  NH1   0  -0.682  -1.5904   1.8747   5.0382
 FON  C8A   C  CR6   0   0.650  -0.2801   1.6282   4.9140
 FON  C9    C  CH2   0  -0.220  -1.9664  -0.1295   2.7365
 FON  N10   N  NH1   0  -0.690  -1.5222  -1.3141   2.0518
 FON  C11   C  CR6   0  -0.082  -0.5054  -1.5267  -2.0001
 FON  C12   C  CR16  0  -0.254  -0.5649  -2.6715  -1.1979
 FON  C13   C  CR16  0  -0.343  -0.8990  -2.5964   0.1336
 FON  C14   C  CR6   0   0.412  -1.2102  -1.3599   0.7340
 FON  C15   C  CR16  0  -0.352  -1.1764  -0.2119  -0.0756
 FON  C16   C  CR16  0  -0.275  -0.8254  -0.3048  -1.4093
 FON  O     O  O     0  -0.493  -0.2206  -2.7470  -4.0135
 FON  N     N  NH1   0  -0.672   0.2441  -0.5541  -4.0802
 FON  CA    C  CH1   0  -0.167   0.6106  -0.6188  -5.4696
 FON  CB    C  CH2   0  -0.479   0.8944   0.7847  -6.0107
 FON  CG    C  CH2   0  -0.576  -0.3515   1.6564  -5.9737
 FON  CD    C  C     0   0.555  -0.1304   3.0221  -6.5628
 FON  OE1   O  O     0  -0.442   0.9127   3.4235  -7.0145
 FON  OE2   O  OH1   0  -0.595  -1.2381   3.7548  -6.5272
 FON  CT    C  C     0   0.539   1.8173  -1.5080  -5.7307
 FON  O1    O  O     0  -0.442   1.9858  -2.0955  -6.7697
 FON  O2    O  OH1   0  -0.585   2.6820  -1.5113  -4.7300
 FON  CP1   C  C1    0   0.247  -0.3977  -1.9118   5.2841
 FON  O3    O  O     0  -0.492  -1.1267  -2.8876   5.2167
 FON  HN1   H  HNR6  0   0.433   0.2104   3.6285   4.9678
 FON  HN21  H  HNH2  0   0.409   3.6293   3.4871   4.3481
 FON  HN22  H  HNH2  0   0.412   2.2876   4.5098   4.6253
 FON  H61   H  HCH1  0   0.297  -2.6605  -1.2393   4.4322
 FON  H7    H  HCH2  0   0.267  -2.7649   0.4563   6.0542
 FON  HC72  H  HCH2  0   0.272  -3.4811   1.1502   4.6026
 FON  HN8   H  HNH1  0   0.415  -1.9172   2.8146   5.1894
 FON  H91   H  HCH2  0   0.245  -2.9653   0.1856   2.4098
 FON  H92   H  HCH2  0   0.243  -1.2831   0.6952   2.5172
 FON  HN0   H  HNH1  0   0.387  -1.6974  -2.1965   2.5058
 FON  H12   H  HCR6  0   0.254  -0.3353  -3.6384  -1.6261
 FON  H13   H  HCR6  0   0.262  -0.9258  -3.4988   0.7330
 FON  H15   H  HCR6  0   0.270  -1.4402   0.7567   0.3259
 FON  H16   H  HCR6  0   0.248  -0.8411   0.6065  -1.9946
 FON  HN    H  HNH1  0   0.407   0.5560   0.2435  -3.5487
 FON  HA    H  HCH1  0   0.289  -0.2141  -1.0493  -6.0436
 FON  HB1   H  HCH2  0   0.261   1.7031   1.2439  -5.4364
 FON  HB2   H  HCH2  0   0.273   1.2468   0.6907  -7.0385
 FON  HG1   H  HCH2  0   0.289  -1.1687   1.1751  -6.5195
 FON  HG2   H  HCH2  0   0.285  -0.7185   1.7866  -4.9517
 FON  HOE2  H  HOH1  0   0.481  -1.0705   4.6278  -6.9126
 FON  HO2   H  HOH1  0   0.485   3.4465  -2.0639  -4.9530
 FON  HCP1  H  H     0   0.211   0.5693  -1.9353   5.7977
 FON  C     C  C     0   0.553  -0.1522  -1.6725  -3.4274

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
 FON  N1   C2    aromatic  1.362  0.020  1.362
 FON  N1   C8A   aromatic  1.366  0.020  1.366
 FON  N1   HN1   single    0.860  0.020  1.020
 FON  C2   NA2   single    1.342  0.020  1.342
 FON  C2   N3    aromatic  1.299  0.020  1.299
 FON  NA2  HN21  single    0.890  0.020  1.040
 FON  NA2  HN22  single    0.890  0.020  1.040
 FON  N3   C4    aromatic  1.374  0.020  1.374
 FON  C4   O4    double    1.231  0.020  1.231
 FON  C4   C4A   aromatic  1.443  0.020  1.443
 FON  C4A  N5    single    1.412  0.020  1.412
 FON  C4A  C8A   aromatic  1.371  0.020  1.371
 FON  N5   C6    single    1.454  0.020  1.454
 FON  N5   CP1   single    1.348  0.020  1.348
 FON  C6   C7    single    1.527  0.020  1.527
 FON  C6   C9    single    1.523  0.020  1.523
 FON  C6   H61   single    0.970  0.020  1.090
 FON  C7   N8    single    1.445  0.020  1.445
 FON  C7   H7    single    0.970  0.020  1.090
 FON  C7   HC72  single    0.970  0.020  1.090
 FON  N8   C8A   single    1.339  0.020  1.339
 FON  N8   HN8   single    0.860  0.020  1.020
 FON  C9   N10   single    1.439  0.020  1.439
 FON  C9   H91   single    0.970  0.020  1.090
 FON  C9   H92   single    0.970  0.020  1.090
 FON  N10  C14   single    1.355  0.020  1.355
 FON  N10  HN0   single    0.860  0.020  1.020
 FON  C11  C12   aromatic  1.399  0.020  1.399
 FON  C11  C16   aromatic  1.394  0.020  1.394
 FON  C11  C     single    1.478  0.020  1.478
 FON  C12  C13   aromatic  1.375  0.020  1.375
 FON  C12  H12   single    0.930  0.020  1.080
 FON  C13  C14   aromatic  1.409  0.020  1.409
 FON  C13  H13   single    0.930  0.020  1.080
 FON  C14  C15   aromatic  1.405  0.020  1.405
 FON  C15  C16   aromatic  1.382  0.020  1.382
 FON  C15  H15   single    0.930  0.020  1.080
 FON  C16  H16   single    0.930  0.020  1.080
 FON  C    O     double    1.226  0.020  1.226
 FON  C    N     single    1.354  0.020  1.354
 FON  N    CA    single    1.438  0.020  1.438
 FON  N    HN    single    0.860  0.020  1.020
 FON  CA   CB    single    1.531  0.020  1.531
 FON  CA   CT    single    1.522  0.020  1.522
 FON  CA   HA    single    0.970  0.020  1.090
 FON  CB   CG    single    1.521  0.020  1.521
 FON  CB   HB1   single    0.970  0.020  1.090
 FON  CB   HB2   single    0.970  0.020  1.090
 FON  CG   CD    single    1.504  0.020  1.504
 FON  CG   HG1   single    0.970  0.020  1.090
 FON  CG   HG2   single    0.970  0.020  1.090
 FON  CD   OE1   double    1.205  0.020  1.205
 FON  CD   OE2   single    1.329  0.020  1.329
 FON  OE2  HOE2  single    0.850  0.020  0.980
 FON  CT   O1    double    1.205  0.020  1.205
 FON  CT   O2    single    1.323  0.020  1.323
 FON  O2   HO2   single    0.850  0.020  0.980
 FON  CP1  O3    double    1.220  0.020  1.220
 FON  CP1  HCP1  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
 FON  HN1   N1   C8A   119.51  3.000
 FON  HN1   N1   C2    120.28  3.000
 FON  C8A   N1   C2    120.21  3.000
 FON  N3    C2   NA2   120.58  3.000
 FON  N3    C2   N1    123.09  3.000
 FON  NA2   C2   N1    116.32  3.000
 FON  HN22  NA2  HN21  116.40  3.000
 FON  HN22  NA2  C2    121.22  3.000
 FON  HN21  NA2  C2    117.29  3.000
 FON  C4    N3   C2    120.53  3.000
 FON  C4A   C4   O4    122.55  3.000
 FON  C4A   C4   N3    117.52  3.000
 FON  O4    C4   N3    119.92  3.000
 FON  C8A   C4A  N5    117.10  3.000
 FON  C8A   C4A  C4    119.56  3.000
 FON  N5    C4A  C4    122.48  3.000
 FON  CP1   N5   C6    121.84  3.000
 FON  CP1   N5   C4A   122.48  3.000
 FON  C6    N5   C4A   115.48  3.000
 FON  H61   C6   C9    108.98  3.000
 FON  H61   C6   C7    107.21  3.000
 FON  C9    C6   C7    113.12  3.000
 FON  H61   C6   N5    108.24  3.000
 FON  C9    C6   N5    111.39  3.000
 FON  C7    C6   N5    107.71  3.000
 FON  HC72  C7   H7    107.61  3.000
 FON  HC72  C7   N8    108.77  3.000
 FON  H7    C7   N8    111.16  3.000
 FON  HC72  C7   C6    110.45  3.000
 FON  H7    C7   C6    108.66  3.000
 FON  N8    C7   C6    110.17  3.000
 FON  HN8   N8   C8A   120.24  3.000
 FON  HN8   N8   C7    118.96  3.000
 FON  C8A   N8   C7    120.70  3.000
 FON  N8    C8A  C4A   123.13  3.000
 FON  N8    C8A  N1    118.17  3.000
 FON  C4A   C8A  N1    118.59  3.000
 FON  H92   C9   H91   107.02  3.000
 FON  H92   C9   N10   109.43  3.000
 FON  H91   C9   N10   112.08  3.000
 FON  H92   C9   C6    110.05  3.000
 FON  H91   C9   C6    108.59  3.000
 FON  N10   C9   C6    109.62  3.000
 FON  HN0   N10  C14   116.65  3.000
 FON  HN0   N10  C9    116.94  3.000
 FON  C14   N10  C9    124.18  3.000
 FON  C     C11  C16   123.41  3.000
 FON  C     C11  C12   118.90  3.000
 FON  C16   C11  C12   117.67  3.000
 FON  H12   C12  C13   118.92  3.000
 FON  H12   C12  C11   119.69  3.000
 FON  C13   C12  C11   121.39  3.000
 FON  H13   C13  C14   119.31  3.000
 FON  H13   C13  C12   119.75  3.000
 FON  C14   C13  C12   120.95  3.000
 FON  C15   C14  C13   117.77  3.000
 FON  C15   C14  N10   122.56  3.000
 FON  C13   C14  N10   119.66  3.000
 FON  H15   C15  C16   118.71  3.000
 FON  H15   C15  C14   120.81  3.000
 FON  C16   C15  C14   120.47  3.000
 FON  H16   C16  C15   117.46  3.000
 FON  H16   C16  C11   120.77  3.000
 FON  C15   C16  C11   121.73  3.000
 FON  HN    N    CA    117.78  3.000
 FON  HN    N    C     119.33  3.000
 FON  CA    N    C     120.20  3.000
 FON  HA    CA   CT    106.15  3.000
 FON  HA    CA   CB    108.39  3.000
 FON  CT    CA   CB    109.15  3.000
 FON  HA    CA   N     109.43  3.000
 FON  CT    CA   N     113.21  3.000
 FON  CB    CA   N     110.33  3.000
 FON  HB2   CB   HB1   107.00  3.000
 FON  HB2   CB   CG    109.69  3.000
 FON  HB1   CB   CG    110.64  3.000
 FON  HB2   CB   CA    108.30  3.000
 FON  HB1   CB   CA    109.68  3.000
 FON  CG    CB   CA    111.40  3.000
 FON  HG2   CG   HG1   105.53  3.000
 FON  HG2   CG   CD    107.90  3.000
 FON  HG1   CG   CD    108.29  3.000
 FON  HG2   CG   CB    111.46  3.000
 FON  HG1   CG   CB    110.34  3.000
 FON  CD    CG   CB    112.99  3.000
 FON  OE2   CD   OE1   123.22  3.000
 FON  OE2   CD   CG    111.58  3.000
 FON  OE1   CD   CG    125.20  3.000
 FON  HOE2  OE2  CD    110.00  3.000
 FON  O2    CT   O1    124.03  3.000
 FON  O2    CT   CA    112.96  3.000
 FON  O1    CT   CA    122.93  3.000
 FON  HO2   O2   CT    110.06  3.000
 FON  HCP1  CP1  O3    122.44  3.000
 FON  HCP1  CP1  N5    113.02  3.000
 FON  O3    CP1  N5    124.54  3.000
 FON  N     C    O     120.65  3.000
 FON  N     C    C11   117.00  3.000
 FON  O     C    C11   122.35  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
 FON  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 FON  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 FON  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 FON  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 FON  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 FON  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 FON  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 FON  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 FON  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 FON  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 FON  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 FON  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 FON  CONST_13  O4    C4   N3   C2    180.00   0.0  0
 FON  CONST_14  C8A   N1   C2   NA2   180.00   0.0  0
 FON  CONST_15  C4    N3   C2   NA2   180.00   0.0  0
 FON  CONST_16  N5    C4A  C4   O4      0.00   0.0  0
 FON  CONST_17  C8A   C4A  C4   O4    180.00   0.0  0
 FON  CONST_18  C12   C13  C14  N10   180.00   0.0  0
 FON  CONST_19  C16   C15  C14  N10   180.00   0.0  0
 FON  CONST_20  C     C11  C12  C13   180.00   0.0  0
 FON  CONST_21  C     C11  C16  C15   180.00   0.0  0
 FON  CONST_22  HN1   N1   C2   N3    180.00   0.0  0
 FON  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 FON  CONST_24  H15   C15  C16  C11   180.00   0.0  0
 FON  CONST_25  H16   C16  C11  C12   180.00   0.0  0
 FON  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 FON  CONST_27  O3    CP1  N5   C4A   180.00   0.0  0
 FON  CONST_28  O3    CP1  N5   C6      0.00   0.0  0
 FON  CONST_29  C13   C14  N10  C9    180.00   0.0  0
 FON  CONST_30  C15   C14  N10  C9      0.00   0.0  0
 FON  CONST_31  HN21  NA2  C2   N1    180.00   0.0  0
 FON  CONST_33  HN0   N10  C14  C13     0.00   0.0  0
 FON  CONST_34  CA    N    C    C11   180.00   0.0  0
 FON  CONST_36  CA    N    C    O       0.00   0.0  0
 FON  CONST_37  HO2   O2   CT   CA    180.00   0.0  0
 FON  CONST_38  HOE2  OE2  CD   CG    180.00   0.0  0
 FON  Var_01    C7    N8   C8A  N1    176.81  30.0  1
 FON  Var_02    C6    N5   C4A  C4   -139.77  30.0  1
 FON  Var_03    C8A   N8   C7   C6    -27.68  30.0  1
 FON  Var_04    C14   N10  C9   C6   -170.88  30.0  3
 FON  Var_05    O     C    C11  C12    17.86  30.0  2
 FON  Var_06    CD    CG   CB   CA   -177.06  30.0  3
 FON  Var_07    OE1   CD   CG   CB     -0.66  30.0  3

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
 FON  chir_01  C6  N5  C7  C9  negativ
 FON  chir_02  CA  N   CB  CT  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
 FON  plan-1  N10   0.020
 FON  plan-1  C11   0.020
 FON  plan-1  C12   0.020
 FON  plan-1  C13   0.020
 FON  plan-1  C14   0.020
 FON  plan-1  C15   0.020
 FON  plan-1  C16   0.020
 FON  plan-1  H12   0.020
 FON  plan-1  H13   0.020
 FON  plan-1  H15   0.020
 FON  plan-1  H16   0.020
 FON  plan-1  C     0.020
 FON  plan-2  CG    0.020
 FON  plan-2  CD    0.020
 FON  plan-2  OE1   0.020
 FON  plan-2  OE2   0.020
 FON  plan-2  HOE2  0.020
 FON  plan-3  CA    0.020
 FON  plan-3  CT    0.020
 FON  plan-3  O1    0.020
 FON  plan-3  O2    0.020
 FON  plan-3  HO2   0.020
 FON  plan-4  C4A   0.020
 FON  plan-4  N5    0.020
 FON  plan-4  C6    0.020
 FON  plan-4  CP1   0.020
 FON  plan-4  O3    0.020
 FON  plan-4  HCP1  0.020
 FON  plan-5  C11   0.020
 FON  plan-5  O     0.020
 FON  plan-5  N     0.020
 FON  plan-5  CA    0.020
 FON  plan-5  HN    0.020
 FON  plan-5  C     0.020
 FON  plan-6  C2    0.020
 FON  plan-6  NA2   0.020
 FON  plan-6  HN21  0.020
 FON  plan-6  HN22  0.020
 FON  plan-7  N1    0.020
 FON  plan-7  C2    0.020
 FON  plan-7  NA2   0.020
 FON  plan-7  N3    0.020
 FON  plan-7  C4    0.020
 FON  plan-7  O4    0.020
 FON  plan-7  C4A   0.020
 FON  plan-7  N5    0.020
 FON  plan-7  N8    0.020
 FON  plan-7  C8A   0.020
 FON  plan-7  HN1   0.020
 FON  plan-8  C9    0.020
 FON  plan-8  N10   0.020
 FON  plan-8  C14   0.020
 FON  plan-8  HN0   0.020

