# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:16:17 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: N-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-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(NCC(=N2)CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=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
 DHF  DHF  'N-[(4-{[(2-amino-4-oxo-1,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid'  ligand  53  32  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DHF
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
 DHF  N1    N  NR16  0  -0.734  -0.9899   0.3456   7.9285
 DHF  C2    C  CR6   0   0.663   0.2226   0.2890   8.5583
 DHF  NA2   N  NH2   0  -0.824   0.1861   0.2771   9.9015
 DHF  N3    N  N     0  -0.526   1.3521   0.2182   7.9255
 DHF  C4    C  CR6   0   0.396   1.3850   0.1660   6.5475
 DHF  O4    O  OC    0  -0.509   2.4612   0.0532   5.9648
 DHF  C4A   C  CR6   0  -0.110   0.1255   0.2523   5.8503
 DHF  N5    N  N     0  -0.405   0.0634   0.0928   4.4721
 DHF  C6    C  C     0   0.180  -1.0345   0.2914   3.8704
 DHF  C7    C  CH2   0  -0.316  -2.2762   0.7950   4.5625
 DHF  N8    N  NH1   0  -0.672  -2.2285   0.3909   5.9516
 DHF  C8A   C  CR6   0   0.658  -1.0414   0.3485   6.5703
 DHF  C9    C  CH2   0  -0.318  -1.1376   0.0908   2.3906
 DHF  N10   N  NH1   0  -0.702   0.1260  -0.2817   1.8368
 DHF  C11   C  CR6   0  -0.083   0.9476  -0.6260  -2.2446
 DHF  C12   C  CR16  0  -0.255   1.9401  -0.8320  -1.2801
 DHF  C13   C  CR16  0  -0.343   1.6696  -0.7160   0.0628
 DHF  C14   C  CR6   0   0.412   0.3717  -0.4001   0.5138
 DHF  C15   C  CR16  0  -0.355  -0.6344  -0.2225  -0.4527
 DHF  C16   C  CR16  0  -0.274  -0.3405  -0.3311  -1.7984
 DHF  O     O  O     0  -0.493   2.2964  -1.3572  -4.0544
 DHF  N     N  NH1   0  -0.670   0.4684  -0.1596  -4.5631
 DHF  CA    C  CH1   0  -0.167   0.7648  -0.2009  -5.9701
 DHF  CB    C  CH2   0  -0.478  -0.3671   0.4452  -6.7730
 DHF  CG    C  CH2   0  -0.578  -1.6649  -0.3350  -6.6369
 DHF  CD    C  C     0   0.555  -2.7776   0.2358  -7.4724
 DHF  OE1   O  O     0  -0.442  -2.6797   1.1953  -8.1955
 DHF  OE2   O  OH1   0  -0.595  -3.9049  -0.4508  -7.3228
 DHF  CT    C  C     0   0.539   2.0796   0.4791  -6.3231
 DHF  O1    O  O     0  -0.441   2.7546   0.1533  -7.2667
 DHF  O2    O  OH1   0  -0.585   2.3619   1.4977  -5.5280
 DHF  HN1   H  HNR6  0   0.434  -1.8428   0.4070   8.4668
 DHF  HN21  H  HNH2  0   0.409   1.0610   0.4147  10.3786
 DHF  HN22  H  HNH2  0   0.411  -0.6355   0.5842  10.3951
 DHF  H71   H  HCH2  0   0.275  -3.1728   0.3788   4.1031
 DHF  H72   H  HCH2  0   0.263  -2.3365   1.8873   4.4543
 DHF  HN8   H  HNH1  0   0.417  -3.0753   0.4616   6.4934
 DHF  H91   H  HCH2  0   0.259  -1.9114  -0.6652   2.1954
 DHF  H92   H  HCH2  0   0.256  -1.5160   1.0218   1.9437
 DHF  HN0   H  HNH1  0   0.394   0.8814  -0.3915   2.4969
 DHF  H12   H  HCR6  0   0.254   2.9472  -1.0747  -1.5934
 DHF  H13   H  HCR6  0   0.261   2.4618  -0.8643   0.7868
 DHF  H15   H  HCR6  0   0.273  -1.6514  -0.0054  -0.1550
 DHF  H16   H  HCR6  0   0.249  -1.1546  -0.2082  -2.5023
 DHF  HN    H  HNH1  0   0.406  -0.1659   0.5527  -4.2378
 DHF  HA    H  HCH1  0   0.289   0.8659  -1.2410  -6.2902
 DHF  HB1   H  HCH2  0   0.261  -0.5045   1.4799  -6.4489
 DHF  HB2   H  HCH2  0   0.272  -0.0673   0.4783  -7.8211
 DHF  HG1   H  HCH2  0   0.290  -1.5146  -1.3774  -6.9349
 DHF  HG2   H  HCH2  0   0.285  -2.0052  -0.3733  -5.5985
 DHF  HOE2  H  HOH1  0   0.481  -4.6020  -0.0685  -7.8771
 DHF  HO2   H  HOH1  0   0.485   3.1895   1.9167  -5.8090
 DHF  C     C  C     0   0.550   1.3021  -0.7504  -3.6732

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
 DHF  N1   C2    aromatic  1.367  0.020  1.367
 DHF  N1   C8A   aromatic  1.359  0.020  1.359
 DHF  N1   HN1   single    0.860  0.020  1.020
 DHF  C2   NA2   single    1.344  0.020  1.344
 DHF  C2   N3    aromatic  1.297  0.020  1.297
 DHF  NA2  HN21  single    0.890  0.020  1.040
 DHF  NA2  HN22  single    0.890  0.020  1.040
 DHF  N3   C4    aromatic  1.379  0.020  1.379
 DHF  C4   O4    double    1.229  0.020  1.229
 DHF  C4   C4A   aromatic  1.442  0.020  1.442
 DHF  C4A  N5    single    1.389  0.020  1.389
 DHF  C4A  C8A   aromatic  1.375  0.020  1.375
 DHF  N5   C6    double    1.268  0.020  1.268
 DHF  C6   C7    single    1.508  0.020  1.508
 DHF  C6   C9    single    1.497  0.020  1.497
 DHF  C7   N8    single    1.448  0.020  1.448
 DHF  C7   H71   single    0.970  0.020  1.090
 DHF  C7   H72   single    0.970  0.020  1.090
 DHF  N8   C8A   single    1.339  0.020  1.339
 DHF  N8   HN8   single    0.890  0.020  1.040
 DHF  C9   N10   single    1.429  0.020  1.429
 DHF  C9   H91   single    0.970  0.020  1.090
 DHF  C9   H92   single    0.970  0.020  1.090
 DHF  N10  C14   single    1.351  0.020  1.351
 DHF  N10  HN0   single    0.860  0.020  1.020
 DHF  C11  C12   aromatic  1.399  0.020  1.399
 DHF  C11  C16   aromatic  1.395  0.020  1.395
 DHF  C11  C     single    1.477  0.020  1.477
 DHF  C12  C13   aromatic  1.375  0.020  1.375
 DHF  C12  H12   single    0.930  0.020  1.080
 DHF  C13  C14   aromatic  1.410  0.020  1.410
 DHF  C13  H13   single    0.930  0.020  1.080
 DHF  C14  C15   aromatic  1.406  0.020  1.406
 DHF  C15  C16   aromatic  1.382  0.020  1.382
 DHF  C15  H15   single    0.930  0.020  1.080
 DHF  C16  H16   single    0.930  0.020  1.080
 DHF  C    O     double    1.226  0.020  1.226
 DHF  C    N     single    1.355  0.020  1.355
 DHF  N    CA    single    1.438  0.020  1.438
 DHF  N    HN    single    0.890  0.020  1.040
 DHF  CA   CB    single    1.531  0.020  1.531
 DHF  CA   CT    single    1.522  0.020  1.522
 DHF  CA   HA    single    0.970  0.020  1.090
 DHF  CB   CG    single    1.520  0.020  1.520
 DHF  CB   HB1   single    0.970  0.020  1.090
 DHF  CB   HB2   single    0.970  0.020  1.090
 DHF  CG   CD    single    1.504  0.020  1.504
 DHF  CG   HG1   single    0.970  0.020  1.090
 DHF  CG   HG2   single    0.970  0.020  1.090
 DHF  CD   OE1   double    1.205  0.020  1.205
 DHF  CD   OE2   single    1.328  0.020  1.328
 DHF  OE2  HOE2  single    0.850  0.020  0.980
 DHF  CT   O1    double    1.205  0.020  1.205
 DHF  CT   O2    single    1.323  0.020  1.323
 DHF  O2   HO2   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
 DHF  HN1   N1   C8A   120.01  3.000
 DHF  HN1   N1   C2    120.37  3.000
 DHF  C8A   N1   C2    119.60  3.000
 DHF  N3    C2   NA2   120.73  3.000
 DHF  N3    C2   N1    123.36  3.000
 DHF  NA2   C2   N1    115.89  3.000
 DHF  HN22  NA2  HN21  115.83  3.000
 DHF  HN22  NA2  C2    120.65  3.000
 DHF  HN21  NA2  C2    116.69  3.000
 DHF  C4    N3   C2    120.69  3.000
 DHF  C4A   C4   O4    122.76  3.000
 DHF  C4A   C4   N3    117.38  3.000
 DHF  O4    C4   N3    119.86  3.000
 DHF  C8A   C4A  N5    119.33  3.000
 DHF  C8A   C4A  C4    119.50  3.000
 DHF  N5    C4A  C4    120.79  3.000
 DHF  C6    N5   C4A   119.46  3.000
 DHF  C9    C6   C7    116.21  3.000
 DHF  C9    C6   N5    120.53  3.000
 DHF  C7    C6   N5    123.20  3.000
 DHF  H72   C7   H71   107.03  3.000
 DHF  H72   C7   N8    111.94  3.000
 DHF  H71   C7   N8    108.96  3.000
 DHF  H72   C7   C6    109.38  3.000
 DHF  H71   C7   C6    110.87  3.000
 DHF  N8    C7   C6    108.66  3.000
 DHF  HN8   N8   C8A   119.91  3.000
 DHF  HN8   N8   C7    117.95  3.000
 DHF  C8A   N8   C7    118.78  3.000
 DHF  N8    C8A  C4A   120.84  3.000
 DHF  N8    C8A  N1    119.69  3.000
 DHF  C4A   C8A  N1    119.41  3.000
 DHF  H92   C9   H91   105.54  3.000
 DHF  H92   C9   N10   111.55  3.000
 DHF  H91   C9   N10   111.98  3.000
 DHF  H92   C9   C6    108.18  3.000
 DHF  H91   C9   C6    108.43  3.000
 DHF  N10   C9   C6    110.93  3.000
 DHF  HN0   N10  C14   119.67  3.000
 DHF  HN0   N10  C9    115.89  3.000
 DHF  C14   N10  C9    124.28  3.000
 DHF  C     C11  C16   123.29  3.000
 DHF  C     C11  C12   118.95  3.000
 DHF  C16   C11  C12   117.76  3.000
 DHF  H12   C12  C13   119.00  3.000
 DHF  H12   C12  C11   119.58  3.000
 DHF  C13   C12  C11   121.42  3.000
 DHF  H13   C13  C14   119.34  3.000
 DHF  H13   C13  C12   119.83  3.000
 DHF  C14   C13  C12   120.83  3.000
 DHF  C15   C14  C13   117.85  3.000
 DHF  C15   C14  N10   122.13  3.000
 DHF  C13   C14  N10   120.02  3.000
 DHF  H15   C15  C16   118.94  3.000
 DHF  H15   C15  C14   120.59  3.000
 DHF  C16   C15  C14   120.47  3.000
 DHF  H16   C16  C15   117.65  3.000
 DHF  H16   C16  C11   120.68  3.000
 DHF  C15   C16  C11   121.65  3.000
 DHF  HN    N    CA    117.76  3.000
 DHF  HN    N    C     118.91  3.000
 DHF  CA    N    C     120.20  3.000
 DHF  HA    CA   CT    106.11  3.000
 DHF  HA    CA   CB    108.45  3.000
 DHF  CT    CA   CB    109.18  3.000
 DHF  HA    CA   N     109.45  3.000
 DHF  CT    CA   N     113.09  3.000
 DHF  CB    CA   N     110.40  3.000
 DHF  HB2   CB   HB1   106.91  3.000
 DHF  HB2   CB   CG    109.65  3.000
 DHF  HB1   CB   CG    110.60  3.000
 DHF  HB2   CB   CA    108.28  3.000
 DHF  HB1   CB   CA    109.70  3.000
 DHF  CG    CB   CA    111.57  3.000
 DHF  HG2   CG   HG1   105.54  3.000
 DHF  HG2   CG   CD    108.10  3.000
 DHF  HG1   CG   CD    108.17  3.000
 DHF  HG2   CG   CB    111.63  3.000
 DHF  HG1   CG   CB    110.31  3.000
 DHF  CD    CG   CB    112.77  3.000
 DHF  OE2   CD   OE1   123.22  3.000
 DHF  OE2   CD   CG    111.66  3.000
 DHF  OE1   CD   CG    125.12  3.000
 DHF  HOE2  OE2  CD    110.01  3.000
 DHF  O2    CT   O1    124.01  3.000
 DHF  O2    CT   CA    112.90  3.000
 DHF  O1    CT   CA    123.01  3.000
 DHF  HO2   O2   CT    109.94  3.000
 DHF  N     C    O     120.72  3.000
 DHF  N     C    C11   116.80  3.000
 DHF  O     C    C11   122.49  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
 DHF  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 DHF  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 DHF  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 DHF  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 DHF  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 DHF  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 DHF  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 DHF  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 DHF  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 DHF  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 DHF  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 DHF  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 DHF  CONST_13  O4    C4   N3   C2    180.00   0.0  0
 DHF  CONST_14  C8A   N1   C2   NA2   180.00   0.0  0
 DHF  CONST_15  C4    N3   C2   NA2   180.00   0.0  0
 DHF  CONST_16  N5    C4A  C4   O4      0.00   0.0  0
 DHF  CONST_17  C8A   C4A  C4   O4    180.00   0.0  0
 DHF  CONST_18  C12   C13  C14  N10   180.00   0.0  0
 DHF  CONST_19  C16   C15  C14  N10   180.00   0.0  0
 DHF  CONST_20  C     C11  C12  C13   180.00   0.0  0
 DHF  CONST_21  C     C11  C16  C15   180.00   0.0  0
 DHF  CONST_22  HN1   N1   C2   N3    180.00   0.0  0
 DHF  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 DHF  CONST_24  H15   C15  C16  C11   180.00   0.0  0
 DHF  CONST_25  H16   C16  C11  C12   180.00   0.0  0
 DHF  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 DHF  CONST_27  C13   C14  N10  C9    180.00   0.0  0
 DHF  CONST_28  C15   C14  N10  C9      0.00   0.0  0
 DHF  CONST_29  HN21  NA2  C2   N1    180.00   0.0  0
 DHF  CONST_31  HN0   N10  C14  C13     0.00   0.0  0
 DHF  CONST_32  CA    N    C    C11   180.00   0.0  0
 DHF  CONST_34  CA    N    C    O       0.00   0.0  0
 DHF  CONST_35  HO2   O2   CT   CA    180.00   0.0  0
 DHF  CONST_36  HOE2  OE2  CD   CG    180.00   0.0  0
 DHF  Var_01    C7    N8   C8A  N1    161.57  30.0  1
 DHF  Var_02    C7    C6   N5   C4A     4.58  30.0  1
 DHF  Var_03    N8    C7   C6   N5    -27.52  30.0  1
 DHF  Var_04    C8A   C4A  N5   C6     13.36  30.0  1
 DHF  Var_05    C8A   N8   C7   C6     34.74  30.0  1
 DHF  Var_06    N10   C9   C6   N5     -1.97  30.0  3
 DHF  Var_07    C14   N10  C9   C6   -173.15  30.0  3
 DHF  Var_08    O     C    C11  C12    19.92  30.0  2
 DHF  Var_09    CD    CG   CB   CA   -177.01  30.0  3
 DHF  Var_10    OE1   CD   CG   CB      0.93  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
 DHF  chir_01  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
 DHF  plan-1  N10   0.020
 DHF  plan-1  C11   0.020
 DHF  plan-1  C12   0.020
 DHF  plan-1  C13   0.020
 DHF  plan-1  C14   0.020
 DHF  plan-1  C15   0.020
 DHF  plan-1  C16   0.020
 DHF  plan-1  H12   0.020
 DHF  plan-1  H13   0.020
 DHF  plan-1  H15   0.020
 DHF  plan-1  H16   0.020
 DHF  plan-1  C     0.020
 DHF  plan-2  CG    0.020
 DHF  plan-2  CD    0.020
 DHF  plan-2  OE1   0.020
 DHF  plan-2  OE2   0.020
 DHF  plan-2  HOE2  0.020
 DHF  plan-3  CA    0.020
 DHF  plan-3  CT    0.020
 DHF  plan-3  O1    0.020
 DHF  plan-3  O2    0.020
 DHF  plan-3  HO2   0.020
 DHF  plan-4  C11   0.020
 DHF  plan-4  O     0.020
 DHF  plan-4  N     0.020
 DHF  plan-4  CA    0.020
 DHF  plan-4  HN    0.020
 DHF  plan-4  C     0.020
 DHF  plan-5  C2    0.020
 DHF  plan-5  NA2   0.020
 DHF  plan-5  HN21  0.020
 DHF  plan-5  HN22  0.020
 DHF  plan-6  N1    0.020
 DHF  plan-6  C2    0.020
 DHF  plan-6  NA2   0.020
 DHF  plan-6  N3    0.020
 DHF  plan-6  C4    0.020
 DHF  plan-6  O4    0.020
 DHF  plan-6  C4A   0.020
 DHF  plan-6  N5    0.020
 DHF  plan-6  N8    0.020
 DHF  plan-6  C8A   0.020
 DHF  plan-6  HN1   0.020
 DHF  plan-7  C9    0.020
 DHF  plan-7  N10   0.020
 DHF  plan-7  C14   0.020
 DHF  plan-7  HN0   0.020

