# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 16:52:58 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  51  32  .  2021-08-08  2022-09-22
;
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  -1.1803  -0.0145   7.8125
 DHF  C2    C  CR6    0   0.666  -0.0481  -0.3524   8.5002
 DHF  NA2   N  NH2    0  -0.825  -0.2182  -0.6570   9.7963
 DHF  N3    N  N      0  -0.528   1.1269  -0.4120   7.9535
 DHF  C4    C  CR6    0   0.396   1.2905  -0.1653   6.6068
 DHF  O4    O  OC     0  -0.510   2.4048  -0.2627   6.0975
 DHF  C4A   C  CR6    0  -0.110   0.1178   0.2047   5.8517
 DHF  N5    N  N      0  -0.406   0.1668   0.3118   4.4676
 DHF  C6    C  C      0   0.186  -0.8438   0.7574   3.8443
 DHF  C7    C  CH2    0  -0.323  -2.0677   1.2885   4.5486
 DHF  N8    N  NH1    0  -0.668  -2.2101   0.5802   5.8024
 DHF  C8A   C  CR6    0   0.654  -1.0986   0.2797   6.4882
 DHF  C9    C  CH2    0  -0.324  -0.8599   0.8054   2.3492
 DHF  N10   N  NH1    0  -0.699   0.3977   0.3953   1.8054
 DHF  C11   C  CR6    0  -0.083   1.0384  -0.4422  -2.2474
 DHF  C12   C  CR16   0  -0.260   1.9907  -0.7609  -1.2745
 DHF  C13   C  CR16   0  -0.343   1.7836  -0.4786   0.0571
 DHF  C14   C  CR6    0   0.395   0.5873   0.1250   0.4888
 DHF  C15   C  CR16   0  -0.349  -0.3775   0.4348  -0.4833
 DHF  C16   C  CR16   0  -0.281  -0.1456   0.1550  -1.8182
 DHF  O     O  O      0  -0.513   2.1417  -1.6548  -3.9565
 DHF  N     N  NH1    0  -0.639   0.5806  -0.1597  -4.5953
 DHF  CA    C  CH1    0  -0.184   0.8028  -0.3419  -6.0112
 DHF  CB    C  CH2    0  -0.446  -0.4077   0.1819  -6.7867
 DHF  CG    C  CH2    0  -0.576  -1.6944  -0.5648  -6.4723
 DHF  CD    C  C      0   0.411  -2.9414  -0.1054  -7.2476
 DHF  OE1   O  O      0  -0.609  -2.8219   0.8584  -8.0295
 DHF  OE2   O  OC    -1  -0.634  -3.9902  -0.7468  -7.0228
 DHF  CT    C  C      0   0.410   2.1048   0.3348  -6.5095
 DHF  O1    O  O      0  -0.621   2.4705  -0.0071  -7.6529
 DHF  O2    O  OC    -1  -0.602   2.6529   1.1637  -5.7630
 DHF  HN1   H  HNR6   0   0.434  -2.0729   0.0237   8.2848
 DHF  HN21  H  HNH2   0   0.409   0.6104  -0.7688  10.3551
 DHF  HN22  H  HNH2   0   0.412  -1.0567  -0.3956  10.2871
 DHF  H71   H  HCH2   0   0.276  -2.9628   1.1301   3.9476
 DHF  H72   H  HCH2   0   0.262  -1.9637   2.3725   4.6983
 DHF  HN8   H  HNH1   0   0.416  -3.0982   0.6264   6.2761
 DHF  H91   H  HCH2   0   0.255  -1.6868   0.1678   2.0019
 DHF  H92   H  HCH2   0   0.256  -1.1256   1.8244   2.0338
 DHF  HN0   H  HNH1   0   0.390   1.0562   0.0271   2.4761
 DHF  H12   H  HCR6   0   0.249   2.9156  -1.2380  -1.5716
 DHF  H13   H  HCR6   0   0.257   2.5454  -0.7302   0.7857
 DHF  H15   H  HCR6   0   0.270  -1.3173   0.8896  -0.1998
 DHF  H16   H  HCR6   0   0.246  -0.9339   0.3904  -2.5230
 DHF  HN    H  HNH1   0   0.386   0.1058   0.6859  -4.3229
 DHF  HA    H  HCH1   0   0.223   0.8914  -1.4153  -6.2029
 DHF  HB1   H  HCH2   0   0.209  -0.5309   1.2512  -6.5830
 DHF  HB2   H  HCH2   0   0.225  -0.1843   0.1001  -7.8510
 DHF  HG1   H  HCH2   0   0.217  -1.5474  -1.6346  -6.6625
 DHF  HG2   H  HCH2   0   0.221  -1.9181  -0.5000  -5.4017
 DHF  C     C  C      0   0.534   1.3120  -0.7968  -3.6658

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    1.342  0.020  1.342
 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  1.443  0.020  1.443
 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    1.509  0.020  1.509
 DHF  C6   C9    single    1.496  0.020  1.496
 DHF  C7   N8    single    1.447  0.020  1.447
 DHF  C7   H71   single    0.970  0.020  1.090
 DHF  C7   H72   single    0.970  0.020  1.090
 DHF  N8   C8A   single    1.340  0.020  1.340
 DHF  N8   HN8   single    0.890  0.020  1.040
 DHF  C9   N10   single    1.430  0.020  1.430
 DHF  C9   H91   single    0.970  0.020  1.090
 DHF  C9   H92   single    0.970  0.020  1.090
 DHF  N10  C14   single    1.357  0.020  1.357
 DHF  N10  HN0   single    0.890  0.020  1.040
 DHF  C11  C12   aromatic  1.398  0.020  1.398
 DHF  C11  C16   aromatic  1.394  0.020  1.394
 DHF  C11  C     single    1.487  0.020  1.487
 DHF  C12  C13   aromatic  1.377  0.020  1.377
 DHF  C12  H12   single    0.930  0.020  1.080
 DHF  C13  C14   aromatic  1.408  0.020  1.408
 DHF  C13  H13   single    0.930  0.020  1.080
 DHF  C14  C15   aromatic  1.404  0.020  1.404
 DHF  C15  C16   aromatic  1.383  0.020  1.383
 DHF  C15  H15   single    0.930  0.020  1.080
 DHF  C16  H16   single    0.930  0.020  1.080
 DHF  C    O     double    1.228  0.020  1.228
 DHF  C    N     single    1.343  0.020  1.343
 DHF  N    CA    single    1.445  0.020  1.445
 DHF  N    HN    single    0.890  0.020  1.040
 DHF  CA   CB    single    1.530  0.020  1.530
 DHF  CA   CT    single    1.550  0.020  1.550
 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    1.539  0.020  1.539
 DHF  CG   HG1   single    0.970  0.020  1.090
 DHF  CG   HG2   single    0.970  0.020  1.090
 DHF  CD   OE1   deloc     1.247  0.020  1.247
 DHF  CD   OE2   deloc     1.250  0.020  1.250
 DHF  CT   O1    deloc     1.248  0.020  1.248
 DHF  CT   O2    deloc     1.243  0.020  1.243

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   120.02  3.000
 DHF  HN1   N1   C2    120.38  3.000
 DHF  C8A   N1   C2    119.60  3.000
 DHF  N3    C2   NA2   120.75  3.000
 DHF  N3    C2   N1    123.33  3.000
 DHF  NA2   C2   N1    115.91  3.000
 DHF  HN22  NA2  HN21  116.39  3.000
 DHF  HN22  NA2  C2    121.18  3.000
 DHF  HN21  NA2  C2    117.22  3.000
 DHF  C4    N3   C2    120.72  3.000
 DHF  C4A   C4   O4    122.70  3.000
 DHF  C4A   C4   N3    117.42  3.000
 DHF  O4    C4   N3    119.88  3.000
 DHF  C8A   C4A  N5    119.23  3.000
 DHF  C8A   C4A  C4    119.39  3.000
 DHF  N5    C4A  C4    120.83  3.000
 DHF  C6    N5   C4A   119.25  3.000
 DHF  C9    C6   C7    116.52  3.000
 DHF  C9    C6   N5    120.74  3.000
 DHF  C7    C6   N5    122.73  3.000
 DHF  H72   C7   H71   107.22  3.000
 DHF  H72   C7   N8    111.96  3.000
 DHF  H71   C7   N8    109.02  3.000
 DHF  H72   C7   C6    109.51  3.000
 DHF  H71   C7   C6    110.96  3.000
 DHF  N8    C7   C6    108.18  3.000
 DHF  HN8   N8   C8A   120.05  3.000
 DHF  HN8   N8   C7    118.14  3.000
 DHF  C8A   N8   C7    118.13  3.000
 DHF  N8    C8A  C4A   120.60  3.000
 DHF  N8    C8A  N1    119.82  3.000
 DHF  C4A   C8A  N1    119.51  3.000
 DHF  H92   C9   H91   105.37  3.000
 DHF  H92   C9   N10   111.67  3.000
 DHF  H91   C9   N10   112.01  3.000
 DHF  H92   C9   C6    108.61  3.000
 DHF  H91   C9   C6    107.75  3.000
 DHF  N10   C9   C6    111.18  3.000
 DHF  HN0   N10  C14   118.73  3.000
 DHF  HN0   N10  C9    115.19  3.000
 DHF  C14   N10  C9    123.28  3.000
 DHF  C     C11  C16   123.51  3.000
 DHF  C     C11  C12   118.94  3.000
 DHF  C16   C11  C12   117.51  3.000
 DHF  H12   C12  C13   118.97  3.000
 DHF  H12   C12  C11   119.44  3.000
 DHF  C13   C12  C11   121.58  3.000
 DHF  H13   C13  C14   119.39  3.000
 DHF  H13   C13  C12   119.79  3.000
 DHF  C14   C13  C12   120.82  3.000
 DHF  C15   C14  C13   117.79  3.000
 DHF  C15   C14  N10   122.11  3.000
 DHF  C13   C14  N10   120.10  3.000
 DHF  H15   C15  C16   118.91  3.000
 DHF  H15   C15  C14   120.55  3.000
 DHF  C16   C15  C14   120.54  3.000
 DHF  H16   C16  C15   117.50  3.000
 DHF  H16   C16  C11   120.72  3.000
 DHF  C15   C16  C11   121.75  3.000
 DHF  HN    N    CA    116.31  3.000
 DHF  HN    N    C     117.89  3.000
 DHF  CA    N    C     122.31  3.000
 DHF  HA    CA   CT    107.70  3.000
 DHF  HA    CA   CB    108.13  3.000
 DHF  CT    CA   CB    110.63  3.000
 DHF  HA    CA   N     107.93  3.000
 DHF  CT    CA   N     112.91  3.000
 DHF  CB    CA   N     109.38  3.000
 DHF  HB2   CB   HB1   106.12  3.000
 DHF  HB2   CB   CG    109.77  3.000
 DHF  HB1   CB   CG    110.22  3.000
 DHF  HB2   CB   CA    107.87  3.000
 DHF  HB1   CB   CA    109.21  3.000
 DHF  CG    CB   CA    113.37  3.000
 DHF  HG2   CG   HG1   104.75  3.000
 DHF  HG2   CG   CD    108.01  3.000
 DHF  HG1   CG   CD    108.21  3.000
 DHF  HG2   CG   CB    110.23  3.000
 DHF  HG1   CG   CB    109.26  3.000
 DHF  CD    CG   CB    115.79  3.000
 DHF  OE2   CD   OE1   126.15  3.000
 DHF  OE2   CD   CG    115.87  3.000
 DHF  OE1   CD   CG    117.98  3.000
 DHF  O2    CT   O1    127.13  3.000
 DHF  O2    CT   CA    117.94  3.000
 DHF  O1    CT   CA    114.91  3.000
 DHF  N     C    O     122.36  3.000
 DHF  N     C    C11   116.52  3.000
 DHF  O     C    C11   121.09  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  Var_01    C7    N8   C8A  N1    160.62  30.0  1
 DHF  Var_02    C7    C6   N5   C4A     5.23  30.0  1
 DHF  Var_03    N8    C7   C6   N5    -30.57  30.0  1
 DHF  Var_04    C8A   C4A  N5   C6     15.05  30.0  1
 DHF  Var_05    C8A   N8   C7   C6     38.02  30.0  1
 DHF  Var_06    N10   C9   C6   N5     -4.28  30.0  3
 DHF  Var_07    C14   N10  C9   C6    168.27  30.0  3
 DHF  Var_08    O     C    C11  C12    19.95  30.0  2
 DHF  Var_09    CD    CG   CB   CA   -178.58  30.0  3
 DHF  Var_10    OE1   CD   CG   CB     -2.40  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-3  CA    0.020
 DHF  plan-3  CT    0.020
 DHF  plan-3  O1    0.020
 DHF  plan-3  O2    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

