# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 18:17:46 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=NC2=C(N(C=O)[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=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
 FFO  FFO  'N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid'  ligand  55  34  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FFO
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
 FFO  N1    N  N      0  -0.527  22.2391  58.7265  22.8323
 FFO  C2    C  C      0   0.687  22.5142  59.7331  23.6225
 FFO  NA2   N  NH2    0  -0.828  23.4095  60.6498  23.2366
 FFO  N3    N  NH1    0  -0.717  21.9063  59.9084  24.8180
 FFO  C4    C  C      0   0.532  20.8979  59.0726  25.3128
 FFO  O4    O  O      0  -0.486  20.3414  59.3638  26.3626
 FFO  C4A   C  C      0  -0.025  20.6613  57.9474  24.4835
 FFO  N5    N  NT     0  -0.473  19.6415  57.0193  24.7760
 FFO  C6    C  CH1    0  -0.201  18.9075  56.5407  23.6194
 FFO  C7    C  CH2    0  -0.253  19.9184  55.9209  22.6528
 FFO  N8    N  NH1    0  -0.661  20.9901  56.8596  22.4029
 FFO  C8A   C  C      0   0.504  21.3096  57.8459  23.2600
 FFO  C9    C  CH2    0  -0.284  18.0896  57.6408  22.9219
 FFO  N10   N  NH1    0  -0.697  17.3852  58.5121  23.8134
 FFO  C11   C  C      0  -0.074  18.3152  62.4859  24.8140
 FFO  C12   C  C1     0  -0.265  17.3173  61.7668  25.4761
 FFO  C13   C  C1     0  -0.348  17.0273  60.4609  25.1466
 FFO  C14   C  C      0   0.412  17.7197  59.7965  24.1172
 FFO  C15   C  C1     0  -0.337  18.7011  60.5280  23.4282
 FFO  C16   C  C1     0  -0.283  18.9850  61.8337  23.7787
 FFO  O     O  O      0  -0.514  17.7750  64.5079  25.9265
 FFO  N     N  NH1    0  -0.665  19.7115  64.4452  24.7729
 FFO  CA    C  CH1    0  -0.173  20.1181  65.8175  24.9948
 FFO  CB    C  CH2    0  -0.411  20.7444  65.9811  26.3910
 FFO  CG    C  CH2    0  -0.585  21.0050  67.4194  26.8077
 FFO  CD    C  C      0   0.408  21.5246  67.6161  28.2472
 FFO  OE1   O  O      0  -0.628  21.6635  68.8035  28.6120
 FFO  OE2   O  OC    -1  -0.606  21.7728  66.5992  28.9259
 FFO  CT    C  C      0   0.412  21.1213  66.2025  23.8795
 FFO  O1    O  O      0  -0.601  21.7635  65.2591  23.3691
 FFO  O2    O  OC    -1  -0.592  21.2215  67.4116  23.6092
 FFO  C5A   C  C1     0   0.232  19.6225  56.3057  25.9258
 FFO  O5B   O  O      0  -0.460  20.4166  56.4037  26.8371
 FFO  HN21  H  HNH2   0   0.410  23.9420  60.4771  22.4016
 FFO  HN22  H  HNH2   0   0.415  23.7430  61.3656  23.8596
 FFO  H6    H  HCH1   0   0.283  18.2284  55.7550  23.9548
 FFO  H7    H  HCH2   0   0.256  20.2989  54.9885  23.0792
 FFO  H91   H  HCH2   0   0.256  18.7273  58.2297  22.2665
 FFO  H92   H  HCH2   0   0.267  17.3801  57.1346  22.2618
 FFO  HN0   H  HNH1   0   0.386  16.6838  58.0832  24.3953
 FFO  H12   H  H      0   0.244  16.7591  62.2380  26.2747
 FFO  H13   H  H      0   0.252  16.2545  59.9313  25.6924
 FFO  H15   H  H      0   0.266  19.2550  60.0921  22.6085
 FFO  H16   H  H      0   0.240  19.7435  62.3425  23.1957
 FFO  HN    H  HNH1   0   0.386  20.3781  63.9140  24.2324
 FFO  HA    H  HCH1   0   0.214  19.2389  66.4644  24.9281
 FFO  HB1   H  HCH2   0   0.214  20.0667  65.5197  27.1128
 FFO  HB2   H  HCH2   0   0.198  21.6693  65.3977  26.4263
 FFO  HG1   H  HCH2   0   0.222  21.7185  67.8903  26.1265
 FFO  HG2   H  HCH2   0   0.206  20.0849  68.0054  26.6957
 FFO  H5A   H  H      0   0.193  18.7710  55.6068  25.9555
 FFO  H22   H  HNH1   0   0.416  22.1155  60.7283  25.3722
 FFO  H23   H  HCH2   0   0.263  19.4392  55.6727  21.7044
 FFO  H24   H  HNH1   0   0.396  21.4336  56.8738  21.4992
 FFO  C     C  C      0   0.520  18.5756  63.8959  25.2191

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
 FFO  N1   C2    double    1.309  0.020  1.309
 FFO  N1   C8A   single    1.350  0.020  1.350
 FFO  C2   NA2   single    1.338  0.020  1.338
 FFO  C2   N3    single    1.353  0.020  1.353
 FFO  NA2  HN21  single    0.860  0.020  1.020
 FFO  NA2  HN22  single    0.860  0.020  1.020
 FFO  N3   C4    single    1.400  0.020  1.400
 FFO  N3   H22   single    0.860  0.020  1.020
 FFO  C4   O4    double    1.223  0.020  1.223
 FFO  C4   C4A   single    1.418  0.020  1.418
 FFO  C4A  N5    single    1.410  0.020  1.410
 FFO  C4A  C8A   double    1.388  0.020  1.388
 FFO  N5   C6    single    1.451  0.020  1.451
 FFO  N5   C5A   single    1.353  0.020  1.353
 FFO  C6   C7    single    1.530  0.020  1.530
 FFO  C6   C9    single    1.538  0.020  1.538
 FFO  C6   H6    single    0.970  0.020  1.090
 FFO  C7   N8    single    1.446  0.020  1.446
 FFO  C7   H7    single    0.970  0.020  1.090
 FFO  C7   H23   single    0.970  0.020  1.090
 FFO  N8   C8A   single    1.345  0.020  1.345
 FFO  N8   H24   single    0.860  0.020  1.020
 FFO  C9   N10   single    1.432  0.020  1.432
 FFO  C9   H91   single    0.970  0.020  1.090
 FFO  C9   H92   single    0.970  0.020  1.090
 FFO  N10  C14   single    1.362  0.020  1.362
 FFO  N10  HN0   single    0.860  0.020  1.020
 FFO  C11  C12   aromatic  1.397  0.020  1.397
 FFO  C11  C16   aromatic  1.395  0.020  1.395
 FFO  C11  C     single    1.490  0.020  1.490
 FFO  C12  C13   aromatic  1.378  0.020  1.378
 FFO  C12  H12   single    0.930  0.020  1.080
 FFO  C13  C14   aromatic  1.407  0.020  1.407
 FFO  C13  H13   single    0.930  0.020  1.080
 FFO  C14  C15   aromatic  1.405  0.020  1.405
 FFO  C15  C16   aromatic  1.381  0.020  1.381
 FFO  C15  H15   single    0.930  0.020  1.080
 FFO  C16  H16   single    0.930  0.020  1.080
 FFO  C    O     double    1.231  0.020  1.231
 FFO  C    N     single    1.338  0.020  1.338
 FFO  N    CA    single    1.448  0.020  1.448
 FFO  N    HN    single    0.860  0.020  1.020
 FFO  CA   CB    single    1.539  0.020  1.539
 FFO  CA   CT    single    1.549  0.020  1.549
 FFO  CA   HA    single    0.970  0.020  1.090
 FFO  CB   CG    single    1.520  0.020  1.520
 FFO  CB   HB1   single    0.970  0.020  1.090
 FFO  CB   HB2   single    0.970  0.020  1.090
 FFO  CG   CD    single    1.543  0.020  1.543
 FFO  CG   HG1   single    0.970  0.020  1.090
 FFO  CG   HG2   single    0.970  0.020  1.090
 FFO  CD   OE1   deloc     1.250  0.020  1.250
 FFO  CD   OE2   deloc     1.248  0.020  1.248
 FFO  CT   O1    deloc     1.250  0.020  1.250
 FFO  CT   O2    deloc     1.243  0.020  1.243
 FFO  C5A  O5B   double    1.213  0.020  1.213
 FFO  C5A  H5A   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
 FFO  C8A   N1   C2    117.07  3.000
 FFO  N3    C2   NA2   117.83  3.000
 FFO  N3    C2   N1    122.60  3.000
 FFO  NA2   C2   N1    119.56  3.000
 FFO  HN22  NA2  HN21  117.46  3.000
 FFO  HN22  NA2  C2    122.05  3.000
 FFO  HN21  NA2  C2    118.44  3.000
 FFO  H22   N3   C4    116.05  3.000
 FFO  H22   N3   C2    119.76  3.000
 FFO  C4    N3   C2    123.97  3.000
 FFO  C4A   C4   O4    127.95  3.000
 FFO  C4A   C4   N3    112.78  3.000
 FFO  O4    C4   N3    119.26  3.000
 FFO  C8A   C4A  N5    118.20  3.000
 FFO  C8A   C4A  C4    119.71  3.000
 FFO  N5    C4A  C4    121.46  3.000
 FFO  C5A   N5   C6    119.75  3.000
 FFO  C5A   N5   C4A   122.25  3.000
 FFO  C6    N5   C4A   114.69  3.000
 FFO  H6    C6   C9    108.87  3.000
 FFO  H6    C6   C7    108.28  3.000
 FFO  C9    C6   C7    110.78  3.000
 FFO  H6    C6   N5    107.89  3.000
 FFO  C9    C6   N5    113.24  3.000
 FFO  C7    C6   N5    107.64  3.000
 FFO  H23   C7   H7    107.33  3.000
 FFO  H23   C7   N8    108.83  3.000
 FFO  H7    C7   N8    111.28  3.000
 FFO  H23   C7   C6    110.55  3.000
 FFO  H7    C7   C6    109.21  3.000
 FFO  N8    C7   C6    109.62  3.000
 FFO  H24   N8   C8A   117.19  3.000
 FFO  H24   N8   C7    119.38  3.000
 FFO  C8A   N8   C7    122.80  3.000
 FFO  N8    C8A  C4A   120.28  3.000
 FFO  N8    C8A  N1    116.10  3.000
 FFO  C4A   C8A  N1    123.57  3.000
 FFO  H92   C9   H91   105.50  3.000
 FFO  H92   C9   N10   109.78  3.000
 FFO  H91   C9   N10   109.52  3.000
 FFO  H92   C9   C6    106.72  3.000
 FFO  H91   C9   C6    110.41  3.000
 FFO  N10   C9   C6    114.49  3.000
 FFO  HN0   N10  C14   116.35  3.000
 FFO  HN0   N10  C9    116.31  3.000
 FFO  C14   N10  C9    126.31  3.000
 FFO  C     C11  C16   124.08  3.000
 FFO  C     C11  C12   118.89  3.000
 FFO  C16   C11  C12   117.01  3.000
 FFO  H12   C12  C13   118.73  3.000
 FFO  H12   C12  C11   119.61  3.000
 FFO  C13   C12  C11   121.67  3.000
 FFO  H13   C13  C14   119.24  3.000
 FFO  H13   C13  C12   119.51  3.000
 FFO  C14   C13  C12   121.25  3.000
 FFO  C15   C14  C13   117.18  3.000
 FFO  C15   C14  N10   123.60  3.000
 FFO  C13   C14  N10   119.19  3.000
 FFO  H15   C15  C16   117.91  3.000
 FFO  H15   C15  C14   121.33  3.000
 FFO  C16   C15  C14   120.75  3.000
 FFO  H16   C16  C15   116.82  3.000
 FFO  H16   C16  C11   121.05  3.000
 FFO  C15   C16  C11   122.11  3.000
 FFO  HN    N    CA    113.29  3.000
 FFO  HN    N    C     121.54  3.000
 FFO  CA    N    C     125.18  3.000
 FFO  HA    CA   CT    109.26  3.000
 FFO  HA    CA   CB    108.64  3.000
 FFO  CT    CA   CB    111.30  3.000
 FFO  HA    CA   N     108.99  3.000
 FFO  CT    CA   N     107.88  3.000
 FFO  CB    CA   N     110.73  3.000
 FFO  HB2   CB   HB1   106.14  3.000
 FFO  HB2   CB   CG    110.54  3.000
 FFO  HB1   CB   CG    108.96  3.000
 FFO  HB2   CB   CA    108.46  3.000
 FFO  HB1   CB   CA    107.58  3.000
 FFO  CG    CB   CA    114.77  3.000
 FFO  HG2   CG   HG1   104.70  3.000
 FFO  HG2   CG   CD    108.05  3.000
 FFO  HG1   CG   CD    107.86  3.000
 FFO  HG2   CG   CB    109.50  3.000
 FFO  HG1   CG   CB    110.41  3.000
 FFO  CD    CG   CB    115.73  3.000
 FFO  OE2   CD   OE1   126.40  3.000
 FFO  OE2   CD   CG    118.08  3.000
 FFO  OE1   CD   CG    115.52  3.000
 FFO  O2    CT   O1    127.15  3.000
 FFO  O2    CT   CA    116.78  3.000
 FFO  O1    CT   CA    116.05  3.000
 FFO  H5A   C5A  O5B   122.48  3.000
 FFO  H5A   C5A  N5    111.60  3.000
 FFO  O5B   C5A  N5    125.91  3.000
 FFO  N     C    O     122.64  3.000
 FFO  N     C    C11   116.49  3.000
 FFO  O     C    C11   120.86  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
 FFO  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 FFO  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 FFO  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 FFO  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 FFO  CONST_05  C16   C11  C12  C13     0.00   0.0  0
 FFO  CONST_06  C16   C15  C14  C13     0.00   0.0  0
 FFO  CONST_07  C4    N3   C2   N1      0.00   0.0  0
 FFO  CONST_08  C7    N8   C8A  N1    180.00   0.0  0
 FFO  CONST_09  C4A   C8A  N1   C2      0.00   0.0  0
 FFO  CONST_10  N8    C8A  N1   C2    180.00   0.0  0
 FFO  CONST_11  C4A   C4   N3   C2      0.00   0.0  0
 FFO  CONST_12  C8A   N1   C2   N3      0.00   0.0  0
 FFO  CONST_13  C7    N8   C8A  C4A     0.00   0.0  0
 FFO  CONST_14  C12   C13  C14  N10   180.00   0.0  0
 FFO  CONST_15  C16   C15  C14  N10   180.00   0.0  0
 FFO  CONST_16  C     C11  C12  C13   180.00   0.0  0
 FFO  CONST_17  C     C11  C16  C15   180.00   0.0  0
 FFO  CONST_18  O4    C4   N3   C2    180.00   0.0  0
 FFO  CONST_19  C8A   N1   C2   NA2   180.00   0.0  0
 FFO  CONST_20  C4    N3   C2   NA2   180.00   0.0  0
 FFO  CONST_21  H13   C13  C12  C11   180.00   0.0  0
 FFO  CONST_22  H15   C15  C16  C11   180.00   0.0  0
 FFO  CONST_23  H16   C16  C11  C12   180.00   0.0  0
 FFO  CONST_24  H12   C12  C13  C14   180.00   0.0  0
 FFO  CONST_25  H22   N3   C2   N1    180.00   0.0  0
 FFO  CONST_26  H24   N8   C8A  N1      0.00   0.0  0
 FFO  CONST_27  O5B   C5A  N5   C4A     0.00   0.0  0
 FFO  CONST_29  C13   C14  N10  C9    180.00   0.0  0
 FFO  CONST_30  C15   C14  N10  C9      0.00   0.0  0
 FFO  CONST_31  HN0   N10  C14  C13     0.00   0.0  0
 FFO  CONST_32  HN21  NA2  C2   N1      0.00   0.0  0
 FFO  CONST_33  HN22  NA2  C2   N1    180.00   0.0  0
 FFO  CONST_34  CA    N    C    C11   180.00   0.0  0
 FFO  CONST_35  HN    N    C    C11     0.00   0.0  0
 FFO  CONST_36  CA    N    C    O       0.00   0.0  0
 FFO  Var_01    C6    N5   C4A  C4    140.08  30.0  1
 FFO  Var_02    C8A   N8   C7   C6     23.76  30.0  1
 FFO  Var_03    C14   N10  C9   C6    105.62  30.0  3
 FFO  Var_04    O     C    C11  C12   -14.15  30.0  2
 FFO  Var_05    CD    CG   CB   CA    175.19  30.0  3
 FFO  Var_06    OE1   CD   CG   CB   -176.01  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
 FFO  chir_01  C6  N5  C7  C9  positiv
 FFO  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
 FFO  plan-1  N10   0.020
 FFO  plan-1  C11   0.020
 FFO  plan-1  C12   0.020
 FFO  plan-1  C13   0.020
 FFO  plan-1  C14   0.020
 FFO  plan-1  C15   0.020
 FFO  plan-1  C16   0.020
 FFO  plan-1  H12   0.020
 FFO  plan-1  H13   0.020
 FFO  plan-1  H15   0.020
 FFO  plan-1  H16   0.020
 FFO  plan-1  C     0.020
 FFO  plan-2  CG    0.020
 FFO  plan-2  CD    0.020
 FFO  plan-2  OE1   0.020
 FFO  plan-2  OE2   0.020
 FFO  plan-3  CA    0.020
 FFO  plan-3  CT    0.020
 FFO  plan-3  O1    0.020
 FFO  plan-3  O2    0.020
 FFO  plan-4  C4A   0.020
 FFO  plan-4  N5    0.020
 FFO  plan-4  C6    0.020
 FFO  plan-4  C5A   0.020
 FFO  plan-4  O5B   0.020
 FFO  plan-4  H5A   0.020
 FFO  plan-5  C11   0.020
 FFO  plan-5  O     0.020
 FFO  plan-5  N     0.020
 FFO  plan-5  CA    0.020
 FFO  plan-5  HN    0.020
 FFO  plan-5  C     0.020
 FFO  plan-6  C9    0.020
 FFO  plan-6  N10   0.020
 FFO  plan-6  C14   0.020
 FFO  plan-6  HN0   0.020
 FFO  plan-7  N1    0.020
 FFO  plan-7  C2    0.020
 FFO  plan-7  NA2   0.020
 FFO  plan-7  N3    0.020
 FFO  plan-7  C4    0.020
 FFO  plan-7  O4    0.020
 FFO  plan-7  C4A   0.020
 FFO  plan-7  N5    0.020
 FFO  plan-7  C7    0.020
 FFO  plan-7  N8    0.020
 FFO  plan-7  C8A   0.020
 FFO  plan-7  HN21  0.020
 FFO  plan-7  HN22  0.020
 FFO  plan-7  H22   0.020
 FFO  plan-7  H24   0.020

