# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 18 18:53:51 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1N[C@@H](O)[C@@H]2N[C@@H](CN[C@H]2N1)CN(C=O)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
#
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
 10F  10F  'N-({4-[{[(2R,4S,4aR,6S,8aS)-2-amino-4-hydroxydecahydropteridin-6-yl]methyl}(formyl)amino]phenyl}carbonyl)-D-glutamic acid'  ligand  61  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_10F
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
 10F  N1    N  NH1    0  -0.632   6.7567  -1.6419   0.2924
 10F  C2    C  CH1    0   0.230   7.6864  -1.0392  -0.6405
 10F  NA2   N  NH2    0  -0.825   8.5399  -2.0717  -1.1835
 10F  N3    N  NH1    0  -0.634   6.9205  -0.4562  -1.7255
 10F  C4    C  CH1    0   0.184   6.0151   0.5995  -1.2940
 10F  O4    O  OH1    0  -0.660   5.2602   1.0564  -2.3749
 10F  C4A   C  CH1    0  -0.102   5.0789   0.0222  -0.2432
 10F  N5    N  NH1    0  -0.575   4.1690   1.0222   0.2813
 10F  C6    C  CH1    0  -0.095   3.3217   0.4550   1.3184
 10F  C7    C  CH2    0  -0.287   4.1216  -0.2282   2.4223
 10F  N8    N  NH1    0  -0.625   4.9979  -1.2256   1.8294
 10F  C8A   C  CH1    0   0.118   5.9016  -0.6286   0.8693
 10F  C9    C  CH2    0  -0.352   2.4101   1.5341   1.8858
 10F  N10   N  NT     0  -0.508   1.4925   2.0619   0.8915
 10F  C11   C  CR6    0  -0.036  -1.9144  -0.2263  -0.0255
 10F  C12   C  CR16   0  -0.295  -1.8489   0.5065   1.1561
 10F  C13   C  CR16   0  -0.258  -0.7274   1.2659   1.4516
 10F  C14   C  CR6    0   0.302   0.3434   1.2959   0.5688
 10F  C15   C  CR16   0  -0.247   0.2943   0.5511  -0.6042
 10F  C16   C  CR16   0  -0.285  -0.8246  -0.2115  -0.8927
 10F  N     N  NH1    0  -0.626  -4.2876  -0.5873   0.0034
 10F  CA    C  CH1    0  -0.192  -5.5047  -1.3648  -0.0397
 10F  CB    C  CH2    0  -0.450  -6.7136  -0.4305   0.0261
 10F  CG    C  CH2    0  -0.579  -6.7714   0.5597  -1.1263
 10F  CD    C  C      0   0.412  -7.9783   1.5148  -1.1294
 10F  OE1   O  OC    -1  -0.634  -8.0271   2.3277  -2.0775
 10F  OE2   O  O      0  -0.609  -8.8056   1.4158  -0.2019
 10F  CT    C  C      0   0.415  -5.5567  -2.4285   1.0892
 10F  O2    O  O      0  -0.595  -4.6782  -2.3865   1.9667
 10F  O1    O  OC    -1  -0.618  -6.5077  -3.2321   1.0094
 10F  C18   C  C1     0   0.253   1.8395   3.1220   0.1327
 10F  O5    O  O      0  -0.479   1.1967   3.5542  -0.8039
 10F  O     O  O      0  -0.504  -2.9606  -2.1135  -1.0040
 10F  HN1   H  HNH1   0   0.351   7.2913  -2.0834   1.0347
 10F  H2    H  HCH1   0   0.163   8.2781  -0.2510  -0.1243
 10F  HNA2  H  HNH2   0   0.351   9.2322  -1.6407  -1.7861
 10F  HNAA  H  HNH2   0   0.350   9.0772  -2.4819  -0.4278
 10F  HN3   H  HNH1   0   0.352   7.5756  -0.0606  -2.3933
 10F  H4    H  HCH1   0   0.177   6.5696   1.4429  -0.8401
 10F  HO4   H  HOH1   0   0.453   5.7974   1.6637  -2.8928
 10F  H4A   H  HCH1   0   0.234   4.4812  -0.7670  -0.7146
 10F  HN5   H  HNH1   0   0.331   4.7090   1.7869   0.6791
 10F  H6    H  HCH1   0   0.239   2.7015  -0.3146   0.8424
 10F  H7    H  HCH2   0   0.195   4.6735   0.5383   2.9924
 10F  H7A   H  HCH2   0   0.240   3.4464  -0.7267   3.1212
 10F  HN8   H  HNH1   0   0.355   5.5353  -1.6696   2.5652
 10F  H8A   H  HCH1   0   0.167   6.5071   0.1779   1.3431
 10F  H9    H  HCH2   0   0.272   1.8336   1.1349   2.7214
 10F  H9A   H  HCH2   0   0.261   3.0052   2.3601   2.2844
 10F  H12   H  HCR6   0   0.263  -2.6629   0.4756   1.8694
 10F  H13   H  HCR6   0   0.271  -0.6853   1.8343   2.3721
 10F  H15   H  HCR6   0   0.268   1.1386   0.5596  -1.2811
 10F  H16   H  HCR6   0   0.262  -0.8516  -0.7966  -1.8024
 10F  HN    H  HNH1   0   0.395  -4.3073   0.2614   0.5470
 10F  HA    H  HCH1   0   0.231  -5.5329  -1.8928  -0.9979
 10F  HB    H  HCH2   0   0.229  -7.6109  -1.0488   0.0311
 10F  HBA   H  HCH2   0   0.211  -6.7068   0.1041   0.9822
 10F  HG    H  HCH2   0   0.222  -5.8629   1.1706  -1.1480
 10F  HGA   H  HCH2   0   0.219  -6.7625   0.0120  -2.0763
 10F  H18   H  H      0   0.196   2.7713   3.5927   0.4781
 10F  C17   C  C      0   0.532  -3.1003  -1.0714  -0.3730

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
 10F  N1   C8A   single    1.446  0.020  1.446
 10F  N1   C2    single    1.448  0.020  1.448
 10F  NA2  C2    single    1.445  0.020  1.445
 10F  N3   C2    single    1.450  0.020  1.450
 10F  C4   N3    single    1.456  0.020  1.456
 10F  O4   C4    single    1.395  0.020  1.395
 10F  C4A  C4    single    1.521  0.020  1.521
 10F  C4A  C8A   single    1.529  0.020  1.529
 10F  N5   C4A   single    1.450  0.020  1.450
 10F  C6   N5    single    1.454  0.020  1.454
 10F  C6   C7    single    1.525  0.020  1.525
 10F  C7   N8    single    1.454  0.020  1.454
 10F  N8   C8A   single    1.447  0.020  1.447
 10F  C9   C6    single    1.522  0.020  1.522
 10F  N10  C9    single    1.452  0.020  1.452
 10F  C11  C16   aromatic  1.393  0.020  1.393
 10F  C12  C11   aromatic  1.392  0.020  1.392
 10F  C12  C13   aromatic  1.386  0.020  1.386
 10F  C13  C14   aromatic  1.388  0.020  1.388
 10F  C14  N10   single    1.418  0.020  1.418
 10F  C14  C15   aromatic  1.390  0.020  1.390
 10F  C16  C15   aromatic  1.385  0.020  1.385
 10F  C17  C11   single    1.497  0.020  1.497
 10F  N    C17   single    1.336  0.020  1.336
 10F  CA   N     single    1.445  0.020  1.445
 10F  CB   CA    single    1.529  0.020  1.529
 10F  CB   CG    single    1.520  0.020  1.520
 10F  CD   CG    single    1.539  0.020  1.539
 10F  CD   OE1   deloc     1.250  0.020  1.250
 10F  OE2  CD    deloc     1.247  0.020  1.247
 10F  CT   CA    single    1.552  0.020  1.552
 10F  CT   O2    deloc     1.242  0.020  1.242
 10F  O1   CT    deloc     1.248  0.020  1.248
 10F  C18  N10   single    1.349  0.020  1.349
 10F  C18  O5    double    1.215  0.020  1.215
 10F  C17  O     double    1.226  0.020  1.226
 10F  N1   HN1   single    0.890  0.020  1.040
 10F  C2   H2    single    0.970  0.020  1.090
 10F  NA2  HNA2  single    0.890  0.020  1.040
 10F  NA2  HNAA  single    0.890  0.020  1.040
 10F  N3   HN3   single    0.890  0.020  1.040
 10F  C4   H4    single    0.970  0.020  1.090
 10F  O4   HO4   single    0.850  0.020  0.980
 10F  C4A  H4A   single    0.970  0.020  1.090
 10F  N5   HN5   single    0.890  0.020  1.040
 10F  C6   H6    single    0.970  0.020  1.090
 10F  C7   H7    single    0.970  0.020  1.090
 10F  C7   H7A   single    0.970  0.020  1.090
 10F  N8   HN8   single    0.890  0.020  1.040
 10F  C8A  H8A   single    0.970  0.020  1.090
 10F  C9   H9    single    0.970  0.020  1.090
 10F  C9   H9A   single    0.970  0.020  1.090
 10F  C12  H12   single    0.930  0.020  1.080
 10F  C13  H13   single    0.930  0.020  1.080
 10F  C15  H15   single    0.930  0.020  1.080
 10F  C16  H16   single    0.930  0.020  1.080
 10F  N    HN    single    0.860  0.020  1.020
 10F  CA   HA    single    0.970  0.020  1.090
 10F  CB   HB    single    0.970  0.020  1.090
 10F  CB   HBA   single    0.970  0.020  1.090
 10F  CG   HG    single    0.970  0.020  1.090
 10F  CG   HGA   single    0.970  0.020  1.090
 10F  C18  H18   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
 10F  HN1   N1   C8A   108.92  3.000
 10F  HN1   N1   C2    108.28  3.000
 10F  C8A   N1   C2    110.18  3.000
 10F  H2    C2   N3    110.07  3.000
 10F  H2    C2   NA2   111.49  3.000
 10F  N3    C2   NA2   108.53  3.000
 10F  H2    C2   N1    109.72  3.000
 10F  N3    C2   N1    108.07  3.000
 10F  NA2   C2   N1    108.89  3.000
 10F  HNAA  NA2  HNA2  104.66  3.000
 10F  HNAA  NA2  C2    108.78  3.000
 10F  HNA2  NA2  C2    108.83  3.000
 10F  HN3   N3   C4    108.27  3.000
 10F  HN3   N3   C2    107.93  3.000
 10F  C4    N3   C2    113.46  3.000
 10F  H4    C4   C4A   108.31  3.000
 10F  H4    C4   O4    109.84  3.000
 10F  C4A   C4   O4    109.05  3.000
 10F  H4    C4   N3    111.25  3.000
 10F  C4A   C4   N3    108.19  3.000
 10F  O4    C4   N3    110.13  3.000
 10F  HO4   O4   C4    108.76  3.000
 10F  H4A   C4A  C8A   107.44  3.000
 10F  H4A   C4A  N5    108.05  3.000
 10F  C8A   C4A  N5    111.59  3.000
 10F  H4A   C4A  C4    108.16  3.000
 10F  N5    C4A  C4    111.98  3.000
 10F  C8A   C4A  C4    109.45  3.000
 10F  HN5   N5   C6    108.88  3.000
 10F  HN5   N5   C4A   109.08  3.000
 10F  C6    N5   C4A   110.76  3.000
 10F  H6    C6   C9    108.69  3.000
 10F  H6    C6   C7    107.24  3.000
 10F  C9    C6   C7    111.22  3.000
 10F  H6    C6   N5    107.07  3.000
 10F  C9    C6   N5    109.77  3.000
 10F  C7    C6   N5    112.67  3.000
 10F  H7A   C7   H7    107.20  3.000
 10F  H7A   C7   N8    108.69  3.000
 10F  H7    C7   N8    112.69  3.000
 10F  H7A   C7   C6    110.09  3.000
 10F  H7    C7   C6    108.98  3.000
 10F  N8    C7   C6    109.17  3.000
 10F  HN8   N8   C8A   109.35  3.000
 10F  HN8   N8   C7    108.91  3.000
 10F  C8A   N8   C7    111.33  3.000
 10F  H8A   C8A  N8    110.84  3.000
 10F  H8A   C8A  C4A   107.08  3.000
 10F  N8    C8A  C4A   108.80  3.000
 10F  H8A   C8A  N1    110.82  3.000
 10F  N8    C8A  N1    110.17  3.000
 10F  C4A   C8A  N1    109.04  3.000
 10F  H9A   C9   H9    106.55  3.000
 10F  H9A   C9   N10   108.60  3.000
 10F  H9    C9   N10   108.87  3.000
 10F  H9A   C9   C6    110.21  3.000
 10F  H9    C9   C6    110.03  3.000
 10F  N10   C9   C6    112.38  3.000
 10F  C18   N10  C14   120.32  3.000
 10F  C18   N10  C9    120.54  3.000
 10F  C14   N10  C9    118.13  3.000
 10F  C17   C11  C16   118.77  3.000
 10F  C17   C11  C12   122.11  3.000
 10F  C16   C11  C12   119.09  3.000
 10F  H12   C12  C13   118.91  3.000
 10F  H12   C12  C11   120.59  3.000
 10F  C13   C12  C11   120.49  3.000
 10F  H13   C13  C14   119.95  3.000
 10F  H13   C13  C12   120.02  3.000
 10F  C14   C13  C12   120.03  3.000
 10F  C15   C14  C13   119.85  3.000
 10F  C15   C14  N10   120.65  3.000
 10F  C13   C14  N10   119.48  3.000
 10F  H15   C15  C16   120.30  3.000
 10F  H15   C15  C14   119.74  3.000
 10F  C16   C15  C14   119.96  3.000
 10F  H16   C16  C15   119.55  3.000
 10F  H16   C16  C11   119.89  3.000
 10F  C15   C16  C11   120.56  3.000
 10F  HN    N    CA    116.92  3.000
 10F  HN    N    C17   118.31  3.000
 10F  CA    N    C17   123.03  3.000
 10F  HA    CA   CT    107.78  3.000
 10F  HA    CA   CB    108.18  3.000
 10F  CT    CA   CB    111.16  3.000
 10F  HA    CA   N     107.91  3.000
 10F  CT    CA   N     112.04  3.000
 10F  CB    CA   N     109.62  3.000
 10F  HBA   CB   HB    106.14  3.000
 10F  HBA   CB   CG    110.11  3.000
 10F  HB    CB   CG    109.98  3.000
 10F  HBA   CB   CA    109.32  3.000
 10F  HB    CB   CA    107.73  3.000
 10F  CG    CB   CA    113.29  3.000
 10F  HGA   CG   HG    104.76  3.000
 10F  HGA   CG   CD    108.33  3.000
 10F  HG    CG   CD    107.72  3.000
 10F  HGA   CG   CB    109.33  3.000
 10F  HG    CG   CB    110.29  3.000
 10F  CD    CG   CB    115.82  3.000
 10F  OE2   CD   OE1   126.16  3.000
 10F  OE2   CD   CG    118.01  3.000
 10F  OE1   CD   CG    115.83  3.000
 10F  O1    CT   O2    127.30  3.000
 10F  O1    CT   CA    114.86  3.000
 10F  O2    CT   CA    117.83  3.000
 10F  H18   C18  O5    122.55  3.000
 10F  H18   C18  N10   112.19  3.000
 10F  O5    C18  N10   125.23  3.000
 10F  O     C17  N     123.64  3.000
 10F  O     C17  C11   120.59  3.000
 10F  N     C17  C11   115.72  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
 10F  CONST_01  C14  C15  C16  C11     0.00   0.0  0
 10F  CONST_02  C14  C13  C12  C11     0.00   0.0  0
 10F  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 10F  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 10F  CONST_05  C16  C11  C12  C13     0.00   0.0  0
 10F  CONST_06  C16  C15  C14  C13     0.00   0.0  0
 10F  CONST_07  C12  C13  C14  N10   180.00   0.0  0
 10F  CONST_08  C16  C15  C14  N10   180.00   0.0  0
 10F  CONST_09  C17  C11  C12  C13   180.00   0.0  0
 10F  CONST_10  C17  C11  C16  C15   180.00   0.0  0
 10F  CONST_11  H15  C15  C16  C11   180.00   0.0  0
 10F  CONST_12  H13  C13  C12  C11   180.00   0.0  0
 10F  CONST_13  H16  C16  C11  C12   180.00   0.0  0
 10F  CONST_14  H12  C12  C13  C14   180.00   0.0  0
 10F  CONST_19  CA   N    C17  C11   180.00   0.0  0
 10F  CONST_20  O5   C18  N10  C14     0.00   0.0  0
 10F  CONST_21  HN   N    C17  C11     0.00   0.0  0
 10F  CONST_22  H18  C18  N10  C14   180.00   0.0  0
 10F  CONST_23  O5   C18  N10  C9    180.00   0.0  0
 10F  CONST_24  O    C17  N    CA      0.00   0.0  0
 10F  Var_01    C8A  N8   C7   C6     58.71  30.0  1
 10F  Var_02    C14  N10  C9   C6     78.54  30.0  1
 10F  Var_03    N    C17  C11  C12    35.84  30.0  2
 10F  Var_04    CD   CG   CB   CA    179.08  30.0  3
 10F  Var_05    OE1  CD   CG   CB   -179.91  30.0  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
 10F  chir_01  C2   N1  NA2  N3   negativ
 10F  chir_02  C4   O4  N3   C4A  positiv
 10F  chir_03  C4A  N5  C4   C8A  negativ
 10F  chir_04  C6   N5  C9   C7   positiv
 10F  chir_05  C8A  N8  N1   C4A  negativ
 10F  chir_06  CA   N   CB   CT   positiv

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
 10F  plan-1  N10  0.020
 10F  plan-1  C11  0.020
 10F  plan-1  C12  0.020
 10F  plan-1  C13  0.020
 10F  plan-1  C14  0.020
 10F  plan-1  C15  0.020
 10F  plan-1  C16  0.020
 10F  plan-1  H12  0.020
 10F  plan-1  H13  0.020
 10F  plan-1  H15  0.020
 10F  plan-1  H16  0.020
 10F  plan-1  C17  0.020
 10F  plan-2  C9   0.020
 10F  plan-2  N10  0.020
 10F  plan-2  C14  0.020
 10F  plan-2  C18  0.020
 10F  plan-2  O5   0.020
 10F  plan-2  H18  0.020
 10F  plan-3  C11  0.020
 10F  plan-3  N    0.020
 10F  plan-3  CA   0.020
 10F  plan-3  O    0.020
 10F  plan-3  HN   0.020
 10F  plan-3  C17  0.020
 10F  plan-4  CG   0.020
 10F  plan-4  CD   0.020
 10F  plan-4  OE1  0.020
 10F  plan-4  OE2  0.020
 10F  plan-5  CA   0.020
 10F  plan-5  CT   0.020
 10F  plan-5  O2   0.020
 10F  plan-5  O1   0.020

