# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 06:35:43 2021
#   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  63  34  .  2021-08-03  2022-11-17
;
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  -0.631  10.5046  17.5181   -5.4573
 10F  C2    C  CH1   0   0.205   9.4480  18.5207   -5.4185
 10F  NA2   N  NH2   0  -0.810   9.7847  19.6623   -4.6192
 10F  N3    N  NH1   0  -0.626   9.2151  18.9745   -6.7754
 10F  C4    C  CH1   0   0.190   8.7892  17.9307   -7.6913
 10F  O4    O  OH1   0  -0.663   8.6715  18.4534   -8.9823
 10F  C4A   C  CH1   0  -0.105   9.8414  16.8335   -7.6836
 10F  N5    N  NH1   0  -0.576   9.4577  15.7273   -8.5321
 10F  C6    C  CH1   0  -0.088  10.4392  14.6579   -8.4911
 10F  C7    C  CH2   0  -0.289  10.7609  14.2204   -7.0635
 10F  N8    N  NH1   0  -0.624  11.1564  15.3799   -6.2772
 10F  C8A   C  CH1   0   0.119  10.1059  16.3776   -6.2510
 10F  C9    C  CH2   0  -0.354   9.9495  13.4748   -9.3206
 10F  N10   N  NT    0  -0.494   9.5026  13.8769  -10.6476
 10F  C11   C  CR6   0  -0.043   5.4492  14.7898  -11.2822
 10F  C12   C  CR16  0  -0.294   6.4282  15.7622  -11.4695
 10F  C13   C  CR16  0  -0.231   7.7633  15.4697  -11.2465
 10F  C14   C  CR6   0   0.301   8.1393  14.1892  -10.8582
 10F  C15   C  CR16  0  -0.269   7.1662  13.2114  -10.6748
 10F  C16   C  CR16  0  -0.269   5.8324  13.5099  -10.8888
 10F  N     N  NH1   0  -0.649   3.6032  16.3372  -11.3386
 10F  CA    C  CH1   0  -0.197   2.2303  16.7184  -11.5219
 10F  CB    C  CH2   0  -0.478   2.1051  18.2446  -11.6080
 10F  CG    C  CH2   0  -0.585   2.9221  18.8635  -12.7310
 10F  CD    C  C     0   0.554   2.4352  18.5141  -14.1111
 10F  OE1   O  OH1   0  -0.593   3.2979  18.8929  -15.0463
 10F  OE2   O  O     0  -0.442   1.3830  17.9798  -14.3605
 10F  CT    C  C     0   0.552   1.3688  16.1891  -10.3841
 10F  O2    O  O     0  -0.430   1.7959  15.7927   -9.3320
 10F  O1    O  OH1   0  -0.590   0.0816  16.2449  -10.6917
 10F  C18   C  C1    0   0.236  10.4021  14.1072  -11.6274
 10F  O5    O  O     0  -0.473  11.6039  13.9601  -11.5127
 10F  O     O  O     0  -0.476   3.2341  14.1815  -11.8785
 10F  HN1   H  HNH1  0   0.346  10.6782  17.2167   -4.5032
 10F  H2    H  HCH1  0   0.184   8.5282  18.0897   -4.9769
 10F  HNA2  H  HNH2  0   0.353   9.8078  19.4114   -3.6392
 10F  HNAA  H  HNH2  0   0.340  10.7101  19.9939   -4.8664
 10F  HN3   H  HNH1  0   0.351   8.5026  19.6953   -6.7350
 10F  H4    H  HCH1  0   0.179   7.8255  17.4879   -7.3773
 10F  HO4   H  HOH1  0   0.455   7.7560  18.6963   -9.1401
 10F  H4A   H  HCH1  0   0.230  10.7786  17.2558   -8.0677
 10F  HN5   H  HNH1  0   0.333   8.5519  15.3718   -8.2370
 10F  H6    H  HCH1  0   0.239  11.3609  15.0430   -8.9413
 10F  H7    H  HCH2  0   0.192   9.8743  13.7125   -6.6471
 10F  H7A   H  HCH2  0   0.240  11.5801  13.4979   -7.0605
 10F  HN8   H  HNH1  0   0.353  11.3541  15.0759   -5.3306
 10F  H8A   H  HCH1  0   0.161   9.1550  15.9366   -5.8714
 10F  H9    H  HCH2  0   0.269  10.7406  12.7309   -9.4150
 10F  H9A   H  HCH2  0   0.261   9.1115  12.9854   -8.8198
 10F  H12   H  HCR6  0   0.263   6.1650  16.7591  -11.7998
 10F  H13   H  HCR6  0   0.272   8.5092  16.2464  -11.3382
 10F  H15   H  HCR6  0   0.275   7.4536  12.2112  -10.3769
 10F  H16   H  HCR6  0   0.265   5.0852  12.7401  -10.7508
 10F  HN    H  HNH1  0   0.407   4.1932  16.9560  -10.8041
 10F  HA    H  HCH1  0   0.297   1.8622  16.2774  -12.4504
 10F  HB    H  HCH2  0   0.275   1.0547  18.5085  -11.7274
 10F  HBA   H  HCH2  0   0.270   2.4307  18.6863  -10.6627
 10F  HG    H  HCH2  0   0.308   2.8758  19.9534  -12.6411
 10F  HGA   H  HCH2  0   0.278   3.9817  18.6132  -12.6476
 10F  HOE1  H  HOH1  0   0.480   2.9466  18.6876  -15.9258
 10F  HO1   H  HOH1  0   0.486  -0.4568  15.9452   -9.9436
 10F  H18   H  H     0   0.213   9.9319  14.4235  -12.5703
 10F  C17   C  C     0   0.546   4.0028  15.0608  -11.5215

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    1.457  0.020  1.457
 10F  NA2  C2    single    1.434  0.020  1.434
 10F  N3   C2    single    1.450  0.020  1.450
 10F  C4   N3    single    1.453  0.020  1.453
 10F  O4   C4    single    1.398  0.020  1.398
 10F  C4A  C4    single    1.520  0.020  1.520
 10F  C4A  C8A   single    1.526  0.020  1.526
 10F  N5   C4A   single    1.446  0.020  1.446
 10F  C6   N5    single    1.452  0.020  1.452
 10F  C6   C7    single    1.527  0.020  1.527
 10F  C7   N8    single    1.456  0.020  1.456
 10F  N8   C8A   single    1.449  0.020  1.449
 10F  C9   C6    single    1.526  0.020  1.526
 10F  N10  C9    single    1.457  0.020  1.457
 10F  C11  C16   aromatic  1.393  0.020  1.393
 10F  C12  C11   aromatic  1.393  0.020  1.393
 10F  C12  C13   aromatic  1.385  0.020  1.385
 10F  C13  C14   aromatic  1.390  0.020  1.390
 10F  C14  N10   single    1.414  0.020  1.414
 10F  C14  C15   aromatic  1.392  0.020  1.392
 10F  C16  C15   aromatic  1.383  0.020  1.383
 10F  C17  C11   single    1.491  0.020  1.491
 10F  N    C17   single    1.350  0.020  1.350
 10F  CA   N     single    1.437  0.020  1.437
 10F  CB   CA    single    1.534  0.020  1.534
 10F  CB   CG    single    1.520  0.020  1.520
 10F  CD   CG    single    1.505  0.020  1.505
 10F  CD   OE1   single    1.328  0.020  1.328
 10F  OE2  CD    double    1.206  0.020  1.206
 10F  CT   CA    single    1.522  0.020  1.522
 10F  CT   O2    double    1.203  0.020  1.203
 10F  O1   CT    single    1.325  0.020  1.325
 10F  C18  N10   single    1.350  0.020  1.350
 10F  C18  O5    double    1.216  0.020  1.216
 10F  C17  O     double    1.221  0.020  1.221
 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  OE1  HOE1  single    0.850  0.020  0.980
 10F  O1   HO1   single    0.850  0.020  0.980
 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   109.20  3.000
 10F  HN1   N1   C2    107.65  3.000
 10F  C8A   N1   C2    110.94  3.000
 10F  H2    C2   N3    111.20  3.000
 10F  H2    C2   NA2   106.42  3.000
 10F  N3    C2   NA2   108.08  3.000
 10F  H2    C2   N1    110.19  3.000
 10F  N3    C2   N1    107.88  3.000
 10F  NA2   C2   N1    113.10  3.000
 10F  HNAA  NA2  HNA2  107.25  3.000
 10F  HNAA  NA2  C2    109.82  3.000
 10F  HNA2  NA2  C2    110.36  3.000
 10F  HN3   N3   C4    109.26  3.000
 10F  HN3   N3   C2    107.34  3.000
 10F  C4    N3   C2    114.35  3.000
 10F  H4    C4   C4A   108.22  3.000
 10F  H4    C4   O4    109.79  3.000
 10F  C4A   C4   O4    109.44  3.000
 10F  H4    C4   N3    111.36  3.000
 10F  C4A   C4   N3    108.21  3.000
 10F  O4    C4   N3    109.77  3.000
 10F  HO4   O4   C4    109.06  3.000
 10F  H4A   C4A  C8A   107.19  3.000
 10F  H4A   C4A  N5    108.40  3.000
 10F  C8A   C4A  N5    111.61  3.000
 10F  H4A   C4A  C4    108.16  3.000
 10F  N5    C4A  C4    111.43  3.000
 10F  C8A   C4A  C4    109.89  3.000
 10F  HN5   N5   C6    109.66  3.000
 10F  HN5   N5   C4A   109.48  3.000
 10F  C6    N5   C4A   111.55  3.000
 10F  H6    C6   C9    108.61  3.000
 10F  H6    C6   C7    107.91  3.000
 10F  C9    C6   C7    110.71  3.000
 10F  H6    C6   N5    107.35  3.000
 10F  C9    C6   N5    109.80  3.000
 10F  C7    C6   N5    112.32  3.000
 10F  H7A   C7   H7    107.28  3.000
 10F  H7A   C7   N8    108.76  3.000
 10F  H7    C7   N8    112.40  3.000
 10F  H7A   C7   C6    110.49  3.000
 10F  H7    C7   C6    108.39  3.000
 10F  N8    C7   C6    109.51  3.000
 10F  HN8   N8   C8A   109.33  3.000
 10F  HN8   N8   C7    108.57  3.000
 10F  C8A   N8   C7    111.17  3.000
 10F  H8A   C8A  N8    110.62  3.000
 10F  H8A   C8A  C4A   106.86  3.000
 10F  N8    C8A  C4A   108.32  3.000
 10F  H8A   C8A  N1    111.12  3.000
 10F  N8    C8A  N1    110.68  3.000
 10F  C4A   C8A  N1    109.11  3.000
 10F  H9A   C9   H9    106.90  3.000
 10F  H9A   C9   N10   107.82  3.000
 10F  H9    C9   N10   109.40  3.000
 10F  H9A   C9   C6    110.15  3.000
 10F  H9    C9   C6    110.08  3.000
 10F  N10   C9   C6    112.32  3.000
 10F  C18   N10  C14   119.77  3.000
 10F  C18   N10  C9    120.26  3.000
 10F  C14   N10  C9    119.49  3.000
 10F  C17   C11  C16   118.64  3.000
 10F  C17   C11  C12   122.24  3.000
 10F  C16   C11  C12   119.10  3.000
 10F  H12   C12  C13   118.55  3.000
 10F  H12   C12  C11   120.87  3.000
 10F  C13   C12  C11   120.57  3.000
 10F  H13   C13  C14   119.95  3.000
 10F  H13   C13  C12   119.99  3.000
 10F  C14   C13  C12   120.03  3.000
 10F  C15   C14  C13   119.67  3.000
 10F  C15   C14  N10   119.95  3.000
 10F  C13   C14  N10   120.38  3.000
 10F  H15   C15  C16   119.86  3.000
 10F  H15   C15  C14   119.99  3.000
 10F  C16   C15  C14   120.14  3.000
 10F  H16   C16  C15   119.52  3.000
 10F  H16   C16  C11   120.00  3.000
 10F  C15   C16  C11   120.48  3.000
 10F  HN    N    CA    117.64  3.000
 10F  HN    N    C17   118.61  3.000
 10F  CA    N    C17   121.10  3.000
 10F  HA    CA   CT    107.73  3.000
 10F  HA    CA   CB    109.07  3.000
 10F  CT    CA   CB    109.99  3.000
 10F  HA    CA   N     108.87  3.000
 10F  CT    CA   N     110.69  3.000
 10F  CB    CA   N     110.44  3.000
 10F  HBA   CB   HB    106.50  3.000
 10F  HBA   CB   CG    108.31  3.000
 10F  HB    CB   CG    109.79  3.000
 10F  HBA   CB   CA    109.22  3.000
 10F  HB    CB   CA    109.02  3.000
 10F  CG    CB   CA    113.75  3.000
 10F  HGA   CG   HG    105.25  3.000
 10F  HGA   CG   CD    109.32  3.000
 10F  HG    CG   CD    107.03  3.000
 10F  HGA   CG   CB    111.82  3.000
 10F  HG    CG   CB    108.78  3.000
 10F  CD    CG   CB    114.14  3.000
 10F  OE2   CD   OE1   123.21  3.000
 10F  OE2   CD   CG    125.09  3.000
 10F  OE1   CD   CG    111.69  3.000
 10F  HOE1  OE1  CD    110.08  3.000
 10F  O1    CT   O2    124.20  3.000
 10F  O1    CT   CA    111.21  3.000
 10F  O2    CT   CA    124.58  3.000
 10F  HO1   O1   CT    110.34  3.000
 10F  H18   C18  O5    122.55  3.000
 10F  H18   C18  N10   112.73  3.000
 10F  O5    C18  N10   124.70  3.000
 10F  O     C17  N     122.28  3.000
 10F  O     C17  C11   121.78  3.000
 10F  N     C17  C11   115.94  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   180.00   0.0  0
 10F  CONST_22  H18   C18  N10  C14     0.00   0.0  0
 10F  CONST_23  O5    C18  N10  C9      0.00   0.0  0
 10F  CONST_24  O     C17  N    CA      0.00   0.0  0
 10F  CONST_25  HO1   O1   CT   CA    180.00   0.0  0
 10F  CONST_26  HOE1  OE1  CD   CG    180.00   0.0  0
 10F  Var_01    C8A   N8   C7   C6     58.93  30.0  1
 10F  Var_02    C14   N10  C9   C6    -92.29  30.0  2
 10F  Var_03    N     C17  C11  C12   -28.69  30.0  2
 10F  Var_04    CD    CG   CB   CA     67.63  30.0  3
 10F  Var_05    OE1   CD   CG   CB   -169.80  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-4  HOE1  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
 10F  plan-5  HO1   0.020

