# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  1 00:42:33 2022
#   Inital geometry file: a 222 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)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-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)N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(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
 TGF  TGF  'N-{[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid'  ligand  85  52  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TGF
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
 TGF  N1    N  N      0  -0.525  -1.3763  145.2906  -24.6735
 TGF  C2    C  CR6    0   0.686  -0.2053  145.7770  -24.9946
 TGF  NA2   N  NH2    0  -0.825   0.2789  145.5761  -26.2283
 TGF  N3    N  NR16   0  -0.717   0.5630  146.4670  -24.1204
 TGF  C4    C  CR6    0   0.509   0.1994  146.7198  -22.7903
 TGF  O4    O  OC     0  -0.488   0.9183  147.4294  -22.0983
 TGF  C4A   C  CR6    0  -0.034  -1.0082  146.0788  -22.4217
 TGF  N5    N  NT     0  -0.478  -1.5475  146.2027  -21.1249
 TGF  C6    C  CH1    0  -0.255  -2.9883  146.3933  -21.0834
 TGF  C7    C  CH2    0  -0.242  -3.6327  145.2122  -21.8086
 TGF  N8    N  NH1    0  -0.660  -3.0145  145.0200  -23.1014
 TGF  C8A   C  CR6    0   0.514  -1.7792  145.4557  -23.3954
 TGF  C9    C  CH2    0  -0.240  -3.4132  147.7327  -21.6737
 TGF  N10   N  NH1    0  -0.713  -2.7070  148.8158  -21.0416
 TGF  C11   C  CR6    0  -0.078  -3.9141  152.8214  -21.3847
 TGF  C12   C  CR16   0  -0.284  -2.9601  152.4141  -20.4461
 TGF  C13   C  CR16   0  -0.348  -2.5592  151.1011  -20.3483
 TGF  C14   C  CR6    0   0.368  -3.0986  150.1111  -21.1903
 TGF  C15   C  CR16   0  -0.344  -4.0327  150.5216  -22.1571
 TGF  C16   C  CR16   0  -0.264  -4.4304  151.8450  -22.2344
 TGF  O     O  O      0  -0.511  -5.5180  154.4406  -22.0359
 TGF  NG1   N  NH1    0  -0.659  -3.7757  155.1502  -20.7899
 TGF  CA1   C  CH1    0  -0.217  -4.2099  156.5161  -20.6089
 TGF  CB1   C  CH2    0  -0.414  -5.2538  156.6354  -19.4883
 TGF  CG1   C  CH2    0  -0.605  -4.6979  156.2644  -18.1161
 TGF  CT1   C  C      0   0.416  -2.9820  157.4093  -20.3015
 TGF  O11   O  O      0  -0.592  -1.8996  156.8274  -20.0883
 TGF  O21   O  OC    -1  -0.596  -3.2031  158.6324  -20.2732
 TGF  C5A   C  C1     0   0.233  -0.8890  145.7605  -20.0276
 TGF  O5B   O  O      0  -0.465   0.2352  145.3034  -20.0179
 TGF  CD1   C  C      0   0.540  -5.7703  156.1457  -17.0494
 TGF  NG2   N  NH1    0  -0.676  -5.6065  155.1307  -16.1908
 TGF  CA2   C  CH1    0  -0.175  -6.5300  154.8826  -15.1059
 TGF  CB2   C  CH2    0  -0.454  -6.4280  153.4390  -14.5913
 TGF  CG2   C  CH2    0  -0.581  -5.3297  153.1031  -13.5698
 TGF  CT2   C  C      0   0.402  -6.4449  155.9021  -13.9362
 TGF  CD2   C  C      0   0.523  -3.9222  153.0817  -14.1242
 TGF  NG3   N  NH1    0  -0.624  -3.5754  151.9343  -14.7389
 TGF  CA3   C  CH1    0  -0.175  -2.4071  151.8552  -15.5861
 TGF  CB3   C  CH2    0  -0.456  -2.1593  150.4173  -16.0534
 TGF  CG3   C  CH2    0  -0.574  -3.2980  149.7847  -16.8482
 TGF  CD3   C  C      0   0.460  -2.9063  148.5272  -17.6464
 TGF  OED   O  O      0  -0.611  -1.7820  148.5407  -18.2080
 TGF  OEN   O  OC    -1  -0.593  -3.7515  147.6165  -17.7209
 TGF  CT3   C  C      0   0.475  -2.5034  152.8028  -16.8079
 TGF  HA21  H  HNH2   0   0.409  -0.3466  145.2010  -26.9208
 TGF  HA22  H  HNH2   0   0.413   1.0706  146.0956  -26.5683
 TGF  H3    H  HNR6   0   0.418   1.4417  146.8644  -24.4260
 TGF  H6    H  HCH1   0   0.288  -3.3051  146.3661  -20.0385
 TGF  H71   H  HCH2   0   0.262  -4.7006  145.3841  -21.9495
 TGF  H72   H  HCH2   0   0.256  -3.5276  144.3186  -21.1863
 TGF  H8    H  HNH1   0   0.397  -3.5485  144.6007  -23.8448
 TGF  H91   H  HCH2   0   0.238  -4.4984  147.8163  -21.5282
 TGF  H92   H  HCH2   0   0.233  -3.2472  147.7517  -22.7560
 TGF  H10   H  HNH1   0   0.410  -2.2429  148.6036  -20.1604
 TGF  H12   H  HCR6   0   0.243  -2.5343  153.1047  -19.7303
 TGF  H13   H  HCR6   0   0.247  -1.8509  150.8153  -19.5812
 TGF  H15   H  HCR6   0   0.257  -4.4700  149.8051  -22.8402
 TGF  H16   H  HCR6   0   0.242  -5.1729  152.1192  -22.9728
 TGF  HG1   H  HNH1   0   0.386  -2.8442  154.9694  -20.4454
 TGF  HA1   H  HCH1   0   0.239  -4.6707  156.8713  -21.5355
 TGF  HB11  H  HCH2   0   0.224  -6.1007  155.9906  -19.7360
 TGF  HB12  H  HCH2   0   0.222  -5.6377  157.6559  -19.4778
 TGF  HG11  H  HCH2   0   0.247  -3.9964  157.0367  -17.7825
 TGF  HG12  H  HCH2   0   0.248  -4.1293  155.3360  -18.1704
 TGF  H5A   H  H      0   0.196  -1.4910  145.8791  -19.1154
 TGF  HG2   H  HNH1   0   0.428  -4.8559  154.4659  -16.3731
 TGF  HA2   H  HCH1   0   0.225  -7.5436  154.9757  -15.5119
 TGF  HB21  H  HCH2   0   0.232  -6.3596  152.7572  -15.4445
 TGF  HB22  H  HCH2   0   0.244  -7.3770  153.2103  -14.1071
 TGF  HG21  H  HCH2   0   0.253  -5.5616  152.1162  -13.1600
 TGF  HG22  H  HCH2   0   0.253  -5.3687  153.8020  -12.7342
 TGF  HG3   H  HNH1   0   0.393  -4.3050  151.2554  -14.8881
 TGF  HA3   H  HCH1   0   0.236  -1.5359  152.1596  -14.9997
 TGF  HB31  H  HCH2   0   0.223  -1.9294  149.7937  -15.1836
 TGF  HB32  H  HCH2   0   0.230  -1.2581  150.4297  -16.6652
 TGF  HG31  H  HCH2   0   0.234  -3.6821  150.5047  -17.5806
 TGF  HG32  H  HCH2   0   0.211  -4.1417  149.5385  -16.1978
 TGF  O12   O  O      0  -0.618  -7.3451  155.7698  -13.0797
 TGF  OEB   O  O      0  -0.524  -6.7106  156.9355  -16.9943
 TGF  O22   O  OC    -1  -0.588  -5.5259  156.7359  -13.9382
 TGF  O13   O  O      0  -0.592  -1.4380  153.0170  -17.4108
 TGF  OEC   O  O      0  -0.501  -3.1494  154.0243  -14.0076
 TGF  O23   O  OC    -1  -0.592  -3.6371  153.2377  -17.1084
 TGF  C     C  C      0   0.527  -4.4680  154.2025  -21.4394

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
 TGF  N1   C2    aromatic  1.308  0.020  1.308
 TGF  N1   C8A   aromatic  1.350  0.020  1.350
 TGF  C2   NA2   single    1.341  0.020  1.341
 TGF  C2   N3    aromatic  1.353  0.020  1.353
 TGF  NA2  HA21  single    0.890  0.020  1.040
 TGF  NA2  HA22  single    0.890  0.020  1.040
 TGF  N3   C4    aromatic  1.402  0.020  1.402
 TGF  N3   H3    single    0.860  0.020  1.020
 TGF  C4   O4    double    1.224  0.020  1.224
 TGF  C4   C4A   aromatic  1.416  0.020  1.416
 TGF  C4A  N5    single    1.410  0.020  1.410
 TGF  C4A  C8A   aromatic  1.390  0.020  1.390
 TGF  N5   C6    single    1.454  0.020  1.454
 TGF  N5   C5A   single    1.354  0.020  1.354
 TGF  C6   C7    single    1.528  0.020  1.528
 TGF  C6   C9    single    1.524  0.020  1.524
 TGF  C6   H6    single    0.970  0.020  1.090
 TGF  C7   N8    single    1.446  0.020  1.446
 TGF  C7   H71   single    0.970  0.020  1.090
 TGF  C7   H72   single    0.970  0.020  1.090
 TGF  N8   C8A   single    1.342  0.020  1.342
 TGF  N8   H8    single    0.860  0.020  1.020
 TGF  C9   N10   single    1.439  0.020  1.439
 TGF  C9   H91   single    0.970  0.020  1.090
 TGF  C9   H92   single    0.970  0.020  1.090
 TGF  N10  C14   single    1.361  0.020  1.361
 TGF  N10  H10   single    0.890  0.020  1.040
 TGF  C11  C12   aromatic  1.399  0.020  1.399
 TGF  C11  C16   aromatic  1.394  0.020  1.394
 TGF  C11  C     single    1.489  0.020  1.489
 TGF  C12  C13   aromatic  1.376  0.020  1.376
 TGF  C12  H12   single    0.930  0.020  1.080
 TGF  C13  C14   aromatic  1.407  0.020  1.407
 TGF  C13  H13   single    0.930  0.020  1.080
 TGF  C14  C15   aromatic  1.406  0.020  1.406
 TGF  C15  C16   aromatic  1.384  0.020  1.384
 TGF  C15  H15   single    0.930  0.020  1.080
 TGF  C16  H16   single    0.930  0.020  1.080
 TGF  C    O     double    1.231  0.020  1.231
 TGF  C    NG1   single    1.341  0.020  1.341
 TGF  NG1  CA1   single    1.445  0.020  1.445
 TGF  NG1  HG1   single    0.860  0.020  1.020
 TGF  CA1  CB1   single    1.536  0.020  1.536
 TGF  CA1  CT1   single    1.549  0.020  1.549
 TGF  CA1  HA1   single    0.970  0.020  1.090
 TGF  CB1  CG1   single    1.526  0.020  1.526
 TGF  CB1  HB11  single    0.970  0.020  1.090
 TGF  CB1  HB12  single    0.970  0.020  1.090
 TGF  CG1  CD1   single    1.517  0.020  1.517
 TGF  CG1  HG11  single    0.970  0.020  1.090
 TGF  CG1  HG12  single    0.970  0.020  1.090
 TGF  CT1  O11   deloc     1.247  0.020  1.247
 TGF  CT1  O21   deloc     1.243  0.020  1.243
 TGF  C5A  O5B   double    1.214  0.020  1.214
 TGF  C5A  H5A   single    0.930  0.020  1.080
 TGF  OEB  CD1   double    1.229  0.020  1.229
 TGF  CD1  NG2   single    1.339  0.020  1.339
 TGF  NG2  CA2   single    1.446  0.020  1.446
 TGF  NG2  HG2   single    0.860  0.020  1.020
 TGF  CA2  CB2   single    1.536  0.020  1.536
 TGF  CA2  CT2   single    1.554  0.020  1.554
 TGF  CA2  HA2   single    0.970  0.020  1.090
 TGF  CB2  CG2   single    1.537  0.020  1.537
 TGF  CB2  HB21  single    0.970  0.020  1.090
 TGF  CB2  HB22  single    0.970  0.020  1.090
 TGF  CG2  CD2   single    1.513  0.020  1.513
 TGF  CG2  HG21  single    0.970  0.020  1.090
 TGF  CG2  HG22  single    0.970  0.020  1.090
 TGF  O12  CT2   deloc     1.250  0.020  1.250
 TGF  O22  CT2   deloc     1.241  0.020  1.241
 TGF  OEC  CD2   double    1.224  0.020  1.224
 TGF  CD2  NG3   single    1.347  0.020  1.347
 TGF  NG3  CA3   single    1.445  0.020  1.445
 TGF  NG3  HG3   single    0.890  0.020  1.040
 TGF  CA3  CB3   single    1.532  0.020  1.532
 TGF  CA3  CT3   single    1.549  0.020  1.549
 TGF  CA3  HA3   single    0.970  0.020  1.090
 TGF  CB3  CG3   single    1.526  0.020  1.526
 TGF  CB3  HB31  single    0.970  0.020  1.090
 TGF  CB3  HB32  single    0.970  0.020  1.090
 TGF  CG3  CD3   single    1.540  0.020  1.540
 TGF  CG3  HG31  single    0.970  0.020  1.090
 TGF  CG3  HG32  single    0.970  0.020  1.090
 TGF  CD3  OED   deloc     1.257  0.020  1.257
 TGF  CD3  OEN   deloc     1.245  0.020  1.245
 TGF  O13  CT3   deloc     1.243  0.020  1.243
 TGF  O23  CT3   deloc     1.251  0.020  1.251

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
 TGF  C8A   N1   C2    117.00  3.000
 TGF  N3    C2   NA2   117.77  3.000
 TGF  N3    C2   N1    122.65  3.000
 TGF  NA2   C2   N1    119.57  3.000
 TGF  HA22  NA2  HA21  116.70  3.000
 TGF  HA22  NA2  C2    121.19  3.000
 TGF  HA21  NA2  C2    117.71  3.000
 TGF  H3    N3   C4    116.17  3.000
 TGF  H3    N3   C2    119.90  3.000
 TGF  C4    N3   C2    123.90  3.000
 TGF  C4A   C4   O4    128.02  3.000
 TGF  C4A   C4   N3    112.74  3.000
 TGF  O4    C4   N3    119.24  3.000
 TGF  C8A   C4A  N5    118.14  3.000
 TGF  C8A   C4A  C4    119.59  3.000
 TGF  N5    C4A  C4    121.73  3.000
 TGF  C5A   N5   C6    120.11  3.000
 TGF  C5A   N5   C4A   122.05  3.000
 TGF  C6    N5   C4A   114.63  3.000
 TGF  H6    C6   C9    108.15  3.000
 TGF  H6    C6   C7    108.20  3.000
 TGF  C9    C6   C7    112.20  3.000
 TGF  H6    C6   N5    108.15  3.000
 TGF  C9    C6   N5    112.36  3.000
 TGF  C7    C6   N5    107.64  3.000
 TGF  H72   C7   H71   107.23  3.000
 TGF  H72   C7   N8    111.04  3.000
 TGF  H71   C7   N8    108.91  3.000
 TGF  H72   C7   C6    108.71  3.000
 TGF  H71   C7   C6    110.63  3.000
 TGF  N8    C7   C6    110.28  3.000
 TGF  H8    N8   C8A   117.48  3.000
 TGF  H8    N8   C7    119.27  3.000
 TGF  C8A   N8   C7    123.10  3.000
 TGF  N8    C8A  C4A   120.17  3.000
 TGF  N8    C8A  N1    116.24  3.000
 TGF  C4A   C8A  N1    123.54  3.000
 TGF  H92   C9   H91   106.23  3.000
 TGF  H92   C9   N10   110.28  3.000
 TGF  H91   C9   N10   111.68  3.000
 TGF  H92   C9   C6    110.83  3.000
 TGF  H91   C9   C6    106.93  3.000
 TGF  N10   C9   C6    110.76  3.000
 TGF  H10   N10  C14   115.08  3.000
 TGF  H10   N10  C9    116.55  3.000
 TGF  C14   N10  C9    121.80  3.000
 TGF  C     C11  C16   119.32  3.000
 TGF  C     C11  C12   123.26  3.000
 TGF  C16   C11  C12   117.24  3.000
 TGF  H12   C12  C13   116.57  3.000
 TGF  H12   C12  C11   121.77  3.000
 TGF  C13   C12  C11   121.60  3.000
 TGF  H13   C13  C14   119.29  3.000
 TGF  H13   C13  C12   119.52  3.000
 TGF  C14   C13  C12   121.14  3.000
 TGF  C15   C14  C13   117.44  3.000
 TGF  C15   C14  N10   122.97  3.000
 TGF  C13   C14  N10   119.59  3.000
 TGF  H15   C15  C16   118.80  3.000
 TGF  H15   C15  C14   120.62  3.000
 TGF  C16   C15  C14   120.57  3.000
 TGF  H16   C16  C15   118.52  3.000
 TGF  H16   C16  C11   119.51  3.000
 TGF  C15   C16  C11   121.97  3.000
 TGF  HG1   NG1  CA1   113.83  3.000
 TGF  HG1   NG1  C     120.99  3.000
 TGF  CA1   NG1  C     125.00  3.000
 TGF  HA1   CA1  CT1   108.34  3.000
 TGF  HA1   CA1  CB1   107.84  3.000
 TGF  CT1   CA1  CB1   110.43  3.000
 TGF  HA1   CA1  NG1   109.11  3.000
 TGF  CT1   CA1  NG1   109.38  3.000
 TGF  CB1   CA1  NG1   111.66  3.000
 TGF  HB12  CB1  HB11  106.36  3.000
 TGF  HB12  CB1  CG1   110.30  3.000
 TGF  HB11  CB1  CG1   110.03  3.000
 TGF  HB12  CB1  CA1   108.60  3.000
 TGF  HB11  CB1  CA1   108.39  3.000
 TGF  CG1   CB1  CA1   112.92  3.000
 TGF  HG12  CG1  HG11  106.36  3.000
 TGF  HG12  CG1  CD1   109.70  3.000
 TGF  HG11  CG1  CD1   107.08  3.000
 TGF  HG12  CG1  CB1   110.62  3.000
 TGF  HG11  CG1  CB1   109.61  3.000
 TGF  CD1   CG1  CB1   113.19  3.000
 TGF  O21   CT1  O11   127.54  3.000
 TGF  O21   CT1  CA1   115.52  3.000
 TGF  O11   CT1  CA1   116.92  3.000
 TGF  H5A   C5A  O5B   122.77  3.000
 TGF  H5A   C5A  N5    111.77  3.000
 TGF  O5B   C5A  N5    125.45  3.000
 TGF  NG2   CD1  OEB   123.48  3.000
 TGF  NG2   CD1  CG1   115.06  3.000
 TGF  OEB   CD1  CG1   121.46  3.000
 TGF  HG2   NG2  CA2   119.51  3.000
 TGF  HG2   NG2  CD1   118.02  3.000
 TGF  CA2   NG2  CD1   122.20  3.000
 TGF  HA2   CA2  CT2   105.89  3.000
 TGF  HA2   CA2  CB2   105.39  3.000
 TGF  CT2   CA2  CB2   111.15  3.000
 TGF  HA2   CA2  NG2   107.35  3.000
 TGF  CT2   CA2  NG2   114.66  3.000
 TGF  CB2   CA2  NG2   111.73  3.000
 TGF  HB22  CB2  HB21  105.67  3.000
 TGF  HB22  CB2  CG2   106.33  3.000
 TGF  HB21  CB2  CG2   109.71  3.000
 TGF  HB22  CB2  CA2   106.76  3.000
 TGF  HB21  CB2  CA2   109.17  3.000
 TGF  CG2   CB2  CA2   118.39  3.000
 TGF  HG22  CG2  HG21  106.48  3.000
 TGF  HG22  CG2  CD2   108.86  3.000
 TGF  HG21  CG2  CD2   108.78  3.000
 TGF  HG22  CG2  CB2   110.10  3.000
 TGF  HG21  CG2  CB2   107.15  3.000
 TGF  CD2   CG2  CB2   115.11  3.000
 TGF  O22   CT2  O12   127.28  3.000
 TGF  O22   CT2  CA2   118.70  3.000
 TGF  O12   CT2  CA2   114.02  3.000
 TGF  NG3   CD2  OEC   122.46  3.000
 TGF  NG3   CD2  CG2   114.75  3.000
 TGF  OEC   CD2  CG2   122.78  3.000
 TGF  HG3   NG3  CA3   117.48  3.000
 TGF  HG3   NG3  CD2   117.07  3.000
 TGF  CA3   NG3  CD2   121.48  3.000
 TGF  HA3   CA3  CT3   107.59  3.000
 TGF  HA3   CA3  CB3   107.22  3.000
 TGF  CT3   CA3  CB3   110.09  3.000
 TGF  HA3   CA3  NG3   108.32  3.000
 TGF  CT3   CA3  NG3   112.25  3.000
 TGF  CB3   CA3  NG3   111.16  3.000
 TGF  HB32  CB3  HB31  106.20  3.000
 TGF  HB32  CB3  CG3   109.25  3.000
 TGF  HB31  CB3  CG3   109.54  3.000
 TGF  HB32  CB3  CA3   107.12  3.000
 TGF  HB31  CB3  CA3   109.04  3.000
 TGF  CG3   CB3  CA3   115.29  3.000
 TGF  HG32  CG3  HG31  105.96  3.000
 TGF  HG32  CG3  CD3   108.71  3.000
 TGF  HG31  CG3  CD3   106.21  3.000
 TGF  HG32  CG3  CB3   111.06  3.000
 TGF  HG31  CG3  CB3   109.70  3.000
 TGF  CD3   CG3  CB3   114.75  3.000
 TGF  OEN   CD3  OED   126.06  3.000
 TGF  OEN   CD3  CG3   117.11  3.000
 TGF  OED   CD3  CG3   116.76  3.000
 TGF  O23   CT3  O13   126.90  3.000
 TGF  O23   CT3  CA3   117.29  3.000
 TGF  O13   CT3  CA3   115.77  3.000
 TGF  NG1   C    O     122.57  3.000
 TGF  NG1   C    C11   116.46  3.000
 TGF  O     C    C11   120.97  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
 TGF  CONST_01  C4    N3   C2   N1      0.00   0.0  0
 TGF  CONST_02  C4    C4A  C8A  N1      0.00   0.0  0
 TGF  CONST_03  C4A   C8A  N1   C2      0.00   0.0  0
 TGF  CONST_04  C4A   C4   N3   C2      0.00   0.0  0
 TGF  CONST_05  C8A   N1   C2   N3      0.00   0.0  0
 TGF  CONST_06  C8A   C4A  C4   N3      0.00   0.0  0
 TGF  CONST_07  C14   C13  C12  C11     0.00   0.0  0
 TGF  CONST_08  C14   C15  C16  C11     0.00   0.0  0
 TGF  CONST_09  C15   C16  C11  C12     0.00   0.0  0
 TGF  CONST_10  C15   C14  C13  C12     0.00   0.0  0
 TGF  CONST_11  C16   C11  C12  C13     0.00   0.0  0
 TGF  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 TGF  CONST_13  O4    C4   N3   C2    180.00   0.0  0
 TGF  CONST_14  C8A   N1   C2   NA2   180.00   0.0  0
 TGF  CONST_15  C4    N3   C2   NA2   180.00   0.0  0
 TGF  CONST_16  N5    C4A  C4   O4      0.00   0.0  0
 TGF  CONST_17  C8A   C4A  C4   O4    180.00   0.0  0
 TGF  CONST_18  C12   C13  C14  N10   180.00   0.0  0
 TGF  CONST_19  C16   C15  C14  N10   180.00   0.0  0
 TGF  CONST_20  C     C11  C12  C13   180.00   0.0  0
 TGF  CONST_21  C     C11  C16  C15   180.00   0.0  0
 TGF  CONST_22  H3    N3   C2   N1    180.00   0.0  0
 TGF  CONST_23  H13   C13  C12  C11   180.00   0.0  0
 TGF  CONST_24  H15   C15  C16  C11   180.00   0.0  0
 TGF  CONST_25  H16   C16  C11  C12   180.00   0.0  0
 TGF  CONST_26  H12   C12  C13  C14   180.00   0.0  0
 TGF  CONST_27  O5B   C5A  N5   C4A     0.00   0.0  0
 TGF  CONST_29  C13   C14  N10  C9    180.00   0.0  0
 TGF  CONST_30  C15   C14  N10  C9      0.00   0.0  0
 TGF  CONST_31  HA21  NA2  C2   N1      0.00   0.0  0
 TGF  CONST_32  HA22  NA2  C2   N1    180.00   0.0  0
 TGF  CONST_34  CA1   NG1  C    C11   180.00   0.0  0
 TGF  CONST_35  HG1   NG1  C    C11     0.00   0.0  0
 TGF  CONST_36  CA1   NG1  C    O       0.00   0.0  0
 TGF  CONST_37  CA2   NG2  CD1  CG1   180.00   0.0  0
 TGF  CONST_38  CA2   NG2  CD1  OEB     0.00   0.0  0
 TGF  CONST_39  CA3   NG3  CD2  CG2   180.00   0.0  0
 TGF  CONST_41  HG2   NG2  CD1  CG1     0.00   0.0  0
 TGF  CONST_42  HG3   NG3  CD2  CG2     0.00   0.0  0
 TGF  Var_01    C7    N8   C8A  N1   -175.21  30.0  1
 TGF  Var_02    C6    N5   C4A  C4    137.94  30.0  1
 TGF  Var_03    C8A   N8   C7   C6     22.83  30.0  1
 TGF  Var_04    C14   N10  C9   C6   -166.23  30.0  3
 TGF  Var_05    O     C    C11  C12  -161.78  30.0  2
 TGF  Var_06    CD1   CG1  CB1  CA1  -170.00  30.0  3
 TGF  Var_07    OEB   CD1  CG1  CB1   -40.08  30.0  3
 TGF  Var_08    CD2   CG2  CB2  CA2   -71.74  30.0  3
 TGF  Var_09    OEC   CD2  CG2  CB2    98.78  30.0  3
 TGF  Var_10    CD3   CG3  CB3  CA3   163.35  30.0  3
 TGF  Var_11    OED   CD3  CG3  CB3   -39.27  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
 TGF  chir_01  C6   N5   C7   C9   positiv
 TGF  chir_02  CA1  NG1  CB1  CT1  negativ
 TGF  chir_03  CA2  NG2  CB2  CT2  negativ
 TGF  chir_04  CA3  NG3  CB3  CT3  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
 TGF  plan-1   N10   0.020
 TGF  plan-1   C11   0.020
 TGF  plan-1   C12   0.020
 TGF  plan-1   C13   0.020
 TGF  plan-1   C14   0.020
 TGF  plan-1   C15   0.020
 TGF  plan-1   C16   0.020
 TGF  plan-1   H12   0.020
 TGF  plan-1   H13   0.020
 TGF  plan-1   H15   0.020
 TGF  plan-1   H16   0.020
 TGF  plan-1   C     0.020
 TGF  plan-2   C9    0.020
 TGF  plan-2   N10   0.020
 TGF  plan-2   C14   0.020
 TGF  plan-2   H10   0.020
 TGF  plan-3   CA1   0.020
 TGF  plan-3   CT1   0.020
 TGF  plan-3   O11   0.020
 TGF  plan-3   O21   0.020
 TGF  plan-4   CA2   0.020
 TGF  plan-4   CT2   0.020
 TGF  plan-4   O12   0.020
 TGF  plan-4   O22   0.020
 TGF  plan-5   CG3   0.020
 TGF  plan-5   CD3   0.020
 TGF  plan-5   OED   0.020
 TGF  plan-5   OEN   0.020
 TGF  plan-6   CA3   0.020
 TGF  plan-6   CT3   0.020
 TGF  plan-6   O13   0.020
 TGF  plan-6   O23   0.020
 TGF  plan-7   C4A   0.020
 TGF  plan-7   N5    0.020
 TGF  plan-7   C6    0.020
 TGF  plan-7   C5A   0.020
 TGF  plan-7   O5B   0.020
 TGF  plan-7   H5A   0.020
 TGF  plan-8   CG1   0.020
 TGF  plan-8   CD1   0.020
 TGF  plan-8   NG2   0.020
 TGF  plan-8   CA2   0.020
 TGF  plan-8   HG2   0.020
 TGF  plan-8   OEB   0.020
 TGF  plan-9   CG2   0.020
 TGF  plan-9   CD2   0.020
 TGF  plan-9   NG3   0.020
 TGF  plan-9   CA3   0.020
 TGF  plan-9   HG3   0.020
 TGF  plan-9   OEC   0.020
 TGF  plan-10  C11   0.020
 TGF  plan-10  O     0.020
 TGF  plan-10  NG1   0.020
 TGF  plan-10  CA1   0.020
 TGF  plan-10  HG1   0.020
 TGF  plan-10  C     0.020
 TGF  plan-11  C2    0.020
 TGF  plan-11  NA2   0.020
 TGF  plan-11  HA21  0.020
 TGF  plan-11  HA22  0.020
 TGF  plan-12  N1    0.020
 TGF  plan-12  C2    0.020
 TGF  plan-12  NA2   0.020
 TGF  plan-12  N3    0.020
 TGF  plan-12  C4    0.020
 TGF  plan-12  O4    0.020
 TGF  plan-12  C4A   0.020
 TGF  plan-12  N5    0.020
 TGF  plan-12  N8    0.020
 TGF  plan-12  C8A   0.020
 TGF  plan-12  H3    0.020

