# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Sep 21 11:49:15 2022
#   Inital geometry file: a 249 line input string
#   Ligand name: N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2ncc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(=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)C(O)=O)nc2C(=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
 29D  29D  "N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid"  ligand  99  59  .  2022-09-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_29D
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
 29D  O4   O  O     0  -0.429  33.6040  50.5379  47.7732
 29D  C4   C  CR6   0   0.533  34.1990  51.5648  48.0191
 29D  C4A  C  CR66  0  -0.045  33.6896  52.6756  48.8213
 29D  N3   N  NR16  0  -0.714  35.4732  51.7954  47.5438
 29D  C8A  C  CR66  0   0.393  34.5002  53.8058  49.0112
 29D  N5   N  N     0  -0.369  32.4682  52.5730  49.3386
 29D  C2   C  CR6   0   0.698  36.1958  52.9322  47.7838
 29D  N8   N  N     0  -0.382  34.0323  54.8333  49.7426
 29D  N1   N  N     0  -0.502  35.7423  53.9289  48.4957
 29D  C6   C  CR6   0   0.169  32.0187  53.5807  50.0493
 29D  N2   N  NH2   0  -0.821  37.4176  52.9884  47.2574
 29D  C7   C  CR16  0  -0.077  32.8262  54.7189  50.2400
 29D  C9   C  CH2   0  -0.403  30.6358  53.4994  50.6478
 29D  N10  N  NH1   0  -0.687  29.7854  54.5992  50.2802
 29D  CBX  C  CR6   0   0.396  29.3227  54.8154  49.0192
 29D  CAQ  C  CR16  0  -0.326  29.4847  53.8787  47.9861
 29D  CAR  C  CR16  0  -0.338  28.6360  56.0075  48.7231
 29D  CAS  C  CR16  0  -0.281  28.9638  54.1240  46.7287
 29D  CAT  C  CR16  0  -0.255  28.1407  56.2432  47.4612
 29D  CBY  C  CR6   0  -0.061  28.2777  55.3018  46.4366
 29D  CBV  C  C     0   0.545  27.7343  55.6246  45.0972
 29D  OAJ  O  O     0  -0.489  27.5145  56.7793  44.7474
 29D  NBM  N  NH1   0  -0.667  27.4936  54.5904  44.2642
 29D  CCG  C  CH1   0  -0.210  26.9841  54.7969  42.9319
 29D  CBR  C  C     0   0.558  27.8434  55.7775  42.1450
 29D  OAO  O  O     0  -0.429  27.4079  56.5622  41.3426
 29D  CBC  C  CH2   0  -0.473  25.5045  55.1857  42.8790
 29D  CAY  C  CH2   0  -0.561  24.6090  54.2813  43.7203
 29D  CBU  C  C     0   0.524  24.6537  52.7948  43.4221
 29D  OAI  O  O     0  -0.481  24.6362  51.9606  44.3136
 29D  OAF  O  OH1   0  -0.587  29.1369  55.6102  42.3791
 29D  NBL  N  NH1   0  -0.633  24.6706  52.4609  42.1148
 29D  CCF  C  CH1   0  -0.197  24.6281  51.1012  41.6354
 29D  CBQ  C  C     0   0.566  26.0142  50.6317  41.2103
 29D  OAN  O  O     0  -0.427  26.2437  49.9850  40.2208
 29D  CBB  C  CH2   0  -0.456  23.5958  50.9525  40.5157
 29D  CAX  C  CH2   0  -0.595  23.0907  49.5352  40.2874
 29D  CBT  C  C     0   0.575  22.1355  49.0554  41.3593
 29D  OAH  O  O     0  -0.487  21.9105  49.6740  42.3899
 29D  OAE  O  OH1   0  -0.583  26.9494  50.9962  42.0770
 29D  NBK  N  NH1   0  -0.657  21.5306  47.8805  41.1050
 29D  CCE  C  CH1   0  -0.135  20.6061  47.3036  42.0462
 29D  CBP  C  C     0   0.531  21.3244  47.0095  43.3564
 29D  OAM  O  O     0  -0.429  22.4448  46.5770  43.4240
 29D  CBA  C  CH2   0  -0.477  20.0263  46.0172  41.4523
 29D  CAW  C  CH2   0  -0.594  18.9360  45.3951  42.3112
 29D  CBS  C  C     0   0.589  18.2700  44.2239  41.6235
 29D  OAG  O  O     0  -0.486  18.8020  43.5849  40.7287
 29D  OAD  O  OH1   0  -0.586  20.5517  47.2361  44.4096
 29D  N    N  NH1   0  -0.656  17.0414  43.9133  42.0780
 29D  CA   C  CH1   0  -0.171  16.3406  42.7560  41.5880
 29D  C    C  C     0   0.539  16.0772  42.8130  40.0916
 29D  O    O  O     0  -0.433  15.9319  41.8203  39.4250
 29D  CB   C  CH2   0  -0.486  15.0256  42.5480  42.3458
 29D  CG   C  CH2   0  -0.594  13.9989  43.6557  42.1542
 29D  CD   C  C     0   0.556  12.7578  43.4381  42.9766
 29D  OE2  O  O     0  -0.434  12.5291  42.4629  43.6459
 29D  OE1  O  OH1   0  -0.593  11.9172  44.4623  42.8694
 29D  OXT  O  OH1   0  -0.582  15.9585  44.0442  39.6197
 29D  H4   H  HNR6  0   0.431  35.8825  51.0577  46.9833
 29D  H2   H  HNH2  0   0.418  37.9634  53.8232  47.3856
 29D  H3   H  HNH2  0   0.422  37.7901  52.2681  46.6618
 29D  H1   H  HCR6  0   0.278  32.4565  55.5533  50.8281
 29D  H5   H  HCH2  0   0.269  30.1888  52.5436  50.3640
 29D  H6   H  HCH2  0   0.293  30.7065  53.4975  51.7364
 29D  H7   H  HNH1  0   0.397  29.7011  55.3560  50.9378
 29D  H10  H  HCR6  0   0.267  30.0234  52.9560  48.1518
 29D  H8   H  HCR6  0   0.260  28.5005  56.7513  49.4995
 29D  H11  H  HCR6  0   0.251  29.1352  53.3750  45.9651
 29D  H9   H  HCR6  0   0.252  27.6263  57.1752  47.2670
 29D  H12  H  HNH1  0   0.410  27.5777  53.6419  44.5890
 29D  H13  H  HCH1  0   0.306  27.1067  53.8369  42.4178
 29D  H15  H  HCH2  0   0.266  25.3724  56.2081  43.2319
 29D  H16  H  HCH2  0   0.250  25.1804  55.1899  41.8364
 29D  H17  H  HCH2  0   0.262  24.8338  54.4037  44.7794
 29D  H18  H  HCH2  0   0.284  23.5730  54.6083  43.5881
 29D  H14  H  HOH1  0   0.479  29.6498  56.2282  41.8364
 29D  H19  H  HNH1  0   0.409  24.6674  53.1908  41.4191
 29D  H20  H  HCH1  0   0.303  24.3384  50.4750  42.4837
 29D  H22  H  HCH2  0   0.256  24.0105  51.3347  39.5811
 29D  H23  H  HCH2  0   0.258  22.7496  51.5952  40.7604
 29D  H24  H  HCH2  0   0.282  22.5777  49.4876  39.3233
 29D  H25  H  HCH2  0   0.282  23.9158  48.8231  40.2110
 29D  H21  H  HOH1  0   0.481  27.8141  50.6650  41.7892
 29D  H26  H  HNH1  0   0.409  21.7559  47.3727  40.2637
 29D  H27  H  HCH1  0   0.279  19.7888  48.0042  42.2403
 29D  H29  H  HCH2  0   0.268  19.6135  46.2733  40.4737
 29D  H30  H  HCH2  0   0.257  20.8336  45.3021  41.2818
 29D  H31  H  HCH2  0   0.270  18.1839  46.1427  42.5750
 29D  H32  H  HCH2  0   0.286  19.3412  45.0254  43.2582
 29D  H28  H  HOH1  0   0.480  21.0146  46.9831  45.2234
 29D  H33  H  HNH1  0   0.411  16.6452  44.4444  42.8377
 29D  H34  H  HCH1  0   0.298  16.9466  41.8592  41.7484
 29D  H36  H  HCH2  0   0.272  15.2724  42.4414  43.4043
 29D  H37  H  HCH2  0   0.272  14.6074  41.5915  42.0309
 29D  H38  H  HCH2  0   0.292  13.6824  43.7304  41.1097
 29D  H39  H  HCH2  0   0.284  14.4052  44.6390  42.4062
 29D  H40  H  HOH1  0   0.477  11.1212  44.2917  43.3950
 29D  H35  H  HOH1  0   0.480  15.7512  44.0135  38.6730

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
 29D  O    C    double    1.205  0.020  1.205
 29D  OE2  CD   double    1.205  0.020  1.205
 29D  OXT  C    single    1.324  0.020  1.324
 29D  C    CA   single    1.520  0.020  1.520
 29D  CD   OE1  single    1.329  0.020  1.329
 29D  CD   CG   single    1.505  0.020  1.505
 29D  CG   CB   single    1.522  0.020  1.522
 29D  OAO  CBR  double    1.204  0.020  1.204
 29D  CB   CA   single    1.532  0.020  1.532
 29D  CA   N    single    1.439  0.020  1.439
 29D  OAN  CBQ  double    1.204  0.020  1.204
 29D  CBR  CCG  single    1.523  0.020  1.523
 29D  CBR  OAF  single    1.325  0.020  1.325
 29D  CBB  CAX  single    1.522  0.020  1.522
 29D  CBB  CCF  single    1.530  0.020  1.530
 29D  OAG  CBS  double    1.222  0.020  1.222
 29D  CCG  CBC  single    1.531  0.020  1.531
 29D  CCG  NBM  single    1.441  0.020  1.441
 29D  N    CBS  single    1.346  0.020  1.346
 29D  CBC  CAY  single    1.526  0.020  1.526
 29D  CAX  CBT  single    1.514  0.020  1.514
 29D  CBS  CAW  single    1.513  0.020  1.513
 29D  NBL  CCF  single    1.442  0.020  1.442
 29D  NBL  CBU  single    1.349  0.020  1.349
 29D  CBQ  CCF  single    1.524  0.020  1.524
 29D  CBQ  OAE  single    1.326  0.020  1.326
 29D  CBA  CCE  single    1.531  0.020  1.531
 29D  CBA  CAW  single    1.521  0.020  1.521
 29D  NBK  CBT  single    1.346  0.020  1.346
 29D  NBK  CCE  single    1.440  0.020  1.440
 29D  CBT  OAH  double    1.223  0.020  1.223
 29D  CAY  CBU  single    1.517  0.020  1.517
 29D  NBM  CBV  single    1.350  0.020  1.350
 29D  CCE  CBP  single    1.523  0.020  1.523
 29D  CBU  OAI  double    1.221  0.020  1.221
 29D  CBV  OAJ  double    1.226  0.020  1.226
 29D  CBV  CBY  single    1.481  0.020  1.481
 29D  N2   C2   single    1.332  0.020  1.332
 29D  CBP  OAM  double    1.203  0.020  1.203
 29D  CBP  OAD  single    1.326  0.020  1.326
 29D  CAS  CBY  aromatic  1.394  0.020  1.394
 29D  CAS  CAQ  aromatic  1.383  0.020  1.383
 29D  CBY  CAT  aromatic  1.398  0.020  1.398
 29D  N1   C2   double    1.306  0.020  1.306
 29D  N1   C8A  single    1.350  0.020  1.350
 29D  C2   N3   single    1.368  0.020  1.368
 29D  CAQ  CBX  aromatic  1.404  0.020  1.404
 29D  N8   C8A  aromatic  1.345  0.020  1.345
 29D  N8   C7   aromatic  1.310  0.020  1.310
 29D  C8A  C4A  aromatic  1.404  0.020  1.404
 29D  N3   C4   single    1.379  0.020  1.379
 29D  CAT  CAR  aromatic  1.376  0.020  1.376
 29D  C7   C6   aromatic  1.409  0.020  1.409
 29D  C4A  C4   single    1.462  0.020  1.462
 29D  C4A  N5   aromatic  1.330  0.020  1.330
 29D  C4   O4   double    1.212  0.020  1.212
 29D  CBX  CAR  aromatic  1.407  0.020  1.407
 29D  CBX  N10  single    1.360  0.020  1.360
 29D  C6   N5   aromatic  1.313  0.020  1.313
 29D  C6   C9   single    1.509  0.020  1.509
 29D  N10  C9   single    1.438  0.020  1.438
 29D  C7   H1   single    0.930  0.020  1.080
 29D  N2   H2   single    0.860  0.020  1.020
 29D  N2   H3   single    0.860  0.020  1.020
 29D  N3   H4   single    0.860  0.020  1.020
 29D  C9   H5   single    0.970  0.020  1.090
 29D  C9   H6   single    0.970  0.020  1.090
 29D  N10  H7   single    0.860  0.020  1.020
 29D  CAR  H8   single    0.930  0.020  1.080
 29D  CAT  H9   single    0.930  0.020  1.080
 29D  CAQ  H10  single    0.930  0.020  1.080
 29D  CAS  H11  single    0.930  0.020  1.080
 29D  NBM  H12  single    0.860  0.020  1.020
 29D  CCG  H13  single    0.970  0.020  1.090
 29D  OAF  H14  single    0.850  0.020  0.980
 29D  CBC  H15  single    0.970  0.020  1.090
 29D  CBC  H16  single    0.970  0.020  1.090
 29D  CAY  H17  single    0.970  0.020  1.090
 29D  CAY  H18  single    0.970  0.020  1.090
 29D  NBL  H19  single    0.860  0.020  1.020
 29D  CCF  H20  single    0.970  0.020  1.090
 29D  OAE  H21  single    0.850  0.020  0.980
 29D  CBB  H22  single    0.970  0.020  1.090
 29D  CBB  H23  single    0.970  0.020  1.090
 29D  CAX  H24  single    0.970  0.020  1.090
 29D  CAX  H25  single    0.970  0.020  1.090
 29D  NBK  H26  single    0.860  0.020  1.020
 29D  CCE  H27  single    0.970  0.020  1.090
 29D  OAD  H28  single    0.850  0.020  0.980
 29D  CBA  H29  single    0.970  0.020  1.090
 29D  CBA  H30  single    0.970  0.020  1.090
 29D  CAW  H31  single    0.970  0.020  1.090
 29D  CAW  H32  single    0.970  0.020  1.090
 29D  N    H33  single    0.860  0.020  1.020
 29D  CA   H34  single    0.970  0.020  1.090
 29D  OXT  H35  single    0.850  0.020  0.980
 29D  CB   H36  single    0.970  0.020  1.090
 29D  CB   H37  single    0.970  0.020  1.090
 29D  CG   H38  single    0.970  0.020  1.090
 29D  CG   H39  single    0.970  0.020  1.090
 29D  OE1  H40  single    0.850  0.020  0.980

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
 29D  N3   C4   C4A  112.58  3.000
 29D  C4A  C4   O4   125.74  3.000
 29D  N3   C4   O4   121.68  3.000
 29D  N5   C4A  C8A  122.66  3.000
 29D  N5   C4A  C4   118.34  3.000
 29D  C8A  C4A  C4   119.00  3.000
 29D  H4   N3   C2   119.27  3.000
 29D  H4   N3   C4   116.24  3.000
 29D  C2   N3   C4   124.49  3.000
 29D  N1   C8A  N8   117.25  3.000
 29D  N8   C8A  C4A  119.19  3.000
 29D  N1   C8A  C4A  123.57  3.000
 29D  C6   N5   C4A  117.76  3.000
 29D  N2   C2   N1   120.12  3.000
 29D  N1   C2   N3   123.12  3.000
 29D  N2   C2   N3   116.76  3.000
 29D  C7   N8   C8A  117.39  3.000
 29D  C2   N1   C8A  117.25  3.000
 29D  C9   C6   C7   121.01  3.000
 29D  C9   C6   N5   119.16  3.000
 29D  C7   C6   N5   119.82  3.000
 29D  H3   N2   H2   117.96  3.000
 29D  H3   N2   C2   122.93  3.000
 29D  H2   N2   C2   118.85  3.000
 29D  H1   C7   C6   119.94  3.000
 29D  H1   C7   N8   116.88  3.000
 29D  C6   C7   N8   123.17  3.000
 29D  H6   C9   H5   106.51  3.000
 29D  H6   C9   N10  107.15  3.000
 29D  H5   C9   N10  111.14  3.000
 29D  H6   C9   C6   109.66  3.000
 29D  H5   C9   C6   108.60  3.000
 29D  N10  C9   C6   113.54  3.000
 29D  H7   N10  CBX  117.24  3.000
 29D  H7   N10  C9   117.24  3.000
 29D  CBX  N10  C9   124.03  3.000
 29D  CAR  CBX  CAQ  117.82  3.000
 29D  CAR  CBX  N10  119.71  3.000
 29D  CAQ  CBX  N10  122.46  3.000
 29D  H10  CAQ  CAS  118.58  3.000
 29D  H10  CAQ  CBX  120.94  3.000
 29D  CAS  CAQ  CBX  120.48  3.000
 29D  H8   CAR  CAT  119.64  3.000
 29D  H8   CAR  CBX  119.45  3.000
 29D  CAT  CAR  CBX  120.91  3.000
 29D  H11  CAS  CBY  120.96  3.000
 29D  H11  CAS  CAQ  117.30  3.000
 29D  CBY  CAS  CAQ  121.72  3.000
 29D  H9   CAT  CBY  119.67  3.000
 29D  H9   CAT  CAR  118.89  3.000
 29D  CBY  CAT  CAR  121.43  3.000
 29D  CBV  CBY  CAT  118.68  3.000
 29D  CAT  CBY  CAS  117.62  3.000
 29D  CBV  CBY  CAS  123.66  3.000
 29D  NBM  CBV  OAJ  120.90  3.000
 29D  OAJ  CBV  CBY  121.93  3.000
 29D  NBM  CBV  CBY  117.17  3.000
 29D  H12  NBM  CCG  117.58  3.000
 29D  H12  NBM  CBV  120.55  3.000
 29D  CCG  NBM  CBV  121.58  3.000
 29D  H13  CCG  CBC  108.32  3.000
 29D  H13  CCG  CBR  104.98  3.000
 29D  CBC  CCG  CBR  111.35  3.000
 29D  H13  CCG  NBM  105.58  3.000
 29D  CBC  CCG  NBM  114.21  3.000
 29D  CBR  CCG  NBM  111.74  3.000
 29D  OAF  CBR  OAO  123.59  3.000
 29D  OAF  CBR  CCG  112.22  3.000
 29D  OAO  CBR  CCG  124.05  3.000
 29D  H16  CBC  H15  105.65  3.000
 29D  H16  CBC  CAY  110.77  3.000
 29D  H15  CBC  CAY  107.85  3.000
 29D  H16  CBC  CCG  108.72  3.000
 29D  H15  CBC  CCG  110.14  3.000
 29D  CAY  CBC  CCG  113.43  3.000
 29D  H18  CAY  H17  106.21  3.000
 29D  H18  CAY  CBU  107.28  3.000
 29D  H17  CAY  CBU  107.17  3.000
 29D  H18  CAY  CBC  108.17  3.000
 29D  H17  CAY  CBC  110.38  3.000
 29D  CBU  CAY  CBC  117.08  3.000
 29D  NBL  CBU  OAI  122.58  3.000
 29D  OAI  CBU  CAY  121.71  3.000
 29D  NBL  CBU  CAY  115.68  3.000
 29D  H14  OAF  CBR  109.70  3.000
 29D  H19  NBL  CCF  116.93  3.000
 29D  H19  NBL  CBU  119.29  3.000
 29D  CCF  NBL  CBU  123.71  3.000
 29D  H20  CCF  CBB  109.47  3.000
 29D  H20  CCF  CBQ  106.31  3.000
 29D  CBB  CCF  CBQ  112.30  3.000
 29D  H20  CCF  NBL  106.85  3.000
 29D  CBQ  CCF  NBL  110.87  3.000
 29D  CBB  CCF  NBL  110.78  3.000
 29D  OAE  CBQ  OAN  123.39  3.000
 29D  OAE  CBQ  CCF  111.99  3.000
 29D  OAN  CBQ  CCF  124.61  3.000
 29D  H23  CBB  H22  106.29  3.000
 29D  H23  CBB  CAX  108.97  3.000
 29D  H22  CBB  CAX  108.89  3.000
 29D  H23  CBB  CCF  107.58  3.000
 29D  H22  CBB  CCF  109.65  3.000
 29D  CAX  CBB  CCF  115.10  3.000
 29D  H25  CAX  H24  105.34  3.000
 29D  H25  CAX  CBT  108.63  3.000
 29D  H24  CAX  CBT  108.33  3.000
 29D  H25  CAX  CBB  111.52  3.000
 29D  H24  CAX  CBB  109.18  3.000
 29D  CBT  CAX  CBB  113.48  3.000
 29D  NBK  CBT  OAH  121.21  3.000
 29D  OAH  CBT  CAX  123.54  3.000
 29D  NBK  CBT  CAX  115.25  3.000
 29D  H21  OAE  CBQ  109.94  3.000
 29D  H26  NBK  CCE  119.15  3.000
 29D  H26  NBK  CBT  119.80  3.000
 29D  CCE  NBK  CBT  120.99  3.000
 29D  H27  CCE  CBA  108.91  3.000
 29D  H27  CCE  CBP  108.87  3.000
 29D  CBA  CCE  CBP  110.49  3.000
 29D  H27  CCE  NBK  109.83  3.000
 29D  CBP  CCE  NBK  109.69  3.000
 29D  CBA  CCE  NBK  109.04  3.000
 29D  OAD  CBP  OAM  124.04  3.000
 29D  OAD  CBP  CCE  112.06  3.000
 29D  OAM  CBP  CCE  123.86  3.000
 29D  H30  CBA  H29  107.04  3.000
 29D  H30  CBA  CAW  110.50  3.000
 29D  H29  CBA  CAW  109.32  3.000
 29D  H30  CBA  CCE  109.32  3.000
 29D  H29  CBA  CCE  107.07  3.000
 29D  CAW  CBA  CCE  113.34  3.000
 29D  H32  CAW  H31  106.08  3.000
 29D  H32  CAW  CBS  107.15  3.000
 29D  H31  CAW  CBS  109.65  3.000
 29D  H32  CAW  CBA  111.19  3.000
 29D  H31  CAW  CBA  110.48  3.000
 29D  CBS  CAW  CBA  112.06  3.000
 29D  N    CBS  OAG  121.61  3.000
 29D  N    CBS  CAW  115.27  3.000
 29D  OAG  CBS  CAW  123.11  3.000
 29D  H28  OAD  CBP  110.11  3.000
 29D  H33  N    CA   119.27  3.000
 29D  H33  N    CBS  119.44  3.000
 29D  CA   N    CBS  121.00  3.000
 29D  H34  CA   CB   106.95  3.000
 29D  H34  CA   C    105.72  3.000
 29D  CB   CA   C    110.07  3.000
 29D  H34  CA   N    109.85  3.000
 29D  CB   CA   N    111.02  3.000
 29D  C    CA   N    112.91  3.000
 29D  OXT  C    O    123.94  3.000
 29D  OXT  C    CA   113.65  3.000
 29D  O    C    CA   122.32  3.000
 29D  H37  CB   H36  106.32  3.000
 29D  H37  CB   CG   110.08  3.000
 29D  H36  CB   CG   110.21  3.000
 29D  H37  CB   CA   107.79  3.000
 29D  H36  CB   CA   107.38  3.000
 29D  CG   CB   CA   114.70  3.000
 29D  H39  CG   H38  105.44  3.000
 29D  H39  CG   CD   108.10  3.000
 29D  H38  CG   CD   107.04  3.000
 29D  H39  CG   CB   112.01  3.000
 29D  H38  CG   CB   111.41  3.000
 29D  CD   CG   CB   112.47  3.000
 29D  OE1  CD   OE2  123.26  3.000
 29D  OE1  CD   CG   111.47  3.000
 29D  OE2  CD   CG   125.27  3.000
 29D  H40  OE1  CD   109.88  3.000
 29D  H35  OXT  C    109.74  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
 29D  CONST_01  C7   N8   C8A  C4A     0.00   0.0  0
 29D  CONST_02  C7   C6   N5   C4A     0.00   0.0  0
 29D  CONST_03  C6   C7   N8   C8A     0.00   0.0  0
 29D  CONST_04  C6   N5   C4A  C8A     0.00   0.0  0
 29D  CONST_05  N8   C8A  C4A  N5      0.00   0.0  0
 29D  CONST_06  N8   C7   C6   N5      0.00   0.0  0
 29D  CONST_07  CBY  CAS  CAQ  CBX     0.00   0.0  0
 29D  CONST_08  CBY  CAT  CAR  CBX     0.00   0.0  0
 29D  CONST_09  CAT  CBY  CAS  CAQ     0.00   0.0  0
 29D  CONST_10  CAT  CAR  CBX  CAQ     0.00   0.0  0
 29D  CONST_11  CAS  CBY  CAT  CAR     0.00   0.0  0
 29D  CONST_12  CAS  CAQ  CBX  CAR     0.00   0.0  0
 29D  CONST_13  N1   C2   N3   C4      0.00   0.0  0
 29D  CONST_14  C2   N3   C4   C4A     0.00   0.0  0
 29D  CONST_15  C8A  N1   C2   N3      0.00   0.0  0
 29D  CONST_16  C9   C6   N5   C4A   180.00   0.0  0
 29D  CONST_17  C9   C6   C7   N8    180.00   0.0  0
 29D  CONST_18  CAS  CAQ  CBX  N10   180.00   0.0  0
 29D  CONST_19  CAT  CAR  CBX  N10   180.00   0.0  0
 29D  CONST_20  CBV  CBY  CAS  CAQ   180.00   0.0  0
 29D  CONST_21  CBV  CBY  CAT  CAR   180.00   0.0  0
 29D  CONST_22  C2   N3   C4   O4    180.00   0.0  0
 29D  CONST_23  N2   C2   N3   C4    180.00   0.0  0
 29D  CONST_24  N2   C2   N1   C8A   180.00   0.0  0
 29D  CONST_25  H1   C7   N8   C8A   180.00   0.0  0
 29D  CONST_26  H1   C7   C6   N5    180.00   0.0  0
 29D  CONST_27  H11  CAS  CAQ  CBX   180.00   0.0  0
 29D  CONST_28  H9   CAT  CAR  CBX   180.00   0.0  0
 29D  CONST_29  H8   CAR  CBX  CAQ   180.00   0.0  0
 29D  CONST_30  H10  CAQ  CBX  CAR   180.00   0.0  0
 29D  CONST_31  H9   CAT  CBY  CAS   180.00   0.0  0
 29D  CONST_32  H11  CAS  CBY  CAT   180.00   0.0  0
 29D  CONST_33  H10  CAQ  CAS  CBY   180.00   0.0  0
 29D  CONST_34  H8   CAR  CAT  CBY   180.00   0.0  0
 29D  CONST_35  H4   N3   C4   C4A   180.00   0.0  0
 29D  CONST_36  H4   N3   C2   N1    180.00   0.0  0
 29D  CONST_37  CAQ  CBX  N10  C9      0.00   0.0  0
 29D  CONST_38  CAR  CBX  N10  C9    180.00   0.0  0
 29D  CONST_39  H7   N10  CBX  CAQ   180.00   0.0  0
 29D  CONST_40  H7   N10  CBX  CAR     0.00   0.0  0
 29D  CONST_41  H4   N3   C4   O4      0.00   0.0  0
 29D  CONST_42  H2   N2   C2   N3    180.00   0.0  0
 29D  CONST_43  H3   N2   C2   N3      0.00   0.0  0
 29D  CONST_44  H2   N2   C2   N1      0.00   0.0  0
 29D  CONST_45  H3   N2   C2   N1    180.00   0.0  0
 29D  CONST_46  H4   N3   C2   N2      0.00   0.0  0
 29D  CONST_47  CCG  NBM  CBV  CBY   180.00   0.0  0
 29D  CONST_48  H12  NBM  CBV  CBY     0.00   0.0  0
 29D  CONST_49  CCG  NBM  CBV  OAJ     0.00   0.0  0
 29D  CONST_50  CCF  NBL  CBU  CAY   180.00   0.0  0
 29D  CONST_51  CCF  NBL  CBU  OAI     0.00   0.0  0
 29D  CONST_52  CCE  NBK  CBT  CAX   180.00   0.0  0
 29D  CONST_53  CCE  NBK  CBT  OAH     0.00   0.0  0
 29D  CONST_54  CA   N    CBS  CAW   180.00   0.0  0
 29D  CONST_55  CA   N    CBS  OAG     0.00   0.0  0
 29D  CONST_56  H12  NBM  CBV  OAJ   180.00   0.0  0
 29D  CONST_57  H19  NBL  CBU  CAY     0.00   0.0  0
 29D  CONST_58  H19  NBL  CBU  OAI   180.00   0.0  0
 29D  CONST_59  H26  NBK  CBT  CAX     0.00   0.0  0
 29D  CONST_60  H26  NBK  CBT  OAH   180.00   0.0  0
 29D  CONST_61  H33  N    CBS  CAW     0.00   0.0  0
 29D  CONST_62  H33  N    CBS  OAG   180.00   0.0  0
 29D  CONST_63  H14  OAF  CBR  CCG   180.00   0.0  0
 29D  CONST_64  H14  OAF  CBR  OAO     0.00   0.0  0
 29D  CONST_65  H21  OAE  CBQ  CCF   180.00   0.0  0
 29D  CONST_66  H21  OAE  CBQ  OAN     0.00   0.0  0
 29D  CONST_67  H28  OAD  CBP  CCE   180.00   0.0  0
 29D  CONST_68  H28  OAD  CBP  OAM     0.00   0.0  0
 29D  CONST_69  H35  OXT  C    CA    180.00   0.0  0
 29D  CONST_70  H35  OXT  C    O       0.00   0.0  0
 29D  CONST_71  H40  OE1  CD   CG    180.00   0.0  0
 29D  CONST_72  H40  OE1  CD   OE2     0.00   0.0  0
 29D  Var_01    N10  C9   C6   N5   -124.78  30.0  2
 29D  Var_02    CBX  N10  C9   C6     67.73  30.0  1
 29D  Var_03    N10  C9   C6   C7     55.05  30.0  2
 29D  Var_04    NBM  CBV  CBY  CAS    22.65  30.0  2
 29D  Var_05    OAJ  CBV  CBY  CAS  -157.02  30.0  2
 29D  Var_06    NBM  CBV  CBY  CAT  -159.62  30.0  2
 29D  Var_07    OAJ  CBV  CBY  CAT    20.71  30.0  2
 29D  Var_08    H5   C9   C6   N5     -0.61  30.0  2
 29D  Var_09    H6   C9   C6   N5    115.41  30.0  2
 29D  Var_10    H5   C9   C6   C7    179.23  30.0  2
 29D  Var_11    H6   C9   C6   C7    -64.76  30.0  2
 29D  Var_12    H7   N10  C9   C6    -97.95  30.0  1
 29D  Var_13    H5   C9   N10  CBX   -55.06  30.0  3
 29D  Var_14    H6   C9   N10  CBX  -171.05  30.0  3
 29D  Var_15    CBU  CAY  CBC  CCG   -56.44  30.0  3
 29D  Var_16    NBL  CBU  CAY  CBC   -42.44  30.0  3
 29D  Var_17    OAI  CBU  CAY  CBC   139.59  30.0  3
 29D  Var_18    CBT  CAX  CBB  CCF    73.88  30.0  3
 29D  Var_19    NBK  CBT  CAX  CBB   171.60  30.0  3
 29D  Var_20    OAH  CBT  CAX  CBB    -8.25  30.0  3
 29D  Var_21    CBS  CAW  CBA  CCE   173.16  30.0  3
 29D  Var_22    OAG  CBS  CAW  CBA    22.53  30.0  1
 29D  Var_23    N    CBS  CAW  CBA  -158.32  30.0  1
 29D  Var_24    CD   CG   CB   CA   -176.94  30.0  1
 29D  Var_25    OE2  CD   CG   CB     -5.09  30.0  2
 29D  Var_26    OE1  CD   CG   CB    175.48  30.0  2
 29D  Var_27    H17  CAY  CBC  CCG    66.50  30.0  3
 29D  Var_28    H18  CAY  CBC  CCG  -177.69  30.0  3
 29D  Var_29    H15  CBC  CAY  CBU  -178.69  30.0  2
 29D  Var_30    H16  CBC  CAY  CBU    66.14  30.0  2
 29D  Var_31    H17  CAY  CBU  OAI    15.02  30.0  1
 29D  Var_32    H18  CAY  CBU  OAI   -98.69  30.0  1
 29D  Var_33    H17  CAY  CBU  NBL  -167.00  30.0  1
 29D  Var_34    H18  CAY  CBU  NBL    79.29  30.0  1
 29D  Var_35    H24  CAX  CBB  CCF  -165.18  30.0  3
 29D  Var_36    H25  CAX  CBB  CCF   -49.19  30.0  3
 29D  Var_37    H22  CBB  CAX  CBT  -162.57  30.0  1
 29D  Var_38    H23  CBB  CAX  CBT   -47.03  30.0  1
 29D  Var_39    H24  CAX  CBT  OAH  -129.68  30.0  1
 29D  Var_40    H25  CAX  CBT  OAH   116.39  30.0  1
 29D  Var_41    H24  CAX  CBT  NBK    50.18  30.0  1
 29D  Var_42    H25  CAX  CBT  NBK   -63.76  30.0  1
 29D  Var_43    H31  CAW  CBA  CCE    50.57  30.0  3
 29D  Var_44    H32  CAW  CBA  CCE   -66.94  30.0  3
 29D  Var_45    H29  CBA  CAW  CBS    53.81  30.0  1
 29D  Var_46    H30  CBA  CAW  CBS   -63.75  30.0  1
 29D  Var_47    H31  CAW  CBS  OAG   145.59  30.0  3
 29D  Var_48    H32  CAW  CBS  OAG   -99.70  30.0  3
 29D  Var_49    H31  CAW  CBS  N     -35.26  30.0  3
 29D  Var_50    H32  CAW  CBS  N      79.46  30.0  3
 29D  Var_51    H38  CG   CB   CA     62.87  30.0  1
 29D  Var_52    H39  CG   CB   CA    -54.96  30.0  1
 29D  Var_53    H36  CB   CG   CD    -55.64  30.0  3
 29D  Var_54    H37  CB   CG   CD     61.32  30.0  3
 29D  Var_55    H38  CG   CD   OE2   117.59  30.0  3
 29D  Var_56    H39  CG   CD   OE2  -129.26  30.0  3
 29D  Var_57    H38  CG   CD   OE1   -61.84  30.0  3
 29D  Var_58    H39  CG   CD   OE1    51.31  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
 29D  chir_01  CCG  CBR  CBC  NBM  positiv
 29D  chir_02  CCF  NBL  CBB  CBQ  negativ
 29D  chir_03  CCE  NBK  CBA  CBP  negativ
 29D  chir_04  CA   N    C    CB   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
 29D  plan-1   N10  0.020
 29D  plan-1   CBX  0.020
 29D  plan-1   CAQ  0.020
 29D  plan-1   CAR  0.020
 29D  plan-1   CAS  0.020
 29D  plan-1   CAT  0.020
 29D  plan-1   CBY  0.020
 29D  plan-1   CBV  0.020
 29D  plan-1   H10  0.020
 29D  plan-1   H8   0.020
 29D  plan-1   H11  0.020
 29D  plan-1   H9   0.020
 29D  plan-2   O4   0.020
 29D  plan-2   C4   0.020
 29D  plan-2   C4A  0.020
 29D  plan-2   N3   0.020
 29D  plan-2   C8A  0.020
 29D  plan-2   N5   0.020
 29D  plan-2   C2   0.020
 29D  plan-2   N8   0.020
 29D  plan-2   N1   0.020
 29D  plan-2   C6   0.020
 29D  plan-2   N2   0.020
 29D  plan-2   C7   0.020
 29D  plan-2   C9   0.020
 29D  plan-2   H4   0.020
 29D  plan-2   H2   0.020
 29D  plan-2   H3   0.020
 29D  plan-2   H1   0.020
 29D  plan-3   CCG  0.020
 29D  plan-3   CBR  0.020
 29D  plan-3   OAO  0.020
 29D  plan-3   OAF  0.020
 29D  plan-3   H14  0.020
 29D  plan-4   CCF  0.020
 29D  plan-4   CBQ  0.020
 29D  plan-4   OAN  0.020
 29D  plan-4   OAE  0.020
 29D  plan-4   H21  0.020
 29D  plan-5   CCE  0.020
 29D  plan-5   CBP  0.020
 29D  plan-5   OAM  0.020
 29D  plan-5   OAD  0.020
 29D  plan-5   H28  0.020
 29D  plan-6   CA   0.020
 29D  plan-6   C    0.020
 29D  plan-6   O    0.020
 29D  plan-6   OXT  0.020
 29D  plan-6   H35  0.020
 29D  plan-7   CG   0.020
 29D  plan-7   CD   0.020
 29D  plan-7   OE2  0.020
 29D  plan-7   OE1  0.020
 29D  plan-7   H40  0.020
 29D  plan-8   CBY  0.020
 29D  plan-8   CBV  0.020
 29D  plan-8   OAJ  0.020
 29D  plan-8   NBM  0.020
 29D  plan-8   CCG  0.020
 29D  plan-8   H12  0.020
 29D  plan-9   CAY  0.020
 29D  plan-9   CBU  0.020
 29D  plan-9   OAI  0.020
 29D  plan-9   NBL  0.020
 29D  plan-9   CCF  0.020
 29D  plan-9   H19  0.020
 29D  plan-10  CAX  0.020
 29D  plan-10  CBT  0.020
 29D  plan-10  OAH  0.020
 29D  plan-10  NBK  0.020
 29D  plan-10  CCE  0.020
 29D  plan-10  H26  0.020
 29D  plan-11  CAW  0.020
 29D  plan-11  CBS  0.020
 29D  plan-11  OAG  0.020
 29D  plan-11  N    0.020
 29D  plan-11  CA   0.020
 29D  plan-11  H33  0.020
 29D  plan-12  C9   0.020
 29D  plan-12  N10  0.020
 29D  plan-12  CBX  0.020
 29D  plan-12  H7   0.020

