# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 17:56:29 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  94  59  .  2022-09-15  2022-09-16
;
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  -0.428  31.4131  47.8933  47.1147
 29D  C4   C  C      0   0.532  32.1231  48.8445  46.8705
 29D  C4A  C  CR6    0  -0.045  31.9104  50.2155  47.3386
 29D  N3   N  NH1    0  -0.714  33.2567  48.7194  46.0939
 29D  C8A  C  CR6    0   0.389  32.8335  51.2085  46.9714
 29D  N5   N  N      0  -0.371  30.8501  50.4691  48.0977
 29D  C2   C  C      0   0.696  34.1014  49.7509  45.7839
 29D  N8   N  N      0  -0.382  32.6455  52.4669  47.4006
 29D  N1   N  N      0  -0.502  33.9178  50.9737  46.1999
 29D  C6   C  CR6    0   0.157  30.6769  51.7021  48.5193
 29D  N2   N  NH2    0  -0.822  35.1584  49.4554  45.0284
 29D  C7   C  CR16   0  -0.081  31.5968  52.7013  48.1530
 29D  C9   C  CH2    0  -0.378  29.4999  51.9759  49.4273
 29D  N10  N  NH1    0  -0.693  29.0792  53.3445  49.4747
 29D  CBX  C  CR6    0   0.383  28.5155  54.0034  48.4208
 29D  CAQ  C  CR16   0  -0.330  28.1141  53.3464  47.2489
 29D  CAR  C  CR16   0  -0.337  28.3005  55.3895  48.4995
 29D  CAS  C  CR16   0  -0.295  27.5151  54.0475  46.2157
 29D  CAT  C  CR16   0  -0.263  27.7052  56.0714  47.4615
 29D  CBY  C  CR6    0  -0.062  27.2993  55.4229  46.2920
 29D  CBV  C  C      0   0.523  26.6537  56.2393  45.2232
 29D  OAJ  O  O      0  -0.515  26.3340  57.4082  45.4424
 29D  NBM  N  NH1    0  -0.690  26.4375  55.6491  44.0450
 29D  CCG  C  CH1    0  -0.225  25.8069  56.3314  42.9405
 29D  CBR  C  C      0   0.421  26.6167  57.5635  42.4402
 29D  OAO  O  O      0  -0.605  27.8519  57.5068  42.5716
 29D  CBC  C  CH2    0  -0.459  24.3106  56.6173  43.1676
 29D  CAY  C  CH2    0  -0.560  23.6100  55.7048  44.1795
 29D  CBU  C  C      0   0.514  23.9342  54.2240  44.1499
 29D  OAI  O  O      0  -0.509  24.0027  53.5699  45.1852
 29D  OAF  O  OC    -1  -0.599  25.9597  58.4642  41.8831
 29D  NBL  N  NH1    0  -0.618  24.0902  53.6814  42.9304
 29D  CCF  C  CH1    0  -0.210  24.5546  52.3311  42.6805
 29D  CBQ  C  C      0   0.452  26.0312  52.3737  42.1926
 29D  OAN  O  O      0  -0.566  26.3225  51.7594  41.1559
 29D  CBB  C  CH2    0  -0.424  23.5899  51.6131  41.7378
 29D  CAX  C  CH2    0  -0.596  23.7580  50.0974  41.6541
 29D  CBT  C  C      0   0.557  23.1340  49.3310  42.8014
 29D  OAH  O  O      0  -0.506  23.0518  49.7819  43.9390
 29D  OAE  O  OC    -1  -0.594  26.8267  53.0282  42.9095
 29D  NBK  N  NH1    0  -0.644  22.6761  48.1114  42.4803
 29D  CCE  C  CH1    0  -0.137  22.2161  47.1618  43.4702
 29D  CBP  C  C      0   0.402  23.3462  46.6945  44.4263
 29D  OAM  O  O      0  -0.599  24.4942  46.6346  43.9519
 29D  CBA  C  CH2    0  -0.472  21.6096  45.9708  42.7240
 29D  CAW  C  CH2    0  -0.561  20.8877  44.9714  43.6280
 29D  CBS  C  C      0   0.527  20.2094  43.9156  42.7823
 29D  OAG  O  O      0  -0.513  20.8379  42.9868  42.2863
 29D  OAD  O  OC    -1  -0.605  22.9810  46.3791  45.5762
 29D  N    N  NH1    0  -0.620  18.8908  44.0836  42.6043
 29D  CA   C  CH1    0  -0.187  18.1346  43.3262  41.6322
 29D  C    C  C      0   0.405  18.4776  43.6964  40.1630
 29D  O    O  O      0  -0.611  18.0520  42.8875  39.3136
 29D  CB   C  CH2    0  -0.439  16.6328  43.4724  41.8932
 29D  CG   C  CH2    0  -0.590  16.0724  44.8795  41.7267
 29D  CD   C  C      0   0.411  14.5386  44.9904  41.8723
 29D  OE2  O  O      0  -0.606  13.8647  43.9656  41.6434
 29D  OE1  O  OC    -1  -0.620  14.0967  46.1176  42.1763
 29D  OXT  O  OC    -1  -0.597  19.1068  44.7490  39.9548
 29D  H4   H  HNH1   0   0.431  33.4600  47.7910  45.7429
 29D  H2   H  HNH2   0   0.417  35.7731  50.1992  44.7450
 29D  H3   H  HNH2   0   0.421  35.3092  48.5431  44.6331
 29D  H1   H  HCR6   0   0.275  31.4608  53.7217  48.4938
 29D  H5   H  HCH2   0   0.264  28.6754  51.3191  49.1362
 29D  H6   H  HCH2   0   0.293  29.7674  51.6829  50.4445
 29D  H7   H  HNH1   0   0.394  29.4420  53.9080  50.2254
 29D  H10  H  HCR6   0   0.265  28.2549  52.2797  47.1344
 29D  H8   H  HCR6   0   0.255  28.6060  55.9263  49.3904
 29D  H11  H  HCR6   0   0.244  27.2116  53.4797  45.3448
 29D  H9   H  HCR6   0   0.245  27.5507  57.1379  47.5572
 29D  H12  H  HNH1   0   0.438  26.6857  54.6791  43.8642
 29D  H13  H  HCH1   0   0.238  25.8812  55.6114  42.1194
 29D  H15  H  HCH2   0   0.238  24.1694  57.6417  43.5100
 29D  H16  H  HCH2   0   0.221  23.8007  56.5665  42.2022
 29D  H17  H  HCH2   0   0.246  23.8198  56.0431  45.1940
 29D  H18  H  HCH2   0   0.265  22.5272  55.8097  44.0515
 29D  H19  H  HNH1   0   0.392  24.0171  54.2873  42.1281
 29D  H20  H  HCH1   0   0.254  24.5480  51.8202  43.6436
 29D  H22  H  HCH2   0   0.225  23.7011  52.0259  40.7324
 29D  H23  H  HCH2   0   0.225  22.5672  51.8410  42.0487
 29D  H24  H  HCH2   0   0.250  23.3394  49.7389  40.7107
 29D  H25  H  HCH2   0   0.269  24.8195  49.8408  41.6190
 29D  H26  H  HNH1   0   0.389  22.8369  47.7763  41.5435
 29D  H27  H  HCH1   0   0.218  21.4260  47.6310  44.0643
 29D  H29  H  HCH2   0   0.238  20.8970  46.3533  41.9863
 29D  H30  H  HCH2   0   0.233  22.3950  45.4570  42.1608
 29D  H31  H  HCH2   0   0.238  20.1633  45.5008  44.2517
 29D  H32  H  HCH2   0   0.255  21.5925  44.4812  44.2987
 29D  H33  H  HNH1   0   0.390  18.4830  44.9349  42.9554
 29D  H34  H  HCH1   0   0.228  18.3843  42.2706  41.7710
 29D  H36  H  HCH2   0   0.212  16.4159  43.1091  42.9029
 29D  H37  H  HCH2   0   0.219  16.1147  42.7977  41.2131
 29D  H38  H  HCH2   0   0.226  16.3302  45.2675  40.7337
 29D  H39  H  HCH2   0   0.204  16.5303  45.5768  42.4351

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    deloc     1.248  0.020  1.248
 29D  OE2  CD   deloc     1.248  0.020  1.248
 29D  OXT  C    deloc     1.244  0.020  1.244
 29D  C    CA   single    1.553  0.020  1.553
 29D  CD   OE1  deloc     1.248  0.020  1.248
 29D  CD   CG   single    1.545  0.020  1.545
 29D  CG   CB   single    1.524  0.020  1.524
 29D  OAO  CBR  deloc     1.243  0.020  1.243
 29D  CB   CA   single    1.531  0.020  1.531
 29D  CA   N    single    1.446  0.020  1.446
 29D  OAN  CBQ  deloc     1.240  0.020  1.240
 29D  CBR  CCG  single    1.557  0.020  1.557
 29D  CBR  OAF  deloc     1.246  0.020  1.246
 29D  CBB  CAX  single    1.527  0.020  1.527
 29D  CBB  CCF  single    1.528  0.020  1.528
 29D  OAG  CBS  double    1.226  0.020  1.226
 29D  CCG  CBC  single    1.540  0.020  1.540
 29D  CCG  NBM  single    1.443  0.020  1.443
 29D  N    CBS  single    1.341  0.020  1.341
 29D  CBC  CAY  single    1.532  0.020  1.532
 29D  CAX  CBT  single    1.514  0.020  1.514
 29D  CBS  CAW  single    1.513  0.020  1.513
 29D  NBL  CCF  single    1.450  0.020  1.450
 29D  NBL  CBU  single    1.344  0.020  1.344
 29D  CBQ  CCF  single    1.556  0.020  1.556
 29D  CBQ  OAE  deloc     1.255  0.020  1.255
 29D  CBA  CCE  single    1.531  0.020  1.531
 29D  CBA  CAW  single    1.529  0.020  1.529
 29D  NBK  CBT  single    1.342  0.020  1.342
 29D  NBK  CCE  single    1.447  0.020  1.447
 29D  CBT  OAH  double    1.226  0.020  1.226
 29D  CAY  CBU  single    1.516  0.020  1.516
 29D  NBM  CBV  single    1.335  0.020  1.335
 29D  CCE  CBP  single    1.552  0.020  1.552
 29D  CBU  OAI  double    1.227  0.020  1.227
 29D  CBV  OAJ  double    1.232  0.020  1.232
 29D  CBV  CBY  single    1.492  0.020  1.492
 29D  N2   C2   single    1.332  0.020  1.332
 29D  CBP  OAM  deloc     1.244  0.020  1.244
 29D  CBP  OAD  deloc     1.247  0.020  1.247
 29D  CAS  CBY  aromatic  1.394  0.020  1.394
 29D  CAS  CAQ  aromatic  1.385  0.020  1.385
 29D  CBY  CAT  aromatic  1.398  0.020  1.398
 29D  N1   C2   double    1.305  0.020  1.305
 29D  N1   C8A  single    1.351  0.020  1.351
 29D  C2   N3   single    1.369  0.020  1.369
 29D  CAQ  CBX  aromatic  1.402  0.020  1.402
 29D  N8   C8A  aromatic  1.343  0.020  1.343
 29D  N8   C7   aromatic  1.312  0.020  1.312
 29D  C8A  C4A  aromatic  1.405  0.020  1.405
 29D  N3   C4   single    1.380  0.020  1.380
 29D  CAT  CAR  aromatic  1.377  0.020  1.377
 29D  C7   C6   aromatic  1.407  0.020  1.407
 29D  C4A  C4   single    1.464  0.020  1.464
 29D  C4A  N5   aromatic  1.328  0.020  1.328
 29D  C4   O4   double    1.212  0.020  1.212
 29D  CBX  CAR  aromatic  1.405  0.020  1.405
 29D  CBX  N10  single    1.365  0.020  1.365
 29D  C6   N5   aromatic  1.315  0.020  1.315
 29D  C6   C9   single    1.512  0.020  1.512
 29D  N10  C9   single    1.433  0.020  1.433
 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  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  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  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  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

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  112.60  3.000
 29D  C4A  C4   O4   125.83  3.000
 29D  N3   C4   O4   121.57  3.000
 29D  N5   C4A  C8A  122.61  3.000
 29D  N5   C4A  C4   118.52  3.000
 29D  C8A  C4A  C4   118.87  3.000
 29D  H4   N3   C2   119.22  3.000
 29D  H4   N3   C4   116.30  3.000
 29D  C2   N3   C4   124.48  3.000
 29D  N1   C8A  N8   117.23  3.000
 29D  N8   C8A  C4A  119.14  3.000
 29D  N1   C8A  C4A  123.62  3.000
 29D  C6   N5   C4A  117.87  3.000
 29D  N2   C2   N1   120.02  3.000
 29D  N1   C2   N3   123.17  3.000
 29D  N2   C2   N3   116.80  3.000
 29D  C7   N8   C8A  117.56  3.000
 29D  C2   N1   C8A  117.25  3.000
 29D  C9   C6   C7   122.48  3.000
 29D  C9   C6   N5   117.72  3.000
 29D  C7   C6   N5   119.77  3.000
 29D  H3   N2   H2   117.94  3.000
 29D  H3   N2   C2   122.89  3.000
 29D  H2   N2   C2   118.73  3.000
 29D  H1   C7   C6   120.30  3.000
 29D  H1   C7   N8   116.66  3.000
 29D  C6   C7   N8   123.04  3.000
 29D  H6   C9   H5   105.75  3.000
 29D  H6   C9   N10  107.30  3.000
 29D  H5   C9   N10  111.18  3.000
 29D  H6   C9   C6   108.68  3.000
 29D  H5   C9   C6   108.57  3.000
 29D  N10  C9   C6   114.93  3.000
 29D  H7   N10  CBX  117.04  3.000
 29D  H7   N10  C9   116.99  3.000
 29D  CBX  N10  C9   123.84  3.000
 29D  CAR  CBX  CAQ  117.73  3.000
 29D  CAR  CBX  N10  119.75  3.000
 29D  CAQ  CBX  N10  122.51  3.000
 29D  H10  CAQ  CAS  118.45  3.000
 29D  H10  CAQ  CBX  120.87  3.000
 29D  CAS  CAQ  CBX  120.67  3.000
 29D  H8   CAR  CAT  119.74  3.000
 29D  H8   CAR  CBX  119.44  3.000
 29D  CAT  CAR  CBX  120.82  3.000
 29D  H11  CAS  CBY  121.18  3.000
 29D  H11  CAS  CAQ  117.11  3.000
 29D  CBY  CAS  CAQ  121.70  3.000
 29D  H9   CAT  CBY  119.34  3.000
 29D  H9   CAT  CAR  118.89  3.000
 29D  CBY  CAT  CAR  121.77  3.000
 29D  CBV  CBY  CAT  118.12  3.000
 29D  CAT  CBY  CAS  117.30  3.000
 29D  CBV  CBY  CAS  124.58  3.000
 29D  NBM  CBV  OAJ  122.31  3.000
 29D  OAJ  CBV  CBY  120.28  3.000
 29D  NBM  CBV  CBY  117.41  3.000
 29D  H12  NBM  CCG  114.92  3.000
 29D  H12  NBM  CBV  122.59  3.000
 29D  CCG  NBM  CBV  122.48  3.000
 29D  H13  CCG  CBC  107.37  3.000
 29D  H13  CCG  CBR  104.13  3.000
 29D  CBC  CCG  CBR  113.94  3.000
 29D  H13  CCG  NBM  103.50  3.000
 29D  CBC  CCG  NBM  113.54  3.000
 29D  CBR  CCG  NBM  113.13  3.000
 29D  OAF  CBR  OAO  127.14  3.000
 29D  OAF  CBR  CCG  116.19  3.000
 29D  OAO  CBR  CCG  116.53  3.000
 29D  H16  CBC  H15  105.13  3.000
 29D  H16  CBC  CAY  110.03  3.000
 29D  H15  CBC  CAY  107.05  3.000
 29D  H16  CBC  CCG  108.32  3.000
 29D  H15  CBC  CCG  110.29  3.000
 29D  CAY  CBC  CCG  115.53  3.000
 29D  H18  CAY  H17  105.62  3.000
 29D  H18  CAY  CBU  107.61  3.000
 29D  H17  CAY  CBU  106.27  3.000
 29D  H18  CAY  CBC  108.53  3.000
 29D  H17  CAY  CBC  110.00  3.000
 29D  CBU  CAY  CBC  118.10  3.000
 29D  NBL  CBU  OAI  122.97  3.000
 29D  OAI  CBU  CAY  121.09  3.000
 29D  NBL  CBU  CAY  115.91  3.000
 29D  H19  NBL  CCF  116.48  3.000
 29D  H19  NBL  CBU  118.11  3.000
 29D  CCF  NBL  CBU  124.73  3.000
 29D  H20  CCF  CBB  108.72  3.000
 29D  H20  CCF  CBQ  107.20  3.000
 29D  CBB  CCF  CBQ  114.75  3.000
 29D  H20  CCF  NBL  106.40  3.000
 29D  CBQ  CCF  NBL  109.43  3.000
 29D  CBB  CCF  NBL  109.98  3.000
 29D  OAE  CBQ  OAN  125.95  3.000
 29D  OAE  CBQ  CCF  115.90  3.000
 29D  OAN  CBQ  CCF  118.15  3.000
 29D  H23  CBB  H22  106.15  3.000
 29D  H23  CBB  CAX  108.99  3.000
 29D  H22  CBB  CAX  108.26  3.000
 29D  H23  CBB  CCF  108.50  3.000
 29D  H22  CBB  CCF  109.03  3.000
 29D  CAX  CBB  CCF  115.51  3.000
 29D  H25  CAX  H24  105.51  3.000
 29D  H25  CAX  CBT  107.81  3.000
 29D  H24  CAX  CBT  109.28  3.000
 29D  H25  CAX  CBB  109.98  3.000
 29D  H24  CAX  CBB  109.31  3.000
 29D  CBT  CAX  CBB  114.54  3.000
 29D  NBK  CBT  OAH  122.23  3.000
 29D  OAH  CBT  CAX  122.98  3.000
 29D  NBK  CBT  CAX  114.79  3.000
 29D  H26  NBK  CCE  117.94  3.000
 29D  H26  NBK  CBT  118.05  3.000
 29D  CCE  NBK  CBT  122.78  3.000
 29D  H27  CCE  CBA  108.19  3.000
 29D  H27  CCE  CBP  108.68  3.000
 29D  CBA  CCE  CBP  110.76  3.000
 29D  H27  CCE  NBK  108.64  3.000
 29D  CBP  CCE  NBK  112.80  3.000
 29D  CBA  CCE  NBK  107.65  3.000
 29D  OAD  CBP  OAM  127.58  3.000
 29D  OAD  CBP  CCE  115.52  3.000
 29D  OAM  CBP  CCE  116.84  3.000
 29D  H30  CBA  H29  106.52  3.000
 29D  H30  CBA  CAW  109.65  3.000
 29D  H29  CBA  CAW  108.64  3.000
 29D  H30  CBA  CCE  109.38  3.000
 29D  H29  CBA  CCE  108.33  3.000
 29D  CAW  CBA  CCE  114.05  3.000
 29D  H32  CAW  H31  107.19  3.000
 29D  H32  CAW  CBS  108.67  3.000
 29D  H31  CAW  CBS  111.09  3.000
 29D  H32  CAW  CBA  110.65  3.000
 29D  H31  CAW  CBA  109.50  3.000
 29D  CBS  CAW  CBA  109.71  3.000
 29D  N    CBS  OAG  123.04  3.000
 29D  N    CBS  CAW  115.31  3.000
 29D  OAG  CBS  CAW  121.65  3.000
 29D  H33  N    CA   117.74  3.000
 29D  H33  N    CBS  117.24  3.000
 29D  CA   N    CBS  122.54  3.000
 29D  H34  CA   CB   107.13  3.000
 29D  H34  CA   C    107.43  3.000
 29D  CB   CA   C    110.79  3.000
 29D  H34  CA   N    107.51  3.000
 29D  CB   CA   N    110.38  3.000
 29D  C    CA   N    113.30  3.000
 29D  OXT  C    O    127.38  3.000
 29D  OXT  C    CA   118.14  3.000
 29D  O    C    CA   114.46  3.000
 29D  H37  CB   H36  106.03  3.000
 29D  H37  CB   CG   109.20  3.000
 29D  H36  CB   CG   109.53  3.000
 29D  H37  CB   CA   107.51  3.000
 29D  H36  CB   CA   108.65  3.000
 29D  CG   CB   CA   115.48  3.000
 29D  H39  CG   H38  105.21  3.000
 29D  H39  CG   CD   107.99  3.000
 29D  H38  CG   CD   107.06  3.000
 29D  H39  CG   CB   111.33  3.000
 29D  H38  CG   CB   109.82  3.000
 29D  CD   CG   CB   114.91  3.000
 29D  OE1  CD   OE2  126.52  3.000
 29D  OE1  CD   CG   116.06  3.000
 29D  OE2  CD   CG   117.39  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  H11  CAS  CAQ  CBX   180.00   0.0  0
 29D  CONST_27  H9   CAT  CAR  CBX   180.00   0.0  0
 29D  CONST_28  H8   CAR  CBX  CAQ   180.00   0.0  0
 29D  CONST_29  H10  CAQ  CBX  CAR   180.00   0.0  0
 29D  CONST_30  H4   N3   C4   C4A   180.00   0.0  0
 29D  CONST_31  CAQ  CBX  N10  C9      0.00   0.0  0
 29D  CONST_32  CAR  CBX  N10  C9    180.00   0.0  0
 29D  CONST_33  H7   N10  CBX  CAQ   180.00   0.0  0
 29D  CONST_34  H2   N2   C2   N3    180.00   0.0  0
 29D  CONST_35  H3   N2   C2   N3      0.00   0.0  0
 29D  CONST_36  CCG  NBM  CBV  CBY   180.00   0.0  0
 29D  CONST_37  H12  NBM  CBV  CBY     0.00   0.0  0
 29D  CONST_38  CCG  NBM  CBV  OAJ     0.00   0.0  0
 29D  CONST_39  CCF  NBL  CBU  CAY   180.00   0.0  0
 29D  CONST_40  CCF  NBL  CBU  OAI     0.00   0.0  0
 29D  CONST_41  CCE  NBK  CBT  CAX   180.00   0.0  0
 29D  CONST_42  CCE  NBK  CBT  OAH     0.00   0.0  0
 29D  CONST_43  CA   N    CBS  CAW   180.00   0.0  0
 29D  CONST_44  CA   N    CBS  OAG     0.00   0.0  0
 29D  CONST_45  H19  NBL  CBU  CAY     0.00   0.0  0
 29D  CONST_46  H26  NBK  CBT  CAX     0.00   0.0  0
 29D  CONST_47  H33  N    CBS  CAW     0.00   0.0  0
 29D  Var_01    N10  C9   C6   N5   -158.98  30.0  2
 29D  Var_02    CBX  N10  C9   C6     67.39  30.0  2
 29D  Var_03    NBM  CBV  CBY  CAS    -9.71  30.0  2
 29D  Var_04    CBU  CAY  CBC  CCG   -41.64  30.0  3
 29D  Var_05    NBL  CBU  CAY  CBC   -38.88  30.0  3
 29D  Var_06    CBT  CAX  CBB  CCF    79.59  30.0  3
 29D  Var_07    NBK  CBT  CAX  CBB   148.41  30.0  3
 29D  Var_08    CBS  CAW  CBA  CCE   174.28  30.0  3
 29D  Var_09    OAG  CBS  CAW  CBA    78.27  30.0  1
 29D  Var_10    CD   CG   CB   CA    174.92  30.0  1
 29D  Var_11    OE2  CD   CG   CB    -24.36  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
 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   CCG  0.020
 29D  plan-2   CBR  0.020
 29D  plan-2   OAO  0.020
 29D  plan-2   OAF  0.020
 29D  plan-3   CCF  0.020
 29D  plan-3   CBQ  0.020
 29D  plan-3   OAN  0.020
 29D  plan-3   OAE  0.020
 29D  plan-4   CCE  0.020
 29D  plan-4   CBP  0.020
 29D  plan-4   OAM  0.020
 29D  plan-4   OAD  0.020
 29D  plan-5   CA   0.020
 29D  plan-5   C    0.020
 29D  plan-5   O    0.020
 29D  plan-5   OXT  0.020
 29D  plan-6   CG   0.020
 29D  plan-6   CD   0.020
 29D  plan-6   OE2  0.020
 29D  plan-6   OE1  0.020
 29D  plan-7   O4   0.020
 29D  plan-7   C4   0.020
 29D  plan-7   C4A  0.020
 29D  plan-7   N3   0.020
 29D  plan-7   C8A  0.020
 29D  plan-7   N5   0.020
 29D  plan-7   C2   0.020
 29D  plan-7   N8   0.020
 29D  plan-7   N1   0.020
 29D  plan-7   C6   0.020
 29D  plan-7   N2   0.020
 29D  plan-7   C7   0.020
 29D  plan-7   C9   0.020
 29D  plan-7   H4   0.020
 29D  plan-7   H2   0.020
 29D  plan-7   H3   0.020
 29D  plan-7   H1   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

