# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 04:07:42 2022
#   Inital geometry file: a 211 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-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)=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
 29C  29C  'N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoyl)-L-gamma-glutamyl-L-gamma-glutamyl-L-glutamic acid'  ligand  79  50  .  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_29C
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
 29C  O4   O  O      0  -0.429  34.5940  51.0472  46.7352
 29C  C4   C  CR6    0   0.533  34.2989  52.2196  46.6492
 29C  C4A  C  CR66   0  -0.047  33.2141  52.8830  47.3720
 29C  N3   N  NR16   0  -0.715  34.9901  53.0816  45.8218
 29C  C8A  C  CR66   0   0.392  32.9982  54.2544  47.1656
 29C  N5   N  N      0  -0.369  32.4635  52.1553  48.1943
 29C  C2   C  CR6    0   0.696  34.7069  54.4136  45.6829
 29C  N8   N  N      0  -0.381  32.0006  54.8689  47.8258
 29C  N1   N  N      0  -0.502  33.7406  55.0090  46.3276
 29C  C6   C  CR6    0   0.161  31.4882  52.7610  48.8307
 29C  N2   N  NH2    0  -0.820  35.4795  55.1135  44.8532
 29C  C7   C  CR16   0  -0.076  31.2700  54.1380  48.6307
 29C  C9   C  CH2    0  -0.394  30.6220  51.9578  49.7710
 29C  N10  N  NH1    0  -0.688  29.2161  52.2250  49.6393
 29C  CBP  C  CR6    0   0.382  28.5119  51.9841  48.4943
 29C  CAN  C  CR16   0  -0.323  29.0249  51.2032  47.4474
 29C  CAO  C  CR16   0  -0.336  27.2138  52.5012  48.3539
 29C  CAP  C  CR16   0  -0.263  28.2606  50.9506  46.3230
 29C  CAQ  C  CR16   0  -0.282  26.4733  52.2562  47.2166
 29C  CBQ  C  CR6    0  -0.069  26.9821  51.4806  46.1715
 29C  CBN  C  C      0   0.517  26.2108  51.1682  44.9364
 29C  OAH  O  O      0  -0.503  26.4562  50.1628  44.2746
 29C  NBG  N  NH1    0  -0.643  25.2502  52.0491  44.6139
 29C  CBX  C  CH1    0  -0.221  24.4160  51.9792  43.4365
 29C  CBK  C  C      0   0.423  24.2712  53.3947  42.8156
 29C  OAE  O  O      0  -0.596  23.7960  53.4301  41.6677
 29C  CAX  C  CH2    0  -0.407  23.0225  51.4330  43.7687
 29C  CAU  C  CH2    0  -0.574  23.0372  50.0201  44.3408
 29C  CBM  C  C      0   0.555  21.6588  49.5688  44.7738
 29C  OAG  O  O      0  -0.512  20.9420  50.2746  45.4758
 29C  OAL  O  OC    -1  -0.592  24.6106  54.3588  43.5301
 29C  NBF  N  NH1    0  -0.644  21.2749  48.3589  44.3467
 29C  CBW  C  CH1    0  -0.130  20.0336  47.7473  44.7725
 29C  CBJ  C  C      0   0.400  20.0009  47.4744  46.3008
 29C  OAK  O  O      0  -0.601  21.0709  47.1150  46.8234
 29C  CAW  C  CH2    0  -0.473  19.8568  46.4436  43.9945
 29C  CAT  C  CH2    0  -0.564  18.5071  45.7688  44.2367
 29C  CBL  C  C      0   0.533  18.3730  44.5541  43.3444
 29C  OAF  O  O      0  -0.515  19.0601  43.5539  43.5252
 29C  OAD  O  OC    -1  -0.605  18.8881  47.5967  46.8489
 29C  N    N  NH1    0  -0.617  17.4674  44.6571  42.3610
 29C  CA   C  CH1    0  -0.202  17.3885  43.7153  41.2666
 29C  C    C  C      0   0.407  18.5393  43.8957  40.2367
 29C  O    O  O      0  -0.611  18.6052  43.0016  39.3697
 29C  CB   C  CH2    0  -0.425  16.0177  43.7947  40.5880
 29C  CG   C  CH2    0  -0.595  15.7414  45.0902  39.8378
 29C  CD   C  C      0   0.413  14.3702  45.1643  39.1308
 29C  OE2  O  O      0  -0.604  13.7461  44.0977  38.9628
 29C  OE1  O  OC    -1  -0.622  14.0119  46.3009  38.7587
 29C  OXT  O  OC    -1  -0.596  19.2668  44.8984  40.3472
 29C  H4   H  HNR6   0   0.431  35.7571  52.6796  45.2950
 29C  H2   H  HNH2   0   0.417  35.2545  56.0799  44.6888
 29C  H3   H  HNH2   0   0.421  36.1783  54.6897  44.2669
 29C  H1   H  HCR6   0   0.276  30.4656  54.6428  49.1562
 29C  H5   H  HCH2   0   0.266  30.8403  50.8973  49.6218
 29C  H6   H  HCH2   0   0.291  30.8970  52.1832  50.8028
 29C  H7   H  HNH1   0   0.394  28.8218  52.8938  50.2794
 29C  H10  H  HCR6   0   0.264  30.0190  50.7808  47.5047
 29C  H8   H  HCR6   0   0.259  26.7879  53.0967  49.1531
 29C  H11  H  HCR6   0   0.250  28.6800  50.3348  45.5378
 29C  H9   H  HCR6   0   0.251  25.4705  52.6626  47.1663
 29C  H12  H  HNH1   0   0.382  25.2499  52.9620  45.0466
 29C  H13  H  HCH1   0   0.232  24.8918  51.3204  42.7065
 29C  H15  H  HCH2   0   0.222  22.5421  52.1094  44.4803
 29C  H16  H  HCH2   0   0.231  22.4203  51.4507  42.8580
 29C  H17  H  HCH2   0   0.241  23.4724  49.3262  43.6181
 29C  H18  H  HCH2   0   0.258  23.6725  49.9864  45.2304
 29C  H19  H  HNH1   0   0.390  21.9305  47.8044  43.8198
 29C  H20  H  HCH1   0   0.217  19.2069  48.4169  44.5157
 29C  H22  H  HCH2   0   0.237  19.9569  46.6542  42.9247
 29C  H23  H  HCH2   0   0.231  20.6642  45.7532  44.2549
 29C  H24  H  HCH2   0   0.238  17.7015  46.4850  44.0584
 29C  H25  H  HCH2   0   0.256  18.4231  45.4460  45.2748
 29C  H26  H  HNH1   0   0.388  17.0394  45.5590  42.2277
 29C  H27  H  HCH1   0   0.232  17.4798  42.7127  41.6927
 29C  H29  H  HCH2   0   0.210  15.2442  43.6322  41.3446
 29C  H30  H  HCH2   0   0.216  15.9414  42.9564  39.8963
 29C  H31  H  HCH2   0   0.225  16.5093  45.2415  39.0700
 29C  H32  H  HCH2   0   0.206  15.8247  45.9594  40.4982

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
 29C  O    C    deloc     1.247  0.020  1.247
 29C  OE2  CD   deloc     1.247  0.020  1.247
 29C  OAE  CBK  deloc     1.243  0.020  1.243
 29C  OXT  C    deloc     1.244  0.020  1.244
 29C  C    CA   single    1.555  0.020  1.555
 29C  CD   OE1  deloc     1.249  0.020  1.249
 29C  CD   CG   single    1.545  0.020  1.545
 29C  CG   CB   single    1.522  0.020  1.522
 29C  CB   CA   single    1.532  0.020  1.532
 29C  CBK  OAL  deloc     1.247  0.020  1.247
 29C  CBK  CBX  single    1.553  0.020  1.553
 29C  CA   N    single    1.446  0.020  1.446
 29C  CBX  CAX  single    1.533  0.020  1.533
 29C  CBX  NBG  single    1.445  0.020  1.445
 29C  OAF  CBL  double    1.227  0.020  1.227
 29C  CAX  CAU  single    1.524  0.020  1.524
 29C  N    CBL  single    1.341  0.020  1.341
 29C  CBL  CAT  single    1.513  0.020  1.513
 29C  CAU  CBM  single    1.514  0.020  1.514
 29C  CAW  CBW  single    1.529  0.020  1.529
 29C  CAW  CAT  single    1.528  0.020  1.528
 29C  NBG  CBN  single    1.343  0.020  1.343
 29C  NBF  CBM  single    1.339  0.020  1.339
 29C  NBF  CBW  single    1.448  0.020  1.448
 29C  CBM  OAG  double    1.227  0.020  1.227
 29C  OAH  CBN  double    1.228  0.020  1.228
 29C  CBW  CBJ  single    1.553  0.020  1.553
 29C  CBN  CBQ  single    1.489  0.020  1.489
 29C  CBJ  OAK  deloc     1.244  0.020  1.244
 29C  CBJ  OAD  deloc     1.246  0.020  1.246
 29C  CBQ  CAP  aromatic  1.392  0.020  1.392
 29C  CBQ  CAQ  aromatic  1.397  0.020  1.397
 29C  N2   C2   single    1.332  0.020  1.332
 29C  CAP  CAN  aromatic  1.383  0.020  1.383
 29C  CAQ  CAO  aromatic  1.379  0.020  1.379
 29C  N1   C2   double    1.305  0.020  1.305
 29C  N1   C8A  single    1.350  0.020  1.350
 29C  C2   N3   single    1.369  0.020  1.369
 29C  N8   C8A  aromatic  1.345  0.020  1.345
 29C  N8   C7   aromatic  1.310  0.020  1.310
 29C  C8A  C4A  aromatic  1.403  0.020  1.403
 29C  CAN  CBP  aromatic  1.403  0.020  1.403
 29C  N3   C4   single    1.380  0.020  1.380
 29C  CAO  CBP  aromatic  1.404  0.020  1.404
 29C  C7   C6   aromatic  1.408  0.020  1.408
 29C  CBP  N10  single    1.366  0.020  1.366
 29C  C4A  C4   single    1.463  0.020  1.463
 29C  C4A  N5   aromatic  1.330  0.020  1.330
 29C  C4   O4   double    1.212  0.020  1.212
 29C  C6   N5   aromatic  1.313  0.020  1.313
 29C  C6   C9   single    1.510  0.020  1.510
 29C  N10  C9   single    1.437  0.020  1.437
 29C  C7   H1   single    0.930  0.020  1.080
 29C  N2   H2   single    0.860  0.020  1.020
 29C  N2   H3   single    0.860  0.020  1.020
 29C  N3   H4   single    0.860  0.020  1.020
 29C  C9   H5   single    0.970  0.020  1.090
 29C  C9   H6   single    0.970  0.020  1.090
 29C  N10  H7   single    0.890  0.020  1.040
 29C  CAO  H8   single    0.930  0.020  1.080
 29C  CAQ  H9   single    0.930  0.020  1.080
 29C  CAN  H10  single    0.930  0.020  1.080
 29C  CAP  H11  single    0.930  0.020  1.080
 29C  NBG  H12  single    0.860  0.020  1.020
 29C  CBX  H13  single    0.970  0.020  1.090
 29C  CAX  H15  single    0.970  0.020  1.090
 29C  CAX  H16  single    0.970  0.020  1.090
 29C  CAU  H17  single    0.970  0.020  1.090
 29C  CAU  H18  single    0.970  0.020  1.090
 29C  NBF  H19  single    0.860  0.020  1.020
 29C  CBW  H20  single    0.970  0.020  1.090
 29C  CAW  H22  single    0.970  0.020  1.090
 29C  CAW  H23  single    0.970  0.020  1.090
 29C  CAT  H24  single    0.970  0.020  1.090
 29C  CAT  H25  single    0.970  0.020  1.090
 29C  N    H26  single    0.890  0.020  1.040
 29C  CA   H27  single    0.970  0.020  1.090
 29C  CB   H29  single    0.970  0.020  1.090
 29C  CB   H30  single    0.970  0.020  1.090
 29C  CG   H31  single    0.970  0.020  1.090
 29C  CG   H32  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
 29C  N3   C4   C4A  112.60  3.000
 29C  C4A  C4   O4   125.75  3.000
 29C  N3   C4   O4   121.65  3.000
 29C  N5   C4A  C8A  122.59  3.000
 29C  N5   C4A  C4   118.42  3.000
 29C  C8A  C4A  C4   118.99  3.000
 29C  H4   N3   C2   119.33  3.000
 29C  H4   N3   C4   116.28  3.000
 29C  C2   N3   C4   124.39  3.000
 29C  N1   C8A  N8   117.20  3.000
 29C  N8   C8A  C4A  119.24  3.000
 29C  N1   C8A  C4A  123.56  3.000
 29C  C6   N5   C4A  117.81  3.000
 29C  N2   C2   N1   119.82  3.000
 29C  N1   C2   N3   123.16  3.000
 29C  N2   C2   N3   117.02  3.000
 29C  C7   N8   C8A  117.41  3.000
 29C  C2   N1   C8A  117.30  3.000
 29C  C9   C6   C7   121.31  3.000
 29C  C9   C6   N5   118.86  3.000
 29C  C7   C6   N5   119.83  3.000
 29C  H3   N2   H2   117.71  3.000
 29C  H3   N2   C2   123.00  3.000
 29C  H2   N2   C2   118.47  3.000
 29C  H1   C7   C6   120.05  3.000
 29C  H1   C7   N8   116.83  3.000
 29C  C6   C7   N8   123.12  3.000
 29C  H6   C9   H5   106.21  3.000
 29C  H6   C9   N10  107.14  3.000
 29C  H5   C9   N10  111.31  3.000
 29C  H6   C9   C6   109.53  3.000
 29C  H5   C9   C6   108.46  3.000
 29C  N10  C9   C6   113.90  3.000
 29C  H7   N10  CBP  116.65  3.000
 29C  H7   N10  C9   116.66  3.000
 29C  CBP  N10  C9   123.26  3.000
 29C  CAO  CBP  CAN  117.92  3.000
 29C  CAO  CBP  N10  119.71  3.000
 29C  CAN  CBP  N10  122.36  3.000
 29C  H10  CAN  CAP  118.66  3.000
 29C  H10  CAN  CBP  120.92  3.000
 29C  CAP  CAN  CBP  120.42  3.000
 29C  H8   CAO  CAQ  119.65  3.000
 29C  H8   CAO  CBP  119.46  3.000
 29C  CAQ  CAO  CBP  120.89  3.000
 29C  H11  CAP  CBQ  119.56  3.000
 29C  H11  CAP  CAN  118.66  3.000
 29C  CBQ  CAP  CAN  121.77  3.000
 29C  H9   CAQ  CBQ  120.70  3.000
 29C  H9   CAQ  CAO  117.96  3.000
 29C  CBQ  CAQ  CAO  121.32  3.000
 29C  CBN  CBQ  CAQ  123.23  3.000
 29C  CAQ  CBQ  CAP  117.66  3.000
 29C  CBN  CBQ  CAP  119.08  3.000
 29C  NBG  CBN  OAH  123.40  3.000
 29C  OAH  CBN  CBQ  121.00  3.000
 29C  NBG  CBN  CBQ  115.60  3.000
 29C  H12  NBG  CBX  113.12  3.000
 29C  H12  NBG  CBN  119.35  3.000
 29C  CBX  NBG  CBN  125.25  3.000
 29C  H13  CBX  CAX  109.02  3.000
 29C  H13  CBX  CBK  108.86  3.000
 29C  CAX  CBX  CBK  109.07  3.000
 29C  H13  CBX  NBG  108.80  3.000
 29C  CAX  CBX  NBG  111.44  3.000
 29C  CBK  CBX  NBG  109.61  3.000
 29C  OAL  CBK  OAE  127.68  3.000
 29C  OAL  CBK  CBX  116.77  3.000
 29C  OAE  CBK  CBX  115.53  3.000
 29C  H16  CAX  H15  106.89  3.000
 29C  H16  CAX  CAU  109.47  3.000
 29C  H15  CAX  CAU  109.48  3.000
 29C  H16  CAX  CBX  108.35  3.000
 29C  H15  CAX  CBX  108.67  3.000
 29C  CAU  CAX  CBX  113.75  3.000
 29C  H18  CAU  H17  106.68  3.000
 29C  H18  CAU  CBM  106.68  3.000
 29C  H17  CAU  CBM  111.26  3.000
 29C  H18  CAU  CAX  109.84  3.000
 29C  H17  CAU  CAX  110.15  3.000
 29C  CBM  CAU  CAX  112.02  3.000
 29C  NBF  CBM  OAG  122.33  3.000
 29C  OAG  CBM  CAU  121.62  3.000
 29C  NBF  CBM  CAU  116.05  3.000
 29C  H19  NBF  CBW  118.63  3.000
 29C  H19  NBF  CBM  118.52  3.000
 29C  CBW  NBF  CBM  122.25  3.000
 29C  H20  CBW  CAW  108.36  3.000
 29C  H20  CBW  CBJ  108.82  3.000
 29C  CAW  CBW  CBJ  110.40  3.000
 29C  H20  CBW  NBF  108.67  3.000
 29C  CBJ  CBW  NBF  112.45  3.000
 29C  CAW  CBW  NBF  108.05  3.000
 29C  OAD  CBJ  OAK  127.70  3.000
 29C  OAD  CBJ  CBW  115.75  3.000
 29C  OAK  CBJ  CBW  116.49  3.000
 29C  H23  CAW  H22  106.65  3.000
 29C  H23  CAW  CAT  109.60  3.000
 29C  H22  CAW  CAT  108.69  3.000
 29C  H23  CAW  CBW  109.37  3.000
 29C  H22  CAW  CBW  108.83  3.000
 29C  CAT  CAW  CBW  113.46  3.000
 29C  H25  CAT  H24  107.02  3.000
 29C  H25  CAT  CBL  108.47  3.000
 29C  H24  CAT  CBL  111.39  3.000
 29C  H25  CAT  CAW  110.46  3.000
 29C  H24  CAT  CAW  109.63  3.000
 29C  CBL  CAT  CAW  109.83  3.000
 29C  N    CBL  OAF  123.30  3.000
 29C  N    CBL  CAT  115.51  3.000
 29C  OAF  CBL  CAT  121.19  3.000
 29C  H26  N    CA   117.38  3.000
 29C  H26  N    CBL  116.93  3.000
 29C  CA   N    CBL  122.81  3.000
 29C  H27  CA   CB   107.16  3.000
 29C  H27  CA   C    107.62  3.000
 29C  CB   CA   C    111.28  3.000
 29C  H27  CA   N    107.32  3.000
 29C  CB   CA   N    110.51  3.000
 29C  C    CA   N    112.66  3.000
 29C  OXT  C    O    127.50  3.000
 29C  OXT  C    CA   117.88  3.000
 29C  O    C    CA   114.61  3.000
 29C  H30  CB   H29  105.97  3.000
 29C  H30  CB   CG   109.22  3.000
 29C  H29  CB   CG   109.81  3.000
 29C  H30  CB   CA   107.70  3.000
 29C  H29  CB   CA   108.58  3.000
 29C  CG   CB   CA   115.15  3.000
 29C  H32  CG   H31  105.04  3.000
 29C  H32  CG   CD   107.79  3.000
 29C  H31  CG   CD   107.14  3.000
 29C  H32  CG   CB   111.38  3.000
 29C  H31  CG   CB   109.60  3.000
 29C  CD   CG   CB   115.31  3.000
 29C  OE1  CD   OE2  126.50  3.000
 29C  OE1  CD   CG   115.78  3.000
 29C  OE2  CD   CG   117.70  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
 29C  CONST_01  C7   N8   C8A  C4A     0.00   0.0  0
 29C  CONST_02  C7   C6   N5   C4A     0.00   0.0  0
 29C  CONST_03  C6   C7   N8   C8A     0.00   0.0  0
 29C  CONST_04  C6   N5   C4A  C8A     0.00   0.0  0
 29C  CONST_05  N8   C8A  C4A  N5      0.00   0.0  0
 29C  CONST_06  N8   C7   C6   N5      0.00   0.0  0
 29C  CONST_07  CBQ  CAP  CAN  CBP     0.00   0.0  0
 29C  CONST_08  CBQ  CAQ  CAO  CBP     0.00   0.0  0
 29C  CONST_09  CAQ  CBQ  CAP  CAN     0.00   0.0  0
 29C  CONST_10  CAQ  CAO  CBP  CAN     0.00   0.0  0
 29C  CONST_11  CAP  CBQ  CAQ  CAO     0.00   0.0  0
 29C  CONST_12  CAP  CAN  CBP  CAO     0.00   0.0  0
 29C  CONST_13  N1   C2   N3   C4      0.00   0.0  0
 29C  CONST_14  C2   N3   C4   C4A     0.00   0.0  0
 29C  CONST_15  C8A  N1   C2   N3      0.00   0.0  0
 29C  CONST_16  C9   C6   N5   C4A   180.00   0.0  0
 29C  CONST_17  C9   C6   C7   N8    180.00   0.0  0
 29C  CONST_18  CAP  CAN  CBP  N10   180.00   0.0  0
 29C  CONST_19  CAQ  CAO  CBP  N10   180.00   0.0  0
 29C  CONST_20  CBN  CBQ  CAP  CAN   180.00   0.0  0
 29C  CONST_21  CBN  CBQ  CAQ  CAO   180.00   0.0  0
 29C  CONST_22  C2   N3   C4   O4    180.00   0.0  0
 29C  CONST_23  N2   C2   N3   C4    180.00   0.0  0
 29C  CONST_24  N2   C2   N1   C8A   180.00   0.0  0
 29C  CONST_25  H1   C7   N8   C8A   180.00   0.0  0
 29C  CONST_26  H11  CAP  CAN  CBP   180.00   0.0  0
 29C  CONST_27  H9   CAQ  CAO  CBP   180.00   0.0  0
 29C  CONST_28  H8   CAO  CBP  CAN   180.00   0.0  0
 29C  CONST_29  H10  CAN  CBP  CAO   180.00   0.0  0
 29C  CONST_30  H4   N3   C4   C4A   180.00   0.0  0
 29C  CONST_31  CAN  CBP  N10  C9      0.00   0.0  0
 29C  CONST_32  CAO  CBP  N10  C9    180.00   0.0  0
 29C  CONST_33  H7   N10  CBP  CAN   180.00   0.0  0
 29C  CONST_34  H2   N2   C2   N3    180.00   0.0  0
 29C  CONST_35  H3   N2   C2   N3      0.00   0.0  0
 29C  CONST_36  CBX  NBG  CBN  CBQ   180.00   0.0  0
 29C  CONST_38  CBX  NBG  CBN  OAH     0.00   0.0  0
 29C  CONST_39  CBW  NBF  CBM  CAU   180.00   0.0  0
 29C  CONST_40  CBW  NBF  CBM  OAG     0.00   0.0  0
 29C  CONST_41  CA   N    CBL  CAT   180.00   0.0  0
 29C  CONST_42  CA   N    CBL  OAF     0.00   0.0  0
 29C  CONST_43  H19  NBF  CBM  CAU     0.00   0.0  0
 29C  CONST_44  H26  N    CBL  CAT     0.00   0.0  0
 29C  Var_01    N10  C9   C6   N5   -135.66  30.0  2
 29C  Var_02    CBP  N10  C9   C6     62.35  30.0  1
 29C  Var_03    NBG  CBN  CBQ  CAP  -156.52  30.0  2
 29C  Var_04    CBM  CAU  CAX  CBX   174.69  30.0  3
 29C  Var_05    NBF  CBM  CAU  CAX   131.34  30.0  3
 29C  Var_06    CBL  CAT  CAW  CBW   175.32  30.0  3
 29C  Var_07    OAF  CBL  CAT  CAW    69.10  30.0  1
 29C  Var_08    CD   CG   CB   CA    178.95  30.0  1
 29C  Var_09    OE2  CD   CG   CB    -16.00  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
 29C  chir_01  CBX  CBK  CAX  NBG  positiv
 29C  chir_02  CBW  NBF  CAW  CBJ  negativ
 29C  chir_03  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
 29C  plan-1   N10  0.020
 29C  plan-1   CBP  0.020
 29C  plan-1   CAN  0.020
 29C  plan-1   CAO  0.020
 29C  plan-1   CAP  0.020
 29C  plan-1   CAQ  0.020
 29C  plan-1   CBQ  0.020
 29C  plan-1   CBN  0.020
 29C  plan-1   H10  0.020
 29C  plan-1   H8   0.020
 29C  plan-1   H11  0.020
 29C  plan-1   H9   0.020
 29C  plan-2   CBX  0.020
 29C  plan-2   CBK  0.020
 29C  plan-2   OAE  0.020
 29C  plan-2   OAL  0.020
 29C  plan-3   CBW  0.020
 29C  plan-3   CBJ  0.020
 29C  plan-3   OAK  0.020
 29C  plan-3   OAD  0.020
 29C  plan-4   CA   0.020
 29C  plan-4   C    0.020
 29C  plan-4   O    0.020
 29C  plan-4   OXT  0.020
 29C  plan-5   CG   0.020
 29C  plan-5   CD   0.020
 29C  plan-5   OE2  0.020
 29C  plan-5   OE1  0.020
 29C  plan-6   O4   0.020
 29C  plan-6   C4   0.020
 29C  plan-6   C4A  0.020
 29C  plan-6   N3   0.020
 29C  plan-6   C8A  0.020
 29C  plan-6   N5   0.020
 29C  plan-6   C2   0.020
 29C  plan-6   N8   0.020
 29C  plan-6   N1   0.020
 29C  plan-6   C6   0.020
 29C  plan-6   N2   0.020
 29C  plan-6   C7   0.020
 29C  plan-6   C9   0.020
 29C  plan-6   H4   0.020
 29C  plan-6   H2   0.020
 29C  plan-6   H3   0.020
 29C  plan-6   H1   0.020
 29C  plan-7   CBQ  0.020
 29C  plan-7   CBN  0.020
 29C  plan-7   OAH  0.020
 29C  plan-7   NBG  0.020
 29C  plan-7   CBX  0.020
 29C  plan-7   H12  0.020
 29C  plan-8   CAU  0.020
 29C  plan-8   CBM  0.020
 29C  plan-8   OAG  0.020
 29C  plan-8   NBF  0.020
 29C  plan-8   CBW  0.020
 29C  plan-8   H19  0.020
 29C  plan-9   CAT  0.020
 29C  plan-9   CBL  0.020
 29C  plan-9   OAF  0.020
 29C  plan-9   N    0.020
 29C  plan-9   CA   0.020
 29C  plan-9   H26  0.020
 29C  plan-10  C9   0.020
 29C  plan-10  N10  0.020
 29C  plan-10  CBP  0.020
 29C  plan-10  H7   0.020

