# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 21:01:24 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: benzyl [(1S)-1-{[(1S,2S)-3-{[3-(6-amino-9H-purin-9-yl)propyl]amino}-1-ethyl-2-hydroxy-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)[C@H](O)C(=O)NCCCn2cnc3c(N)ncnc23
#
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
 GRD  GRD  'benzyl [(1S)-1-{[(1S,2S)-3-{[3-(6-amino-9H-purin-9-yl)propyl]amino}-1-ethyl-2-hydroxy-3-oxopropyl]carbamoyl}-3-methylbutyl]carbamate (non-preferred name)'  ligand  78  40  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GRD
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
 GRD  C4    C  CR56  0   0.481   6.5864  -1.7223  -0.4037
 GRD  C5    C  CR56  0  -0.003   7.0834  -2.7621   0.3683
 GRD  C6    C  CR6   0   0.453   7.0015  -4.0489  -0.1950
 GRD  C8    C  CR15  0   0.108   7.3696  -1.0084   1.5009
 GRD  N1    N  N     0  -0.475   6.4555  -4.1682  -1.4102
 GRD  N3    N  N     0  -0.457   6.0419  -1.8246  -1.6156
 GRD  CAN   C  CR16  0  -0.242  -8.4229  -4.2690   1.0042
 GRD  CAL   C  CR16  0  -0.261  -8.0679  -5.1934   0.0304
 GRD  CAU   C  CH2   0  -0.258   4.5135   2.4039  -0.1852
 GRD  CBM   C  CR6   0   0.076  -7.4707  -2.4913  -0.3228
 GRD  CAQ   C  CR16  0  -0.292  -8.1236  -2.9249   0.8271
 GRD  CAS   C  CH2   0  -0.439   0.3684   1.7239  -2.2864
 GRD  CAT   C  CH2   0  -0.473   4.8948   0.9732   0.1639
 GRD  N7    N  N     0  -0.455   7.5710  -2.2934   1.5601
 GRD  N9    N  NR5   0  -0.498   6.7835  -0.5976   0.3393
 GRD  C2    C  CR16  0   0.038   6.0183  -3.0770  -2.0352
 GRD  N6    N  NH2   0  -0.818   7.4355  -5.1418   0.4358
 GRD  CBK   C  C     0   0.502   2.3367   3.4026  -0.7532
 GRD  N1C   N  NH1   0  -0.631   3.0930   2.6075   0.0070
 GRD  CAV   C  CH2   0  -0.306   6.3901   0.7507  -0.0129
 GRD  CBU   C  CH1   0  -0.063   0.8469   3.4127  -0.4147
 GRD  OAJ   O  OH1   0  -0.664   0.2197   4.4878  -1.0483
 GRD  CBS   C  CH1   0  -0.108   0.1958   2.0705  -0.8076
 GRD  N1E   N  NH1   0  -0.630  -1.2049   2.1321  -0.4499
 GRD  CBJ   C  C     0   0.561  -1.8177   1.2905   0.3920
 GRD  CBR   C  CH1   0  -0.208  -3.2872   1.5973   0.6606
 GRD  CAY   C  CH2   0  -0.403  -3.4628   2.1235   2.0894
 GRD  CBP   C  CH1   0  -0.256  -2.7080   3.4112   2.4229
 GRD  CAB   C  CH3   0  -0.657  -3.1516   4.5833   1.5521
 GRD  CAC   C  CH3   0  -0.649  -2.9050   3.7456   3.8986
 GRD  N1D   N  NH1   0  -0.661  -4.0301   0.3745   0.4568
 GRD  CBI   C  C     0   0.762  -5.2903   0.3653  -0.0148
 GRD  OBF   O  O2    0  -0.480  -5.7940  -0.8734   0.0096
 GRD  CAW   C  CH2   0  -0.239  -7.1225  -1.0446  -0.4988
 GRD  CAP   C  CR16  0  -0.288  -7.1185  -3.4246  -1.2939
 GRD  CAM   C  CR16  0  -0.242  -7.4149  -4.7692  -1.1201
 GRD  H8    H  HCR5  0   0.292   7.6320  -0.2991   2.2724
 GRD  HAN   H  HCR6  0   0.258  -8.9343  -4.5942   1.9007
 GRD  HAL   H  HCR6  0   0.259  -8.3028  -6.2412   0.1662
 GRD  HAU   H  HCH2  0   0.246   5.0828   3.1084   0.4285
 GRD  HAUA  H  HCH2  0   0.254   4.7545   2.6153  -1.2266
 GRD  HAQ   H  HCR6  0   0.255  -8.4045  -2.2063   1.5880
 GRD  HAA   H  HCH3  0   0.238  -0.1055   0.1808  -3.7207
 GRD  HAAA  H  HCH3  0   0.223   0.1444  -0.4268  -2.0868
 GRD  HAAB  H  HCH3  0   0.224  -1.3519   0.4071  -2.5027
 GRD  HAS   H  HCH2  0   0.240   1.4354   1.6754  -2.5158
 GRD  HASA  H  HCH2  0   0.230  -0.0456   2.5260  -2.9037
 GRD  HAT   H  HCH2  0   0.249   4.6195   0.7558   1.1998
 GRD  HATA  H  HCH2  0   0.254   4.3400   0.2826  -0.4749
 GRD  H2    H  HCR6  0   0.250   5.5875  -3.2451  -3.0167
 GRD  HN6   H  HNH2  0   0.410   7.9015  -5.0781   1.3237
 GRD  HN6A  H  HNH2  0   0.402   7.3985  -6.0372  -0.0197
 GRD  HN1C  H  HNH1  0   0.408   2.6773   2.1957   0.8287
 GRD  HAV   H  HCH2  0   0.270   6.6906   0.9363  -1.0448
 GRD  HAVA  H  HCH2  0   0.274   6.9605   1.4339   0.6167
 GRD  HBU   H  HCH1  0   0.270   0.7261   3.5331   0.6686
 GRD  HOAJ  H  HOH1  0   0.448   0.7749   4.7436  -1.7986
 GRD  HBS   H  HCH1  0   0.260   0.6435   1.2795  -0.2033
 GRD  HN1E  H  HNH1  0   0.402  -1.7535   2.8531  -0.8932
 GRD  HBR   H  HCH1  0   0.273  -3.6578   2.3335  -0.0537
 GRD  HAY   H  HCH2  0   0.238  -4.5334   2.2855   2.2530
 GRD  HAYA  H  HCH2  0   0.233  -3.1589   1.3329   2.7821
 GRD  HBP   H  HCH1  0   0.225  -1.6359   3.2476   2.2612
 GRD  HAB   H  HCH3  0   0.220  -2.9188   4.4396   0.4966
 GRD  HABA  H  HCH3  0   0.220  -4.2301   4.7392   1.6332
 GRD  HABB  H  HCH3  0   0.234  -2.6589   5.5058   1.8632
 GRD  HAC   H  HCH3  0   0.227  -2.5819   2.9256   4.5423
 GRD  HACA  H  HCH3  0   0.229  -2.3362   4.6327   4.1810
 GRD  HACB  H  HCH3  0   0.216  -3.9574   3.9441   4.1146
 GRD  HN1D  H  HNH1  0   0.399  -3.6530  -0.4705   0.8594
 GRD  HAW   H  HCH2  0   0.248  -7.1588  -0.7609  -1.5530
 GRD  HAWA  H  HCH2  0   0.248  -7.8214  -0.4092   0.0488
 GRD  HAP   H  HCR6  0   0.255  -6.6138  -3.0969  -2.1952
 GRD  HAM   H  HCR6  0   0.258  -7.1396  -5.4857  -1.8832
 GRD  CAA   C  CH3   0  -0.663  -0.2740   0.3978  -2.6660
 GRD  OAH   O  O     0  -0.489  -1.2704   0.3479   0.9464
 GRD  OAG   O  O     0  -0.520  -5.8949   1.3362  -0.4234
 GRD  OAI   O  O     0  -0.491   2.7534   4.0649  -1.6947

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
 GRD  C4   C5    aromatic  1.387  0.020  1.387
 GRD  C4   N3    aromatic  1.333  0.020  1.333
 GRD  C4   N9    aromatic  1.362  0.020  1.362
 GRD  C5   C6    aromatic  1.407  0.020  1.407
 GRD  C5   N7    aromatic  1.370  0.020  1.370
 GRD  C6   N1    aromatic  1.338  0.020  1.338
 GRD  C6   N6    single    1.334  0.020  1.334
 GRD  C8   N7    aromatic  1.302  0.020  1.302
 GRD  C8   N9    aromatic  1.364  0.020  1.364
 GRD  N1   C2    aromatic  1.331  0.020  1.331
 GRD  N3   C2    aromatic  1.321  0.020  1.321
 GRD  CAN  CAL   aromatic  1.389  0.020  1.389
 GRD  CAN  CAQ   aromatic  1.388  0.020  1.388
 GRD  CAL  CAM   aromatic  1.389  0.020  1.389
 GRD  CAU  CAT   single    1.521  0.020  1.521
 GRD  CAU  N1C   single    1.448  0.020  1.448
 GRD  CBM  CAQ   aromatic  1.392  0.020  1.392
 GRD  CBM  CAW   single    1.498  0.020  1.498
 GRD  CBM  CAP   aromatic  1.392  0.020  1.392
 GRD  CAA  CAS   single    1.522  0.020  1.522
 GRD  OAH  CBJ   double    1.223  0.020  1.223
 GRD  OAG  CBI   double    1.215  0.020  1.215
 GRD  CAS  CBS   single    1.529  0.020  1.529
 GRD  CAT  CAV   single    1.522  0.020  1.522
 GRD  N9   CAV   single    1.448  0.020  1.448
 GRD  OAI  CBK   double    1.224  0.020  1.224
 GRD  CBK  N1C   single    1.335  0.020  1.335
 GRD  CBK  CBU   single    1.528  0.020  1.528
 GRD  CBU  OAJ   single    1.397  0.020  1.397
 GRD  CBU  CBS   single    1.543  0.020  1.543
 GRD  CBS  N1E   single    1.447  0.020  1.447
 GRD  N1E  CBJ   single    1.339  0.020  1.339
 GRD  CBJ  CBR   single    1.525  0.020  1.525
 GRD  CBR  CAY   single    1.533  0.020  1.533
 GRD  CBR  N1D   single    1.445  0.020  1.445
 GRD  CAY  CBP   single    1.529  0.020  1.529
 GRD  CBP  CAB   single    1.526  0.020  1.526
 GRD  CBP  CAC   single    1.526  0.020  1.526
 GRD  N1D  CBI   single    1.346  0.020  1.346
 GRD  CBI  OBF   single    1.337  0.020  1.337
 GRD  OBF  CAW   single    1.433  0.020  1.433
 GRD  CAP  CAM   aromatic  1.388  0.020  1.388
 GRD  C8   H8    single    0.930  0.020  1.080
 GRD  CAN  HAN   single    0.930  0.020  1.080
 GRD  CAL  HAL   single    0.930  0.020  1.080
 GRD  CAU  HAU   single    0.970  0.020  1.090
 GRD  CAU  HAUA  single    0.970  0.020  1.090
 GRD  CAQ  HAQ   single    0.930  0.020  1.080
 GRD  CAA  HAA   single    0.970  0.020  1.090
 GRD  CAA  HAAA  single    0.970  0.020  1.090
 GRD  CAA  HAAB  single    0.970  0.020  1.090
 GRD  CAS  HAS   single    0.970  0.020  1.090
 GRD  CAS  HASA  single    0.970  0.020  1.090
 GRD  CAT  HAT   single    0.970  0.020  1.090
 GRD  CAT  HATA  single    0.970  0.020  1.090
 GRD  C2   H2    single    0.930  0.020  1.080
 GRD  N6   HN6   single    0.860  0.020  1.020
 GRD  N6   HN6A  single    0.860  0.020  1.020
 GRD  N1C  HN1C  single    0.860  0.020  1.020
 GRD  CAV  HAV   single    0.970  0.020  1.090
 GRD  CAV  HAVA  single    0.970  0.020  1.090
 GRD  CBU  HBU   single    0.970  0.020  1.090
 GRD  OAJ  HOAJ  single    0.850  0.020  0.980
 GRD  CBS  HBS   single    0.970  0.020  1.090
 GRD  N1E  HN1E  single    0.860  0.020  1.020
 GRD  CBR  HBR   single    0.970  0.020  1.090
 GRD  CAY  HAY   single    0.970  0.020  1.090
 GRD  CAY  HAYA  single    0.970  0.020  1.090
 GRD  CBP  HBP   single    0.970  0.020  1.090
 GRD  CAB  HAB   single    0.970  0.020  1.090
 GRD  CAB  HABA  single    0.970  0.020  1.090
 GRD  CAB  HABB  single    0.970  0.020  1.090
 GRD  CAC  HAC   single    0.970  0.020  1.090
 GRD  CAC  HACA  single    0.970  0.020  1.090
 GRD  CAC  HACB  single    0.970  0.020  1.090
 GRD  N1D  HN1D  single    0.860  0.020  1.020
 GRD  CAW  HAW   single    0.970  0.020  1.090
 GRD  CAW  HAWA  single    0.970  0.020  1.090
 GRD  CAP  HAP   single    0.930  0.020  1.080
 GRD  CAM  HAM   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 GRD  N9    C4   N3    128.21  3.000
 GRD  N9    C4   C5    105.28  3.000
 GRD  N3    C4   C5    126.51  3.000
 GRD  N7    C5   C6    132.97  3.000
 GRD  N7    C5   C4    110.80  3.000
 GRD  C6    C5   C4    116.22  3.000
 GRD  N6    C6   N1    119.29  3.000
 GRD  N6    C6   C5    122.74  3.000
 GRD  N1    C6   C5    117.97  3.000
 GRD  H8    C8   N9    120.97  3.000
 GRD  H8    C8   N7    125.30  3.000
 GRD  N9    C8   N7    113.72  3.000
 GRD  C2    N1   C6    119.17  3.000
 GRD  C2    N3   C4    111.66  3.000
 GRD  HAN   CAN  CAQ   119.90  3.000
 GRD  HAN   CAN  CAL   120.11  3.000
 GRD  CAQ   CAN  CAL   119.99  3.000
 GRD  HAL   CAL  CAM   120.10  3.000
 GRD  HAL   CAL  CAN   120.06  3.000
 GRD  CAM   CAL  CAN   119.84  3.000
 GRD  HAUA  CAU  HAU   107.22  3.000
 GRD  HAUA  CAU  N1C   108.45  3.000
 GRD  HAU   CAU  N1C   110.21  3.000
 GRD  HAUA  CAU  CAT   110.27  3.000
 GRD  HAU   CAU  CAT   110.27  3.000
 GRD  N1C   CAU  CAT   110.35  3.000
 GRD  CAP   CBM  CAW   120.44  3.000
 GRD  CAP   CBM  CAQ   119.09  3.000
 GRD  CAW   CBM  CAQ   120.45  3.000
 GRD  HAQ   CAQ  CBM   119.69  3.000
 GRD  HAQ   CAQ  CAN   119.77  3.000
 GRD  CBM   CAQ  CAN   120.54  3.000
 GRD  HASA  CAS  HAS   106.48  3.000
 GRD  HASA  CAS  CBS   109.70  3.000
 GRD  HAS   CAS  CBS   108.87  3.000
 GRD  HASA  CAS  CAA   109.79  3.000
 GRD  HAS   CAS  CAA   108.74  3.000
 GRD  CBS   CAS  CAA   113.03  3.000
 GRD  HATA  CAT  HAT   107.48  3.000
 GRD  HATA  CAT  CAV   109.79  3.000
 GRD  HAT   CAT  CAV   109.17  3.000
 GRD  HATA  CAT  CAU   109.46  3.000
 GRD  HAT   CAT  CAU   109.95  3.000
 GRD  CAV   CAT  CAU   110.92  3.000
 GRD  C8    N7   C5    104.06  3.000
 GRD  CAV   N9   C8    127.17  3.000
 GRD  CAV   N9   C4    126.64  3.000
 GRD  C8    N9   C4    106.14  3.000
 GRD  H2    C2   N3    116.19  3.000
 GRD  H2    C2   N1    115.35  3.000
 GRD  N3    C2   N1    128.47  3.000
 GRD  HN6A  N6   HN6   118.29  3.000
 GRD  HN6A  N6   C6    120.21  3.000
 GRD  HN6   N6   C6    121.11  3.000
 GRD  CBU   CBK  N1C   115.48  3.000
 GRD  CBU   CBK  OAI   119.92  3.000
 GRD  N1C   CBK  OAI   124.56  3.000
 GRD  HN1C  N1C  CBK   118.26  3.000
 GRD  HN1C  N1C  CAU   117.07  3.000
 GRD  CBK   N1C  CAU   124.34  3.000
 GRD  HAVA  CAV  HAV   107.19  3.000
 GRD  HAVA  CAV  N9    107.51  3.000
 GRD  HAV   CAV  N9    108.28  3.000
 GRD  HAVA  CAV  CAT   110.81  3.000
 GRD  HAV   CAV  CAT   110.83  3.000
 GRD  N9    CAV  CAT   112.01  3.000
 GRD  HBU   CBU  CBS   107.49  3.000
 GRD  HBU   CBU  OAJ   108.30  3.000
 GRD  CBS   CBU  OAJ   111.39  3.000
 GRD  HBU   CBU  CBK   109.09  3.000
 GRD  CBS   CBU  CBK   110.45  3.000
 GRD  OAJ   CBU  CBK   110.03  3.000
 GRD  HOAJ  OAJ  CBU   107.30  3.000
 GRD  HBS   CBS  N1E   106.93  3.000
 GRD  HBS   CBS  CBU   108.45  3.000
 GRD  N1E   CBS  CBU   107.97  3.000
 GRD  HBS   CBS  CAS   108.96  3.000
 GRD  N1E   CBS  CAS   110.98  3.000
 GRD  CBU   CBS  CAS   113.32  3.000
 GRD  HN1E  N1E  CBJ   118.47  3.000
 GRD  HN1E  N1E  CBS   116.64  3.000
 GRD  CBJ   N1E  CBS   124.87  3.000
 GRD  CBR   CBJ  N1E   115.17  3.000
 GRD  CBR   CBJ  OAH   120.43  3.000
 GRD  N1E   CBJ  OAH   124.39  3.000
 GRD  HBR   CBR  N1D   107.70  3.000
 GRD  HBR   CBR  CAY   109.87  3.000
 GRD  N1D   CBR  CAY   111.29  3.000
 GRD  HBR   CBR  CBJ   110.36  3.000
 GRD  N1D   CBR  CBJ   107.48  3.000
 GRD  CAY   CBR  CBJ   110.10  3.000
 GRD  HAYA  CAY  HAY   106.49  3.000
 GRD  HAYA  CAY  CBP   109.47  3.000
 GRD  HAY   CAY  CBP   108.98  3.000
 GRD  HAYA  CAY  CBR   108.08  3.000
 GRD  HAY   CAY  CBR   107.58  3.000
 GRD  CBP   CAY  CBR   115.83  3.000
 GRD  HBP   CBP  CAC   107.55  3.000
 GRD  HBP   CBP  CAB   108.34  3.000
 GRD  CAC   CBP  CAB   110.25  3.000
 GRD  HBP   CBP  CAY   108.95  3.000
 GRD  CAC   CBP  CAY   109.37  3.000
 GRD  CAB   CBP  CAY   112.26  3.000
 GRD  HABB  CAB  HABA  107.69  3.000
 GRD  HABB  CAB  HAB   106.92  3.000
 GRD  HABA  CAB  HAB   107.54  3.000
 GRD  HABB  CAB  CBP   110.82  3.000
 GRD  HABA  CAB  CBP   110.74  3.000
 GRD  HAB   CAB  CBP   112.90  3.000
 GRD  HACB  CAC  HACA  107.65  3.000
 GRD  HACB  CAC  HAC   107.76  3.000
 GRD  HACA  CAC  HAC   107.70  3.000
 GRD  HACB  CAC  CBP   110.81  3.000
 GRD  HACA  CAC  CBP   111.18  3.000
 GRD  HAC   CAC  CBP   111.56  3.000
 GRD  HN1D  N1D  CBI   118.95  3.000
 GRD  HN1D  N1D  CBR   117.40  3.000
 GRD  CBI   N1D  CBR   122.46  3.000
 GRD  OBF   CBI  N1D   110.65  3.000
 GRD  OBF   CBI  OAG   123.99  3.000
 GRD  N1D   CBI  OAG   125.35  3.000
 GRD  CAW   OBF  CBI   116.97  3.000
 GRD  HAWA  CAW  HAW   108.16  3.000
 GRD  HAWA  CAW  OBF   110.24  3.000
 GRD  HAW   CAW  OBF   110.01  3.000
 GRD  HAWA  CAW  CBM   110.75  3.000
 GRD  HAW   CAW  CBM   110.88  3.000
 GRD  OBF   CAW  CBM   106.81  3.000
 GRD  HAP   CAP  CAM   119.78  3.000
 GRD  HAP   CAP  CBM   119.69  3.000
 GRD  CAM   CAP  CBM   120.54  3.000
 GRD  HAM   CAM  CAP   119.91  3.000
 GRD  HAM   CAM  CAL   120.09  3.000
 GRD  CAP   CAM  CAL   120.00  3.000
 GRD  HAAB  CAA  HAAA  107.83  3.000
 GRD  HAAB  CAA  HAA   107.43  3.000
 GRD  HAAA  CAA  HAA   107.70  3.000
 GRD  HAAB  CAA  CAS   111.87  3.000
 GRD  HAAA  CAA  CAS   111.36  3.000
 GRD  HAA   CAA  CAS   110.46  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
 GRD  CONST_01  N1    C6   C5   C4      0.00   0.0  0
 GRD  CONST_02  C8    N7   C5   C4      0.00   0.0  0
 GRD  CONST_03  N1    C2   N3   C4      0.00   0.0  0
 GRD  CONST_04  N7    C8   N9   C4      0.00   0.0  0
 GRD  CONST_05  C2    N3   C4   C5      0.00   0.0  0
 GRD  CONST_06  C8    N9   C4   C5      0.00   0.0  0
 GRD  CONST_07  C2    N1   C6   C5      0.00   0.0  0
 GRD  CONST_08  N9    C8   N7   C5      0.00   0.0  0
 GRD  CONST_09  N3    C4   C5   C6      0.00   0.0  0
 GRD  CONST_10  N9    C4   C5   C6    180.00   0.0  0
 GRD  CONST_11  C8    N7   C5   C6    180.00   0.0  0
 GRD  CONST_12  N3    C2   N1   C6      0.00   0.0  0
 GRD  CONST_13  N3    C4   N9   C8    180.00   0.0  0
 GRD  CONST_14  N7    C5   C6   N1    180.00   0.0  0
 GRD  CONST_15  N7    C5   C4   N3    180.00   0.0  0
 GRD  CONST_16  CAP   CAM  CAL  CAN     0.00   0.0  0
 GRD  CONST_17  CAP   CBM  CAQ  CAN     0.00   0.0  0
 GRD  CONST_18  CBM   CAQ  CAN  CAL     0.00   0.0  0
 GRD  CONST_19  CBM   CAP  CAM  CAL     0.00   0.0  0
 GRD  CONST_20  CAM   CAL  CAN  CAQ     0.00   0.0  0
 GRD  CONST_21  CAM   CAP  CBM  CAQ     0.00   0.0  0
 GRD  CONST_22  N9    C4   C5   N7      0.00   0.0  0
 GRD  CONST_23  C2    N3   C4   N9    180.00   0.0  0
 GRD  CONST_24  N6    C6   C5   C4    180.00   0.0  0
 GRD  CONST_25  CAV   N9   C4   C5    180.00   0.0  0
 GRD  CONST_26  CAV   N9   C4   N3      0.00   0.0  0
 GRD  CONST_27  CAW   CBM  CAQ  CAN   180.00   0.0  0
 GRD  CONST_28  N6    C6   C5   N7      0.00   0.0  0
 GRD  CONST_29  CAV   N9   C8   N7    180.00   0.0  0
 GRD  CONST_30  N6    C6   N1   C2    180.00   0.0  0
 GRD  CONST_31  CAM   CAP  CBM  CAW   180.00   0.0  0
 GRD  CONST_32  H2    C2   N3   C4    180.00   0.0  0
 GRD  CONST_33  H8    C8   N9   C4    180.00   0.0  0
 GRD  CONST_34  HAM   CAM  CAL  CAN   180.00   0.0  0
 GRD  CONST_35  HAQ   CAQ  CAN  CAL   180.00   0.0  0
 GRD  CONST_36  HAP   CAP  CAM  CAL   180.00   0.0  0
 GRD  CONST_37  HAN   CAN  CAQ  CBM   180.00   0.0  0
 GRD  CONST_38  HAL   CAL  CAN  CAQ   180.00   0.0  0
 GRD  CONST_39  HN6   N6   C6   C5      0.00   0.0  0
 GRD  CONST_40  HN6A  N6   C6   C5    180.00   0.0  0
 GRD  CONST_41  OAI   CBK  N1C  CAU     0.00   0.0  0
 GRD  CONST_42  CBU   CBK  N1C  CAU   180.00   0.0  0
 GRD  CONST_43  CBS   N1E  CBJ  OAH     0.00   0.0  0
 GRD  CONST_44  CBR   CBJ  N1E  CBS   180.00   0.0  0
 GRD  CONST_45  HN1E  N1E  CBJ  OAH   180.00   0.0  0
 GRD  CONST_46  HN1C  N1C  CBK  OAI   180.00   0.0  0
 GRD  Var_01    CAT   CAV  N9   C4     75.85  30.0  2
 GRD  Var_02    OBF   CAW  CBM  CAQ    92.26  30.0  2
 GRD  Var_03    N9    CAV  CAT  CAU   178.84  30.0  3
 GRD  Var_04    CBR   N1D  CBI  OAG     6.67  30.0  1
 GRD  Var_05    CBK   N1C  CAU  CAT  -145.33  30.0  3
 GRD  Var_06    CAV   CAT  CAU  N1C  -179.12  30.0  3
 GRD  Var_07    CAB   CBP  CAY  CBR    61.30  30.0  3
 GRD  Var_08    HAA   CAA  CAS  CBS  -178.62  30.0  3
 GRD  Var_09    HAB   CAB  CBP  CAY   -64.72  30.0  3
 GRD  Var_10    HAC   CAC  CBP  CAY    56.84  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
 GRD  chir_01  CBU  CBK  OAJ  CBS  negativ
 GRD  chir_02  CBS  N1E  CAS  CBU  negativ
 GRD  chir_03  CBR  N1D  CBJ  CAY  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
 GRD  plan-1  CAN   0.020
 GRD  plan-1  CAL   0.020
 GRD  plan-1  CBM   0.020
 GRD  plan-1  CAQ   0.020
 GRD  plan-1  CAW   0.020
 GRD  plan-1  CAP   0.020
 GRD  plan-1  CAM   0.020
 GRD  plan-1  HAN   0.020
 GRD  plan-1  HAL   0.020
 GRD  plan-1  HAQ   0.020
 GRD  plan-1  HAP   0.020
 GRD  plan-1  HAM   0.020
 GRD  plan-2  N1D   0.020
 GRD  plan-2  CBI   0.020
 GRD  plan-2  OBF   0.020
 GRD  plan-2  OAG   0.020
 GRD  plan-3  C4    0.020
 GRD  plan-3  C5    0.020
 GRD  plan-3  C6    0.020
 GRD  plan-3  C8    0.020
 GRD  plan-3  N1    0.020
 GRD  plan-3  N3    0.020
 GRD  plan-3  N7    0.020
 GRD  plan-3  N9    0.020
 GRD  plan-3  C2    0.020
 GRD  plan-3  N6    0.020
 GRD  plan-3  CAV   0.020
 GRD  plan-3  H8    0.020
 GRD  plan-3  H2    0.020
 GRD  plan-4  CAU   0.020
 GRD  plan-4  CBK   0.020
 GRD  plan-4  N1C   0.020
 GRD  plan-4  CBU   0.020
 GRD  plan-4  HN1C  0.020
 GRD  plan-4  OAI   0.020
 GRD  plan-5  CBS   0.020
 GRD  plan-5  N1E   0.020
 GRD  plan-5  CBJ   0.020
 GRD  plan-5  CBR   0.020
 GRD  plan-5  HN1E  0.020
 GRD  plan-5  OAH   0.020
 GRD  plan-6  C6    0.020
 GRD  plan-6  N6    0.020
 GRD  plan-6  HN6   0.020
 GRD  plan-6  HN6A  0.020

