# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Sep 20 21:51:24 2022
#   Inital geometry file: a 226 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]1[C@H](O)[C@H](O)CO)(n2cc(C[C@@H](NC(=O)Cc3ccccc3)C(=O)NCC[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)nn2)C(O)=O
#
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
 7BQ  7BQ  "(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[(2~{R})-3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-2-(2-phenylethanoylamino)propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid"  ligand  99  53  .  2022-11-17  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_7BQ
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
 7BQ  C4   C  CH1   0   0.005   97.6376   95.0866  37.2718
 7BQ  C5   C  CH1   0  -0.009   98.6435   95.5447  36.2246
 7BQ  C6   C  CH2   0  -0.182   98.2670   95.1064  34.8182
 7BQ  C3   C  CH1   0   0.007   98.0865   95.5936  38.6375
 7BQ  O2   O  OH1   0  -0.672   98.7994   97.4839  39.8608
 7BQ  C2   C  CH1   0   0.015   98.3113   97.0987  38.5942
 7BQ  O3   O  OH1   0  -0.672   97.1095   95.2233  39.5799
 7BQ  O4   O  OH1   0  -0.670   96.3602   95.5666  36.9295
 7BQ  O6   O  OH1   0  -0.694   99.3195   95.2628  33.9045
 7BQ  O5   O  O2    0  -0.501   98.7948   96.9496  36.2401
 7BQ  C1   C  CH1   0   0.033   99.2975   97.4345  37.4668
 7BQ  CBQ  C  CH2   0  -0.475   99.5391   98.9276  37.3496
 7BQ  CBE  C  CH2   0  -0.287  100.4698   99.3099  36.2013
 7BQ  NAA  N  NH1   0  -0.628  100.8982  100.6900  36.2975
 7BQ  C    C  C     0   0.533  102.0177  101.0582  36.9386
 7BQ  O    O  O     0  -0.478  102.8180  100.2651  37.4117
 7BQ  CA   C  CH1   0  -0.189  102.2858  102.5702  37.0286
 7BQ  N    N  NH1   0  -0.640  101.4380  103.2212  38.0112
 7BQ  CBS  C  C     0   0.565  100.1293  103.4970  37.8871
 7BQ  OBV  O  O     0  -0.486   99.4653  103.2243  36.8958
 7BQ  CBT  C  CH2   0  -0.658   99.5035  104.2002  39.0786
 7BQ  CBU  C  CR6   0   0.132   98.9309  105.5287  38.6651
 7BQ  CBW  C  CR16  0  -0.284   99.7583  106.6448  38.5617
 7BQ  CBX  C  CR16  0  -0.240   99.2460  107.8707  38.1616
 7BQ  CBY  C  CR16  0  -0.266   97.8955  107.9962  37.8592
 7BQ  CBZ  C  CR16  0  -0.239   97.0646  106.8887  37.9592
 7BQ  CCA  C  CR16  0  -0.309   97.5810  105.6620  38.3568
 7BQ  CB   C  CH2   0  -0.541  102.3051  103.2663  35.6573
 7BQ  CG   C  CR5   0   0.137  103.2725  102.5781  34.7607
 7BQ  CD1  C  CR15  0  -0.066  103.0701  101.4639  33.9919
 7BQ  ND2  N  N     0  -0.293  104.5789  102.9204  34.6576
 7BQ  NAJ  N  N     0  -0.089  105.1801  102.0906  33.8813
 7BQ  NAI  N  NR5   0  -0.332  104.2829  101.2116  33.4639
 7BQ  CAR  C  CT    0   0.380  104.6717  100.0266  32.7088
 7BQ  CBA  C  C     0   0.548  105.0384   98.9900  33.8045
 7BQ  OBC  O  O     0  -0.413  104.2287   98.2412  34.2833
 7BQ  OBB  O  OH1   0  -0.562  106.2922   99.0901  34.1804
 7BQ  OAS  O  O2    0  -0.500  103.5132   99.6429  32.0658
 7BQ  CAQ  C  CH2   0  -0.522  105.7762  100.3313  31.7075
 7BQ  CAP  C  CH1   0   0.044  105.9666   99.1571  30.7457
 7BQ  OBD  O  OH1   0  -0.652  106.8701   99.4863  29.7259
 7BQ  CAO  C  CH1   0  -0.123  104.6297   98.8018  30.0963
 7BQ  NAN  N  NH1   0  -0.626  104.7860   97.6628  29.2236
 7BQ  CAL  C  C     0   0.549  104.1170   97.5026  28.0714
 7BQ  OAM  O  O     0  -0.514  103.2701   98.3020  27.6754
 7BQ  CAK  C  CH3   0  -0.771  104.4550   96.2673  27.2817
 7BQ  CAT  C  CH1   0   0.008  103.6055   98.5173  31.2047
 7BQ  CAU  C  CH1   0  -0.016  102.1835   98.2400  30.7075
 7BQ  OAZ  O  OH1   0  -0.688  101.7224   99.2345  29.8329
 7BQ  CAV  C  CH1   0  -0.003  101.1997   98.1513  31.8885
 7BQ  OAY  O  OH1   0  -0.679  101.6608   97.2527  32.8689
 7BQ  CAW  C  CH2   0  -0.163   99.8416   97.6665  31.4224
 7BQ  OAX  O  OH1   0  -0.672   98.9515   97.7134  32.5257
 7BQ  H1   H  HCH1  0   0.223   97.6538   93.9855  37.2887
 7BQ  H2   H  HCH1  0   0.211   99.6030   95.0656  36.4809
 7BQ  H3   H  HCH2  0   0.203   97.3615   95.6336  34.4958
 7BQ  H4   H  HCH2  0   0.212   98.0161   94.0424  34.8594
 7BQ  H5   H  HCH1  0   0.207   99.0531   95.1157  38.8658
 7BQ  H6   H  HOH1  0   0.459   98.5836   98.4084  40.0121
 7BQ  H7   H  HCH1  0   0.217   97.3565   97.5953  38.3728
 7BQ  H8   H  HOH1  0   0.450   97.2874   95.6962  40.4003
 7BQ  H9   H  HOH1  0   0.447   95.7774   95.4127  37.6810
 7BQ  H10  H  HOH1  0   0.457   99.3081   96.1728  33.5683
 7BQ  H11  H  HCH1  0   0.207  100.2600   96.9417  37.6906
 7BQ  H12  H  HCH2  0   0.242   99.9904   99.2681  38.2845
 7BQ  H13  H  HCH2  0   0.234   98.5866   99.4573  37.2451
 7BQ  H14  H  HCH2  0   0.251   99.9773   99.1735  35.2387
 7BQ  H15  H  HCH2  0   0.241  101.3554   98.6741  36.2006
 7BQ  H16  H  HNH1  0   0.408  100.2337  101.4094  36.0480
 7BQ  H17  H  HCH1  0   0.296  103.2944  102.6466  37.4340
 7BQ  H18  H  HNH1  0   0.414  101.8857  103.4640  38.8800
 7BQ  H19  H  HCH2  0   0.292   98.7121  103.5504  39.4587
 7BQ  H20  H  HCH2  0   0.280  100.2247  104.3344  39.8861
 7BQ  H21  H  HCR6  0   0.251  100.8116  106.5548  38.8021
 7BQ  H22  H  HCR6  0   0.254   99.9005  108.7300  38.0899
 7BQ  H23  H  HCR6  0   0.254   97.4933  108.9527  37.5513
 7BQ  H24  H  HCR6  0   0.254   96.0106  106.9789  37.7292
 7BQ  H25  H  HCR6  0   0.250   96.9264  104.8026  38.4379
 7BQ  H26  H  HCH2  0   0.278  102.6070  104.3042  35.8063
 7BQ  H27  H  HCH2  0   0.274  101.3179  103.2819  35.1998
 7BQ  H28  H  HCR5  0   0.332  102.1924  100.8737  33.7986
 7BQ  H29  H  HOH1  0   0.497  106.4834   98.4831  34.9146
 7BQ  H30  H  HCH2  0   0.289  106.7162  100.5728  32.2027
 7BQ  H31  H  HCH2  0   0.280  105.4705  101.2103  31.1342
 7BQ  H32  H  HCH1  0   0.229  106.3200   98.2786  31.3089
 7BQ  H33  H  HOH1  0   0.458  107.7530   99.5519  30.1044
 7BQ  H34  H  HCH1  0   0.278  104.3017   99.6591  29.5022
 7BQ  H35  H  HNH1  0   0.410  105.4409   96.9465  29.4984
 7BQ  H36  H  HCH3  0   0.270  104.6839   96.5463  26.2541
 7BQ  H37  H  HCH3  0   0.254  105.2955   95.7090  27.6884
 7BQ  H38  H  HCH3  0   0.271  103.5841   95.6120  27.2556
 7BQ  H39  H  HCH1  0   0.249  103.9509   97.6303  31.7516
 7BQ  H40  H  HCH1  0   0.225  102.2121   97.2543  30.2202
 7BQ  H41  H  HOH1  0   0.458  102.1421   99.0758  28.9704
 7BQ  H42  H  HCH1  0   0.226  101.0650   99.1586  32.3046
 7BQ  H43  H  HOH1  0   0.455  102.3032   97.6975  33.4340
 7BQ  H44  H  HCH2  0   0.232   99.4895   98.3077  30.6109
 7BQ  H45  H  HCH2  0   0.202   99.9280   96.6465  31.0244
 7BQ  H46  H  HOH1  0   0.465   98.0557   97.5780  32.2004

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
 7BQ  CAK  CAL  single    1.505  0.020  1.505
 7BQ  OAM  CAL  double    1.230  0.020  1.230
 7BQ  CAL  NAN  single    1.342  0.020  1.342
 7BQ  OAZ  CAU  single    1.402  0.020  1.402
 7BQ  NAN  CAO  single    1.443  0.020  1.443
 7BQ  CAU  CAT  single    1.532  0.020  1.532
 7BQ  CAU  CAV  single    1.540  0.020  1.540
 7BQ  CAO  CAT  single    1.536  0.020  1.536
 7BQ  CAO  CAP  single    1.528  0.020  1.528
 7BQ  OBD  CAP  single    1.402  0.020  1.402
 7BQ  CAW  CAV  single    1.516  0.020  1.516
 7BQ  CAW  OAX  single    1.418  0.020  1.418
 7BQ  CAT  OAS  single    1.420  0.020  1.420
 7BQ  CAV  OAY  single    1.407  0.020  1.407
 7BQ  CAP  CAQ  single    1.530  0.020  1.530
 7BQ  OAS  CAR  single    1.379  0.020  1.379
 7BQ  CAQ  CAR  single    1.522  0.020  1.522
 7BQ  CAR  NAI  single    1.458  0.020  1.458
 7BQ  CAR  CBA  single    1.552  0.020  1.552
 7BQ  NAI  NAJ  aromatic  1.324  0.020  1.324
 7BQ  NAI  CD1  aromatic  1.347  0.020  1.347
 7BQ  NAJ  ND2  aromatic  1.286  0.020  1.286
 7BQ  CBA  OBC  double    1.202  0.020  1.202
 7BQ  CBA  OBB  single    1.313  0.020  1.313
 7BQ  CD1  CG   aromatic  1.369  0.020  1.369
 7BQ  O6   C6   single    1.402  0.020  1.402
 7BQ  ND2  CG   aromatic  1.354  0.020  1.354
 7BQ  CG   CB   single    1.488  0.020  1.488
 7BQ  CB   CA   single    1.538  0.020  1.538
 7BQ  C6   C5   single    1.520  0.020  1.520
 7BQ  OBV  CBS  double    1.224  0.020  1.224
 7BQ  NAA  CBE  single    1.448  0.020  1.448
 7BQ  NAA  C    single    1.342  0.020  1.342
 7BQ  CBE  CBQ  single    1.527  0.020  1.527
 7BQ  C5   O5   single    1.413  0.020  1.413
 7BQ  C5   C4   single    1.523  0.020  1.523
 7BQ  O5   C1   single    1.412  0.020  1.412
 7BQ  C    CA   single    1.538  0.020  1.538
 7BQ  C    O    double    1.222  0.020  1.222
 7BQ  CA   N    single    1.452  0.020  1.452
 7BQ  CBS  N    single    1.343  0.020  1.343
 7BQ  CBS  CBT  single    1.519  0.020  1.519
 7BQ  CBQ  C1   single    1.517  0.020  1.517
 7BQ  C1   C2   single    1.535  0.020  1.535
 7BQ  CCA  CBZ  aromatic  1.389  0.020  1.389
 7BQ  CCA  CBU  aromatic  1.391  0.020  1.391
 7BQ  CBZ  CBY  aromatic  1.388  0.020  1.388
 7BQ  C4   O4   single    1.407  0.020  1.407
 7BQ  C4   C3   single    1.524  0.020  1.524
 7BQ  CBT  CBU  single    1.505  0.020  1.505
 7BQ  CBU  CBW  aromatic  1.393  0.020  1.393
 7BQ  CBY  CBX  aromatic  1.390  0.020  1.390
 7BQ  CBW  CBX  aromatic  1.388  0.020  1.388
 7BQ  C2   C3   single    1.522  0.020  1.522
 7BQ  C2   O2   single    1.411  0.020  1.411
 7BQ  C3   O3   single    1.407  0.020  1.407
 7BQ  C4   H1   single    0.970  0.020  1.090
 7BQ  C5   H2   single    0.970  0.020  1.090
 7BQ  C6   H3   single    0.970  0.020  1.090
 7BQ  C6   H4   single    0.970  0.020  1.090
 7BQ  C3   H5   single    0.970  0.020  1.090
 7BQ  O2   H6   single    0.850  0.020  0.980
 7BQ  C2   H7   single    0.970  0.020  1.090
 7BQ  O3   H8   single    0.850  0.020  0.980
 7BQ  O4   H9   single    0.850  0.020  0.980
 7BQ  O6   H10  single    0.850  0.020  0.980
 7BQ  C1   H11  single    0.970  0.020  1.090
 7BQ  CBQ  H12  single    0.970  0.020  1.090
 7BQ  CBQ  H13  single    0.970  0.020  1.090
 7BQ  CBE  H14  single    0.970  0.020  1.090
 7BQ  CBE  H15  single    0.970  0.020  1.090
 7BQ  NAA  H16  single    0.860  0.020  1.020
 7BQ  CA   H17  single    0.970  0.020  1.090
 7BQ  N    H18  single    0.860  0.020  1.020
 7BQ  CBT  H19  single    0.970  0.020  1.090
 7BQ  CBT  H20  single    0.970  0.020  1.090
 7BQ  CBW  H21  single    0.930  0.020  1.080
 7BQ  CBX  H22  single    0.930  0.020  1.080
 7BQ  CBY  H23  single    0.930  0.020  1.080
 7BQ  CBZ  H24  single    0.930  0.020  1.080
 7BQ  CCA  H25  single    0.930  0.020  1.080
 7BQ  CB   H26  single    0.970  0.020  1.090
 7BQ  CB   H27  single    0.970  0.020  1.090
 7BQ  CD1  H28  single    0.930  0.020  1.080
 7BQ  OBB  H29  single    0.850  0.020  0.980
 7BQ  CAQ  H30  single    0.970  0.020  1.090
 7BQ  CAQ  H31  single    0.970  0.020  1.090
 7BQ  CAP  H32  single    0.970  0.020  1.090
 7BQ  OBD  H33  single    0.850  0.020  0.980
 7BQ  CAO  H34  single    0.970  0.020  1.090
 7BQ  NAN  H35  single    0.860  0.020  1.020
 7BQ  CAK  H36  single    0.970  0.020  1.090
 7BQ  CAK  H37  single    0.970  0.020  1.090
 7BQ  CAK  H38  single    0.970  0.020  1.090
 7BQ  CAT  H39  single    0.970  0.020  1.090
 7BQ  CAU  H40  single    0.970  0.020  1.090
 7BQ  OAZ  H41  single    0.850  0.020  0.980
 7BQ  CAV  H42  single    0.970  0.020  1.090
 7BQ  OAY  H43  single    0.850  0.020  0.980
 7BQ  CAW  H44  single    0.970  0.020  1.090
 7BQ  CAW  H45  single    0.970  0.020  1.090
 7BQ  OAX  H46  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
 7BQ  H1   C4   O4   110.99  3.000
 7BQ  H1   C4   C3   108.33  3.000
 7BQ  O4   C4   C3   111.83  3.000
 7BQ  H1   C4   C5   107.55  3.000
 7BQ  C3   C4   C5   108.76  3.000
 7BQ  O4   C4   C5   109.26  3.000
 7BQ  H2   C5   O5   109.65  3.000
 7BQ  H2   C5   C6   107.77  3.000
 7BQ  O5   C5   C6   108.86  3.000
 7BQ  H2   C5   C4   106.51  3.000
 7BQ  O5   C5   C4   111.24  3.000
 7BQ  C6   C5   C4   112.70  3.000
 7BQ  H4   C6   H3   106.82  3.000
 7BQ  H4   C6   O6   107.76  3.000
 7BQ  H3   C6   O6   112.00  3.000
 7BQ  H4   C6   C5   107.60  3.000
 7BQ  H3   C6   C5   109.75  3.000
 7BQ  O6   C6   C5   112.62  3.000
 7BQ  H5   C3   O3   110.86  3.000
 7BQ  H5   C3   C2   107.76  3.000
 7BQ  O3   C3   C2   112.45  3.000
 7BQ  H5   C3   C4   107.44  3.000
 7BQ  O3   C3   C4   107.94  3.000
 7BQ  C2   C3   C4   110.29  3.000
 7BQ  H6   O2   C2   109.04  3.000
 7BQ  H7   C2   C1   108.14  3.000
 7BQ  H7   C2   O2   110.98  3.000
 7BQ  C1   C2   O2   112.17  3.000
 7BQ  H7   C2   C3   108.92  3.000
 7BQ  O2   C2   C3   107.18  3.000
 7BQ  C1   C2   C3   109.40  3.000
 7BQ  H8   O3   C3   108.23  3.000
 7BQ  H9   O4   C4   107.76  3.000
 7BQ  H10  O6   C6   108.76  3.000
 7BQ  C1   O5   C5   112.90  3.000
 7BQ  H11  C1   CBQ  108.42  3.000
 7BQ  H11  C1   O5   109.47  3.000
 7BQ  CBQ  C1   O5   109.13  3.000
 7BQ  H11  C1   C2   108.27  3.000
 7BQ  CBQ  C1   C2   111.98  3.000
 7BQ  O5   C1   C2   109.53  3.000
 7BQ  H13  CBQ  H12  106.88  3.000
 7BQ  H13  CBQ  CBE  109.72  3.000
 7BQ  H12  CBQ  CBE  108.29  3.000
 7BQ  H13  CBQ  C1   110.18  3.000
 7BQ  H12  CBQ  C1   107.84  3.000
 7BQ  CBE  CBQ  C1   113.68  3.000
 7BQ  H15  CBE  H14  107.07  3.000
 7BQ  H15  CBE  NAA  108.39  3.000
 7BQ  H14  CBE  NAA  108.15  3.000
 7BQ  H15  CBE  CBQ  110.46  3.000
 7BQ  H14  CBE  CBQ  110.95  3.000
 7BQ  NAA  CBE  CBQ  111.65  3.000
 7BQ  H16  NAA  C    118.12  3.000
 7BQ  H16  NAA  CBE  117.87  3.000
 7BQ  C    NAA  CBE  122.69  3.000
 7BQ  CA   C    O    120.08  3.000
 7BQ  O    C    NAA  123.60  3.000
 7BQ  CA   C    NAA  116.31  3.000
 7BQ  H17  CA   CB   106.76  3.000
 7BQ  H17  CA   N    104.91  3.000
 7BQ  CB   CA   N    114.07  3.000
 7BQ  H17  CA   C    104.60  3.000
 7BQ  N    CA   C    112.25  3.000
 7BQ  CB   CA   C    113.26  3.000
 7BQ  H18  N    CBS  117.60  3.000
 7BQ  H18  N    CA   115.62  3.000
 7BQ  CBS  N    CA   126.76  3.000
 7BQ  CBT  CBS  OBV  121.00  3.000
 7BQ  CBT  CBS  N    115.10  3.000
 7BQ  OBV  CBS  N    123.90  3.000
 7BQ  H20  CBT  H19  107.13  3.000
 7BQ  H20  CBT  CBU  110.27  3.000
 7BQ  H19  CBT  CBU  110.19  3.000
 7BQ  H20  CBT  CBS  111.43  3.000
 7BQ  H19  CBT  CBS  107.23  3.000
 7BQ  CBU  CBT  CBS  110.49  3.000
 7BQ  CCA  CBU  CBW  118.89  3.000
 7BQ  CBW  CBU  CBT  120.12  3.000
 7BQ  CCA  CBU  CBT  120.99  3.000
 7BQ  H21  CBW  CBX  119.73  3.000
 7BQ  H21  CBW  CBU  119.61  3.000
 7BQ  CBX  CBW  CBU  120.66  3.000
 7BQ  H22  CBX  CBY  120.11  3.000
 7BQ  H22  CBX  CBW  119.81  3.000
 7BQ  CBY  CBX  CBW  120.09  3.000
 7BQ  H23  CBY  CBZ  120.20  3.000
 7BQ  H23  CBY  CBX  120.19  3.000
 7BQ  CBZ  CBY  CBX  119.61  3.000
 7BQ  H24  CBZ  CCA  119.77  3.000
 7BQ  H24  CBZ  CBY  120.06  3.000
 7BQ  CCA  CBZ  CBY  120.17  3.000
 7BQ  H25  CCA  CBZ  119.82  3.000
 7BQ  H25  CCA  CBU  119.59  3.000
 7BQ  CBZ  CCA  CBU  120.59  3.000
 7BQ  H27  CB   H26  107.15  3.000
 7BQ  H27  CB   CG   110.07  3.000
 7BQ  H26  CB   CG   110.02  3.000
 7BQ  H27  CB   CA   111.72  3.000
 7BQ  H26  CB   CA   108.19  3.000
 7BQ  CG   CB   CA   109.64  3.000
 7BQ  ND2  CG   CD1  107.80  3.000
 7BQ  ND2  CG   CB   123.79  3.000
 7BQ  CD1  CG   CB   128.24  3.000
 7BQ  H28  CD1  NAI  124.19  3.000
 7BQ  H28  CD1  CG   131.95  3.000
 7BQ  NAI  CD1  CG   103.86  3.000
 7BQ  NAJ  ND2  CG   109.50  3.000
 7BQ  NAI  NAJ  ND2  107.58  3.000
 7BQ  CAR  NAI  NAJ  121.49  3.000
 7BQ  NAJ  NAI  CD1  111.25  3.000
 7BQ  CAR  NAI  CD1  126.55  3.000
 7BQ  CAQ  CAR  OAS  111.01  3.000
 7BQ  CAQ  CAR  CBA  115.26  3.000
 7BQ  OAS  CAR  CBA  109.98  3.000
 7BQ  CBA  CAR  NAI  103.89  3.000
 7BQ  CAQ  CAR  NAI  111.82  3.000
 7BQ  OAS  CAR  NAI  104.10  3.000
 7BQ  OBB  CBA  OBC  125.22  3.000
 7BQ  OBB  CBA  CAR  112.14  3.000
 7BQ  OBC  CBA  CAR  122.54  3.000
 7BQ  H29  OBB  CBA  110.89  3.000
 7BQ  CAT  OAS  CAR  116.65  3.000
 7BQ  H31  CAQ  H30  107.54  3.000
 7BQ  H31  CAQ  CAP  108.80  3.000
 7BQ  H30  CAQ  CAP  110.39  3.000
 7BQ  H31  CAQ  CAR  107.65  3.000
 7BQ  H30  CAQ  CAR  111.81  3.000
 7BQ  CAP  CAQ  CAR  110.51  3.000
 7BQ  H32  CAP  CAO  108.20  3.000
 7BQ  H32  CAP  OBD  110.63  3.000
 7BQ  CAO  CAP  OBD  108.02  3.000
 7BQ  H32  CAP  CAQ  109.30  3.000
 7BQ  OBD  CAP  CAQ  110.94  3.000
 7BQ  CAO  CAP  CAQ  109.68  3.000
 7BQ  H33  OBD  CAP  108.73  3.000
 7BQ  H34  CAO  CAT  109.71  3.000
 7BQ  H34  CAO  NAN  108.83  3.000
 7BQ  CAT  CAO  NAN  111.25  3.000
 7BQ  H34  CAO  CAP  108.12  3.000
 7BQ  CAT  CAO  CAP  108.65  3.000
 7BQ  NAN  CAO  CAP  110.23  3.000
 7BQ  H35  NAN  CAL  118.21  3.000
 7BQ  H35  NAN  CAO  117.78  3.000
 7BQ  CAL  NAN  CAO  124.01  3.000
 7BQ  CAK  CAL  OAM  121.28  3.000
 7BQ  OAM  CAL  NAN  122.82  3.000
 7BQ  CAK  CAL  NAN  115.89  3.000
 7BQ  H38  CAK  H37  108.52  3.000
 7BQ  H38  CAK  H36  107.42  3.000
 7BQ  H37  CAK  H36  108.77  3.000
 7BQ  H38  CAK  CAL  109.07  3.000
 7BQ  H37  CAK  CAL  113.49  3.000
 7BQ  H36  CAK  CAL  109.40  3.000
 7BQ  H39  CAT  CAU  107.91  3.000
 7BQ  H39  CAT  CAO  107.42  3.000
 7BQ  CAU  CAT  CAO  114.73  3.000
 7BQ  H39  CAT  OAS  111.02  3.000
 7BQ  CAO  CAT  OAS  109.52  3.000
 7BQ  CAU  CAT  OAS  106.26  3.000
 7BQ  H40  CAU  CAV  107.74  3.000
 7BQ  H40  CAU  OAZ  111.58  3.000
 7BQ  CAV  CAU  OAZ  108.01  3.000
 7BQ  H40  CAU  CAT  106.38  3.000
 7BQ  CAV  CAU  CAT  110.77  3.000
 7BQ  OAZ  CAU  CAT  112.29  3.000
 7BQ  H41  OAZ  CAU  107.19  3.000
 7BQ  H42  CAV  CAW  107.46  3.000
 7BQ  H42  CAV  OAY  111.22  3.000
 7BQ  CAW  CAV  OAY  107.67  3.000
 7BQ  H42  CAV  CAU  108.43  3.000
 7BQ  OAY  CAV  CAU  111.21  3.000
 7BQ  CAW  CAV  CAU  110.80  3.000
 7BQ  H43  OAY  CAV  109.39  3.000
 7BQ  H45  CAW  H44  107.54  3.000
 7BQ  H45  CAW  OAX  111.22  3.000
 7BQ  H44  CAW  OAX  110.86  3.000
 7BQ  H45  CAW  CAV  109.75  3.000
 7BQ  H44  CAW  CAV  109.24  3.000
 7BQ  OAX  CAW  CAV  108.21  3.000
 7BQ  H46  OAX  CAW  108.45  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
 7BQ  CONST_01  CBY  CBZ  CCA  CBU     0.00   0.0  0
 7BQ  CONST_02  CBY  CBX  CBW  CBU     0.00   0.0  0
 7BQ  CONST_03  CBZ  CCA  CBU  CBW     0.00   0.0  0
 7BQ  CONST_04  CBZ  CBY  CBX  CBW     0.00   0.0  0
 7BQ  CONST_05  CCA  CBZ  CBY  CBX     0.00   0.0  0
 7BQ  CONST_06  CCA  CBU  CBW  CBX     0.00   0.0  0
 7BQ  CONST_07  NAJ  NAI  CD1  CG      0.00   0.0  0
 7BQ  CONST_08  NAI  NAJ  ND2  CG      0.00   0.0  0
 7BQ  CONST_09  ND2  NAJ  NAI  CD1     0.00   0.0  0
 7BQ  CONST_10  NAJ  ND2  CG   CD1     0.00   0.0  0
 7BQ  CONST_11  NAI  CD1  CG   ND2     0.00   0.0  0
 7BQ  CONST_12  CAR  NAI  CD1  CG    180.00   0.0  0
 7BQ  CONST_13  CAR  NAI  NAJ  ND2   180.00   0.0  0
 7BQ  CONST_14  CBZ  CCA  CBU  CBT   180.00   0.0  0
 7BQ  CONST_15  CBX  CBW  CBU  CBT   180.00   0.0  0
 7BQ  CONST_16  NAI  CD1  CG   CB    180.00   0.0  0
 7BQ  CONST_17  NAJ  ND2  CG   CB    180.00   0.0  0
 7BQ  CONST_18  H24  CBZ  CCA  CBU   180.00   0.0  0
 7BQ  CONST_19  H22  CBX  CBW  CBU   180.00   0.0  0
 7BQ  CONST_20  H25  CCA  CBU  CBW   180.00   0.0  0
 7BQ  CONST_21  H23  CBY  CBX  CBW   180.00   0.0  0
 7BQ  CONST_22  H24  CBZ  CBY  CBX   180.00   0.0  0
 7BQ  CONST_23  H25  CCA  CBZ  CBY   180.00   0.0  0
 7BQ  CONST_24  H21  CBW  CBX  CBY   180.00   0.0  0
 7BQ  CONST_25  H22  CBX  CBY  CBZ   180.00   0.0  0
 7BQ  CONST_26  H23  CBY  CBZ  CCA   180.00   0.0  0
 7BQ  CONST_27  H21  CBW  CBU  CCA   180.00   0.0  0
 7BQ  CONST_28  H28  CD1  CG   ND2   180.00   0.0  0
 7BQ  CONST_29  H28  CD1  NAI  NAJ   180.00   0.0  0
 7BQ  CONST_30  H28  CD1  NAI  CAR     0.00   0.0  0
 7BQ  CONST_31  CAK  CAL  NAN  CAO   180.00   0.0  0
 7BQ  CONST_32  OAM  CAL  NAN  CAO     0.00   0.0  0
 7BQ  CONST_33  H29  OBB  CBA  CAR   180.00   0.0  0
 7BQ  CONST_34  CA   C    NAA  CBE   180.00   0.0  0
 7BQ  CONST_35  O    C    NAA  CBE     0.00   0.0  0
 7BQ  CONST_36  OBV  CBS  N    CA      0.00   0.0  0
 7BQ  CONST_37  CBT  CBS  N    CA    180.00   0.0  0
 7BQ  CONST_38  H16  NAA  C    O     180.00   0.0  0
 7BQ  CONST_39  H16  NAA  C    CA      0.00   0.0  0
 7BQ  CONST_40  H18  N    CBS  OBV   180.00   0.0  0
 7BQ  CONST_41  H18  N    CBS  CBT     0.00   0.0  0
 7BQ  CONST_42  H35  NAN  CAL  OAM   180.00   0.0  0
 7BQ  CONST_43  H35  NAN  CAL  CAK     0.00   0.0  0
 7BQ  CONST_44  H29  OBB  CBA  OBC     0.00   0.0  0
 7BQ  Var_01    CD1  CG   CB   CA     83.98  30.0  2
 7BQ  Var_02    ND2  CG   CB   CA    -90.54  30.0  2
 7BQ  Var_03    CCA  CBU  CBT  CBS    96.45  30.0  2
 7BQ  Var_04    CBW  CBU  CBT  CBS   -82.37  30.0  2
 7BQ  Var_05    H19  CBT  CBU  CBW   159.32  30.0  3
 7BQ  Var_06    H20  CBT  CBU  CBW    41.26  30.0  3
 7BQ  Var_07    H19  CBT  CBU  CCA   -21.87  30.0  3
 7BQ  Var_08    H20  CBT  CBU  CCA  -139.93  30.0  3
 7BQ  Var_09    H26  CB   CG   CD1  -157.14  30.0  2
 7BQ  Var_10    H27  CB   CG   CD1   -39.29  30.0  2
 7BQ  Var_11    H26  CB   CG   ND2    28.33  30.0  2
 7BQ  Var_12    H27  CB   CG   ND2   146.18  30.0  2
 7BQ  Var_13    NAA  CBE  CBQ  C1   -167.71  30.0  2
 7BQ  Var_14    CBU  CBT  CBS  N     120.38  30.0  3
 7BQ  Var_15    CBU  CBT  CBS  OBV   -59.07  30.0  3
 7BQ  Var_16    H14  CBE  CBQ  C1     71.56  30.0  2
 7BQ  Var_17    H15  CBE  CBQ  C1    -47.02  30.0  2
 7BQ  Var_18    C    NAA  CBE  CBQ    91.37  30.0  1
 7BQ  Var_19    H16  NAA  CBE  CBQ   -75.24  30.0  1
 7BQ  Var_20    H12  CBQ  CBE  NAA   -47.89  30.0  3
 7BQ  Var_21    H13  CBQ  CBE  NAA    68.42  30.0  3
 7BQ  Var_22    H14  CBE  NAA  C    -146.29  30.0  3
 7BQ  Var_23    H15  CBE  NAA  C     -30.53  30.0  3
 7BQ  Var_24    H19  CBT  CBS  N    -119.51  30.0  3
 7BQ  Var_25    H20  CBT  CBS  N      -2.57  30.0  3
 7BQ  Var_26    H19  CBT  CBS  OBV    61.04  30.0  3
 7BQ  Var_27    H20  CBT  CBS  OBV   177.98  30.0  3
 7BQ  Var_28    H36  CAK  CAL  NAN  -128.62  30.0  3
 7BQ  Var_29    H37  CAK  CAL  NAN    -6.95  30.0  3
 7BQ  Var_30    H38  CAK  CAL  NAN   114.16  30.0  3
 7BQ  Var_31    H36  CAK  CAL  OAM    51.85  30.0  3
 7BQ  Var_32    H37  CAK  CAL  OAM   173.52  30.0  3
 7BQ  Var_33    H38  CAK  CAL  OAM   -65.37  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
 7BQ  chir_01  C4   C5   O4   C3   positiv
 7BQ  chir_02  C5   O5   C4   C6   negativ
 7BQ  chir_03  C3   O3   C4   C2   negativ
 7BQ  chir_04  C2   O2   C3   C1   positiv
 7BQ  chir_05  C1   O5   CBQ  C2   negativ
 7BQ  chir_06  CA   N    CB   C    positiv
 7BQ  chir_07  CAR  NAI  CAQ  OAS  positiv
 7BQ  chir_08  CAP  OBD  CAO  CAQ  positiv
 7BQ  chir_09  CAO  NAN  CAT  CAP  negativ
 7BQ  chir_10  CAT  OAS  CAU  CAO  negativ
 7BQ  chir_11  CAU  OAZ  CAT  CAV  negativ
 7BQ  chir_12  CAV  OAY  CAU  CAW  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
 7BQ  plan-1  CB   0.020
 7BQ  plan-1  CG   0.020
 7BQ  plan-1  CD1  0.020
 7BQ  plan-1  ND2  0.020
 7BQ  plan-1  NAJ  0.020
 7BQ  plan-1  NAI  0.020
 7BQ  plan-1  CAR  0.020
 7BQ  plan-1  H28  0.020
 7BQ  plan-2  CBT  0.020
 7BQ  plan-2  CBU  0.020
 7BQ  plan-2  CBW  0.020
 7BQ  plan-2  CBX  0.020
 7BQ  plan-2  CBY  0.020
 7BQ  plan-2  CBZ  0.020
 7BQ  plan-2  CCA  0.020
 7BQ  plan-2  H21  0.020
 7BQ  plan-2  H22  0.020
 7BQ  plan-2  H23  0.020
 7BQ  plan-2  H24  0.020
 7BQ  plan-2  H25  0.020
 7BQ  plan-3  CA   0.020
 7BQ  plan-3  N    0.020
 7BQ  plan-3  CBS  0.020
 7BQ  plan-3  OBV  0.020
 7BQ  plan-3  CBT  0.020
 7BQ  plan-3  H18  0.020
 7BQ  plan-4  CAO  0.020
 7BQ  plan-4  NAN  0.020
 7BQ  plan-4  CAL  0.020
 7BQ  plan-4  OAM  0.020
 7BQ  plan-4  CAK  0.020
 7BQ  plan-4  H35  0.020
 7BQ  plan-5  CBE  0.020
 7BQ  plan-5  NAA  0.020
 7BQ  plan-5  C    0.020
 7BQ  plan-5  O    0.020
 7BQ  plan-5  CA   0.020
 7BQ  plan-5  H16  0.020
 7BQ  plan-6  CAR  0.020
 7BQ  plan-6  CBA  0.020
 7BQ  plan-6  OBC  0.020
 7BQ  plan-6  OBB  0.020
 7BQ  plan-6  H29  0.020

