# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 04:41:27 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]2[C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5
#
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
 MJD  MJD  '(3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl {(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]butan-2-yl}carbamate'  ligand  90  48  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MJD
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
 MJD  CAE  C  CH1   0  -0.315   5.7700   3.3663  -1.0820
 MJD  CAH  C  CH2   0  -0.447   6.3321   2.3734  -2.0823
 MJD  CAG  C  CH1   0  -0.353   5.1082   1.4863  -2.2791
 MJD  CAJ  C  CH2   0  -0.153   4.0980   2.2921  -3.0762
 MJD  OAI  O  O2    0  -0.501   3.6897   3.4707  -2.4101
 MJD  CAA  C  CH1   0   0.294   4.5948   4.1936  -1.6061
 MJD  OAB  O  O2    0  -0.497   3.9046   4.5631  -0.4581
 MJD  CAC  C  CH2   0  -0.147   3.9190   3.4525   0.4446
 MJD  CAD  C  CH1   0  -0.366   5.0346   2.5189  -0.0370
 MJD  CAF  C  CH1   0   0.079   4.6591   1.2346  -0.8308
 MJD  OAK  O  O2    0  -0.493   3.2751   0.9461  -0.7222
 MJD  CAL  C  C     0   0.762   2.8755  -0.3303  -0.7019
 MJD  OAM  O  O     0  -0.497   3.6135  -1.2822  -0.8293
 MJD  NAN  N  NH1   0  -0.664   1.5337  -0.3923  -0.5471
 MJD  CAO  C  CH1   0  -0.084   0.8630  -1.5918  -0.1025
 MJD  CAW  C  CH2   0  -0.560   0.7414  -1.6117   1.4373
 MJD  CBH  C  CR6   0   0.161   2.0691  -1.3617   2.0907
 MJD  CBI  C  CR16  0  -0.455   2.9592  -2.4137   2.2821
 MJD  CBJ  C  CR6   0   0.559   4.2112  -2.1444   2.7944
 MJD  FBV  F  F     0  -0.311   5.0691  -3.1584   2.9740
 MJD  CBK  C  CR16  0  -0.570   4.6278  -0.8697   3.1292
 MJD  CBL  C  CR6   0   0.563   3.7151   0.1483   2.9373
 MJD  FBT  F  F     0  -0.312   4.0812   1.3987   3.2549
 MJD  CBM  C  CR16  0  -0.481   2.4487  -0.0666   2.4310
 MJD  CAT  C  CH1   0   0.005  -0.4888  -1.6889  -0.8269
 MJD  OBO  O  OH1   0  -0.651  -1.2722  -0.5361  -0.6470
 MJD  CAP  C  CH2   0  -0.341  -1.2189  -2.9830  -0.4600
 MJD  NAQ  N  N     0  -0.586  -2.5166  -3.1224  -1.0970
 MJD  CBP  C  CH2   0  -0.278  -2.5880  -3.1689  -2.5503
 MJD  CBQ  C  CH1   0  -0.250  -2.0554  -4.4763  -3.1375
 MJD  CBS  C  CH3   0  -0.655  -2.8042  -5.6872  -2.5978
 MJD  CBR  C  CH3   0  -0.653  -2.1347  -4.4024  -4.6584
 MJD  SAR  S  S     0   1.375  -3.8580  -3.1707  -0.1544
 MJD  OAU  O  OS    0  -0.650  -4.9885  -3.4746  -1.0176
 MJD  OAV  O  OS    0  -0.652  -3.5895  -4.0256   0.9931
 MJD  CAS  C  CR6   0  -0.202  -4.0561  -1.5259   0.4585
 MJD  CAX  C  CR16  0  -0.321  -4.6529  -0.5827  -0.3819
 MJD  CBB  C  CR16  0  -0.305  -3.5254  -1.1849   1.7032
 MJD  CBA  C  CR16  0  -0.326  -3.5492   0.1307   2.1548
 MJD  CAZ  C  CR56  0   0.199  -4.1283   1.0881   1.3321
 MJD  NBE  N  N     0  -0.513  -4.3069   2.4385   1.4916
 MJD  CAY  C  CR56  0   0.356  -4.6661   0.6958   0.1023
 MJD  OBC  O  O     0  -0.461  -5.1752   1.8132  -0.4832
 MJD  CBD  C  CR5   0   0.731  -4.9176   2.8075   0.4007
 MJD  NBF  N  NH1   0  -0.676  -5.2913   4.0277   0.0481
 MJD  CBG  C  CH1   0  -0.101  -5.1619   5.1793   0.9351
 MJD  CBU  C  CH3   0  -0.672  -5.1481   6.4409   0.0868
 MJD  CBN  C  CH3   0  -0.651  -6.2701   5.2038   1.9802
 MJD  H1   H  HCH1  0   0.264   6.5121   4.0399  -0.6502
 MJD  H2   H  HCH2  0   0.250   6.6764   2.8299  -3.0124
 MJD  H3   H  HCH2  0   0.255   7.1735   1.8276  -1.6496
 MJD  H4   H  HCH1  0   0.260   5.3188   0.5554  -2.8099
 MJD  H5   H  HCH2  0   0.216   4.5406   2.5261  -4.0535
 MJD  H6   H  HCH2  0   0.236   3.1867   1.7222  -3.2684
 MJD  H7   H  HCH1  0   0.232   4.9042   5.1066  -2.1262
 MJD  H8   H  HCH2  0   0.226   4.1393   3.8374   1.4413
 MJD  H9   H  HCH2  0   0.226   2.9398   2.9717   0.4837
 MJD  H10  H  HCH1  0   0.276   5.6790   2.2442   0.7976
 MJD  H11  H  HCH1  0   0.268   5.2352   0.4006  -0.4265
 MJD  H12  H  HNH1  0   0.392   1.0472   0.4772  -0.3845
 MJD  H13  H  HCH1  0   0.276   1.4640  -2.4465  -0.4178
 MJD  H14  H  HCH2  0   0.253   0.0264  -0.8520   1.7661
 MJD  H15  H  HCH2  0   0.276   0.3540  -2.5786   1.7624
 MJD  H16  H  HCR6  0   0.274   2.6829  -3.4278   2.0223
 MJD  H17  H  HCR6  0   0.301   5.6155  -0.6798   3.5279
 MJD  H18  H  HCR6  0   0.278   1.7659   0.7635   2.3055
 MJD  H19  H  HCH1  0   0.261  -0.2522  -1.7090  -1.8946
 MJD  H20  H  HOH1  0   0.450  -1.6592  -0.5287   0.2355
 MJD  H21  H  HCH2  0   0.275  -0.5833  -3.8309  -0.7327
 MJD  H22  H  HCH2  0   0.271  -1.3479  -3.0621   0.6201
 MJD  H23  H  HCH2  0   0.264  -3.6217  -3.0269  -2.8626
 MJD  H24  H  HCH2  0   0.254  -2.0297  -2.3228  -2.9593
 MJD  H25  H  HCH1  0   0.226  -0.9985  -4.5758  -2.8640
 MJD  H26  H  HCH3  0   0.218  -3.8688  -5.6273  -2.8329
 MJD  H27  H  HCH3  0   0.231  -2.4162  -6.6068  -3.0377
 MJD  H28  H  HCH3  0   0.225  -2.7068  -5.7767  -1.5148
 MJD  H29  H  HCH3  0   0.229  -1.5793  -3.5471  -5.0476
 MJD  H30  H  HCH3  0   0.234  -1.7209  -5.3019  -5.1152
 MJD  H31  H  HCH3  0   0.218  -3.1704  -4.3080  -4.9937
 MJD  H32  H  HCR6  0   0.300  -5.0701  -0.8409  -1.3458
 MJD  H33  H  HCR6  0   0.293  -3.0907  -1.9482   2.3349
 MJD  H34  H  HCR6  0   0.278  -3.1353   0.3922   3.1188
 MJD  H35  H  HNH1  0   0.411  -5.8569   4.1270  -0.7819
 MJD  H36  H  HCH1  0   0.254  -4.1989   5.0860   1.4412
 MJD  H37  H  HCH3  0   0.230  -6.0842   6.5529  -0.4647
 MJD  H38  H  HCH3  0   0.244  -5.0332   7.3176   0.7229
 MJD  H39  H  HCH3  0   0.245  -4.3261   6.4298  -0.6287
 MJD  H40  H  HCH3  0   0.238  -6.2572   4.3009   2.5903
 MJD  H41  H  HCH3  0   0.235  -6.1433   6.0588   2.6446
 MJD  H42  H  HCH3  0   0.226  -7.2496   5.2858   1.5063

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
 MJD  CBG  CBU  single    1.520  0.020  1.520
 MJD  CBG  NBF  single    1.459  0.020  1.459
 MJD  CBG  CBN  single    1.523  0.020  1.523
 MJD  NBF  CBD  single    1.324  0.020  1.324
 MJD  CBD  NBE  aromatic  1.304  0.020  1.304
 MJD  CBD  OBC  aromatic  1.355  0.020  1.355
 MJD  NBE  CAZ  aromatic  1.371  0.020  1.371
 MJD  OBC  CAY  aromatic  1.360  0.020  1.360
 MJD  CAZ  CAY  aromatic  1.398  0.020  1.398
 MJD  CAZ  CBA  aromatic  1.389  0.020  1.389
 MJD  CAY  CAX  aromatic  1.367  0.020  1.367
 MJD  CBA  CBB  aromatic  1.391  0.020  1.391
 MJD  CAX  CAS  aromatic  1.397  0.020  1.397
 MJD  CBB  CAS  aromatic  1.395  0.020  1.395
 MJD  CAS  SAR  single    1.766  0.020  1.766
 MJD  SAR  OAU  double    1.454  0.020  1.454
 MJD  SAR  OAV  double    1.456  0.020  1.456
 MJD  SAR  NAQ  single    1.640  0.020  1.640
 MJD  CBP  NAQ  single    1.456  0.020  1.456
 MJD  CBP  CBQ  single    1.529  0.020  1.529
 MJD  NAQ  CAP  single    1.452  0.020  1.452
 MJD  CAP  CAT  single    1.530  0.020  1.530
 MJD  CBR  CBQ  single    1.525  0.020  1.525
 MJD  CBQ  CBS  single    1.523  0.020  1.523
 MJD  CAT  OBO  single    1.405  0.020  1.405
 MJD  CAT  CAO  single    1.537  0.020  1.537
 MJD  CAW  CAO  single    1.545  0.020  1.545
 MJD  CAW  CBH  single    1.501  0.020  1.501
 MJD  CBI  CBH  aromatic  1.391  0.020  1.391
 MJD  CBI  CBJ  aromatic  1.379  0.020  1.379
 MJD  FBV  CBJ  single    1.340  0.020  1.340
 MJD  CAO  NAN  single    1.444  0.020  1.444
 MJD  CBH  CBM  aromatic  1.392  0.020  1.392
 MJD  CBJ  CBK  aromatic  1.382  0.020  1.382
 MJD  CBM  CBL  aromatic  1.381  0.020  1.381
 MJD  CBK  CBL  aromatic  1.381  0.020  1.381
 MJD  NAN  CAL  single    1.352  0.020  1.352
 MJD  CBL  FBT  single    1.341  0.020  1.341
 MJD  OAM  CAL  double    1.211  0.020  1.211
 MJD  CAL  OAK  single    1.338  0.020  1.338
 MJD  OAK  CAF  single    1.418  0.020  1.418
 MJD  CAF  CAD  single    1.556  0.020  1.556
 MJD  CAF  CAG  single    1.537  0.020  1.537
 MJD  CAC  CAD  single    1.532  0.020  1.532
 MJD  CAC  OAB  single    1.431  0.020  1.431
 MJD  CAD  CAE  single    1.533  0.020  1.533
 MJD  CAG  CAJ  single    1.518  0.020  1.518
 MJD  CAG  CAH  single    1.524  0.020  1.524
 MJD  OAB  CAA  single    1.390  0.020  1.390
 MJD  CAJ  OAI  single    1.414  0.020  1.414
 MJD  CAE  CAH  single    1.517  0.020  1.517
 MJD  CAE  CAA  single    1.530  0.020  1.530
 MJD  CAA  OAI  single    1.410  0.020  1.410
 MJD  CAE  H1   single    0.970  0.020  1.090
 MJD  CAH  H2   single    0.970  0.020  1.090
 MJD  CAH  H3   single    0.970  0.020  1.090
 MJD  CAG  H4   single    0.970  0.020  1.090
 MJD  CAJ  H5   single    0.970  0.020  1.090
 MJD  CAJ  H6   single    0.970  0.020  1.090
 MJD  CAA  H7   single    0.970  0.020  1.090
 MJD  CAC  H8   single    0.970  0.020  1.090
 MJD  CAC  H9   single    0.970  0.020  1.090
 MJD  CAD  H10  single    0.970  0.020  1.090
 MJD  CAF  H11  single    0.970  0.020  1.090
 MJD  NAN  H12  single    0.890  0.020  1.040
 MJD  CAO  H13  single    0.970  0.020  1.090
 MJD  CAW  H14  single    0.970  0.020  1.090
 MJD  CAW  H15  single    0.970  0.020  1.090
 MJD  CBI  H16  single    0.930  0.020  1.080
 MJD  CBK  H17  single    0.930  0.020  1.080
 MJD  CBM  H18  single    0.930  0.020  1.080
 MJD  CAT  H19  single    0.970  0.020  1.090
 MJD  OBO  H20  single    0.850  0.020  0.980
 MJD  CAP  H21  single    0.970  0.020  1.090
 MJD  CAP  H22  single    0.970  0.020  1.090
 MJD  CBP  H23  single    0.970  0.020  1.090
 MJD  CBP  H24  single    0.970  0.020  1.090
 MJD  CBQ  H25  single    0.970  0.020  1.090
 MJD  CBS  H26  single    0.970  0.020  1.090
 MJD  CBS  H27  single    0.970  0.020  1.090
 MJD  CBS  H28  single    0.970  0.020  1.090
 MJD  CBR  H29  single    0.970  0.020  1.090
 MJD  CBR  H30  single    0.970  0.020  1.090
 MJD  CBR  H31  single    0.970  0.020  1.090
 MJD  CAX  H32  single    0.930  0.020  1.080
 MJD  CBB  H33  single    0.930  0.020  1.080
 MJD  CBA  H34  single    0.930  0.020  1.080
 MJD  NBF  H35  single    0.860  0.020  1.020
 MJD  CBG  H36  single    0.970  0.020  1.090
 MJD  CBU  H37  single    0.970  0.020  1.090
 MJD  CBU  H38  single    0.970  0.020  1.090
 MJD  CBU  H39  single    0.970  0.020  1.090
 MJD  CBN  H40  single    0.970  0.020  1.090
 MJD  CBN  H41  single    0.970  0.020  1.090
 MJD  CBN  H42  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
 MJD  H1   CAE  CAD  113.43  3.000
 MJD  H1   CAE  CAA  108.92  3.000
 MJD  CAD  CAE  CAA   99.43  3.000
 MJD  H1   CAE  CAH  114.38  3.000
 MJD  CAA  CAE  CAH  114.37  3.000
 MJD  CAD  CAE  CAH  105.39  3.000
 MJD  H3   CAH  H2   107.66  3.000
 MJD  H3   CAH  CAG  112.26  3.000
 MJD  H2   CAH  CAG  112.74  3.000
 MJD  H3   CAH  CAE  110.56  3.000
 MJD  H2   CAH  CAE  113.88  3.000
 MJD  CAG  CAH  CAE   99.70  3.000
 MJD  H4   CAG  CAF  112.01  3.000
 MJD  H4   CAG  CAJ  109.00  3.000
 MJD  CAF  CAG  CAJ  112.78  3.000
 MJD  H4   CAG  CAH  113.83  3.000
 MJD  CAJ  CAG  CAH  107.05  3.000
 MJD  CAF  CAG  CAH  102.01  3.000
 MJD  H6   CAJ  H5   106.91  3.000
 MJD  H6   CAJ  OAI  106.08  3.000
 MJD  H5   CAJ  OAI  110.98  3.000
 MJD  H6   CAJ  CAG  111.76  3.000
 MJD  H5   CAJ  CAG  108.19  3.000
 MJD  OAI  CAJ  CAG  112.78  3.000
 MJD  CAA  OAI  CAJ  120.70  3.000
 MJD  H7   CAA  OAB  108.11  3.000
 MJD  H7   CAA  OAI  109.75  3.000
 MJD  OAB  CAA  OAI  106.77  3.000
 MJD  H7   CAA  CAE  113.36  3.000
 MJD  OAI  CAA  CAE  114.28  3.000
 MJD  OAB  CAA  CAE  104.03  3.000
 MJD  CAC  OAB  CAA  108.04  3.000
 MJD  H9   CAC  H8   107.69  3.000
 MJD  H9   CAC  CAD  113.33  3.000
 MJD  H8   CAC  CAD  110.80  3.000
 MJD  H9   CAC  OAB  110.81  3.000
 MJD  H8   CAC  OAB  107.73  3.000
 MJD  CAD  CAC  OAB  106.37  3.000
 MJD  H10  CAD  CAF  108.99  3.000
 MJD  H10  CAD  CAC  110.09  3.000
 MJD  CAF  CAD  CAC  119.18  3.000
 MJD  H10  CAD  CAE  112.19  3.000
 MJD  CAC  CAD  CAE  103.10  3.000
 MJD  CAF  CAD  CAE  102.96  3.000
 MJD  H11  CAF  OAK  109.35  3.000
 MJD  H11  CAF  CAD  108.33  3.000
 MJD  OAK  CAF  CAD  111.37  3.000
 MJD  H11  CAF  CAG  108.66  3.000
 MJD  CAD  CAF  CAG  105.97  3.000
 MJD  OAK  CAF  CAG  112.99  3.000
 MJD  CAL  OAK  CAF  119.14  3.000
 MJD  NAN  CAL  OAM  125.50  3.000
 MJD  OAM  CAL  OAK  124.50  3.000
 MJD  NAN  CAL  OAK  109.99  3.000
 MJD  H12  NAN  CAO  116.22  3.000
 MJD  H12  NAN  CAL  117.21  3.000
 MJD  CAO  NAN  CAL  122.28  3.000
 MJD  H13  CAO  CAT  107.38  3.000
 MJD  H13  CAO  CAW  108.74  3.000
 MJD  CAT  CAO  CAW  113.57  3.000
 MJD  H13  CAO  NAN  107.80  3.000
 MJD  CAW  CAO  NAN  110.74  3.000
 MJD  CAT  CAO  NAN  108.41  3.000
 MJD  H15  CAW  H14  107.08  3.000
 MJD  H15  CAW  CBH  109.39  3.000
 MJD  H14  CAW  CBH  109.37  3.000
 MJD  H15  CAW  CAO  109.66  3.000
 MJD  H14  CAW  CAO  110.01  3.000
 MJD  CBH  CAW  CAO  111.24  3.000
 MJD  CBM  CBH  CBI  119.70  3.000
 MJD  CBM  CBH  CAW  120.19  3.000
 MJD  CBI  CBH  CAW  119.99  3.000
 MJD  H16  CBI  CBJ  120.24  3.000
 MJD  H16  CBI  CBH  120.80  3.000
 MJD  CBJ  CBI  CBH  118.96  3.000
 MJD  CBK  CBJ  FBV  118.18  3.000
 MJD  CBK  CBJ  CBI  122.93  3.000
 MJD  FBV  CBJ  CBI  118.89  3.000
 MJD  H17  CBK  CBL  121.69  3.000
 MJD  H17  CBK  CBJ  121.75  3.000
 MJD  CBL  CBK  CBJ  116.56  3.000
 MJD  CBM  CBL  FBT  118.84  3.000
 MJD  FBT  CBL  CBK  118.30  3.000
 MJD  CBM  CBL  CBK  122.86  3.000
 MJD  H18  CBM  CBL  120.12  3.000
 MJD  H18  CBM  CBH  120.89  3.000
 MJD  CBL  CBM  CBH  118.99  3.000
 MJD  H19  CAT  CAP  108.76  3.000
 MJD  H19  CAT  OBO  105.11  3.000
 MJD  CAP  CAT  OBO  113.39  3.000
 MJD  H19  CAT  CAO  105.73  3.000
 MJD  OBO  CAT  CAO  112.22  3.000
 MJD  CAP  CAT  CAO  111.11  3.000
 MJD  H20  OBO  CAT  110.33  3.000
 MJD  H22  CAP  H21  105.03  3.000
 MJD  H22  CAP  NAQ  108.77  3.000
 MJD  H21  CAP  NAQ  109.59  3.000
 MJD  H22  CAP  CAT  110.80  3.000
 MJD  H21  CAP  CAT  108.56  3.000
 MJD  NAQ  CAP  CAT  113.73  3.000
 MJD  SAR  NAQ  CBP  122.19  3.000
 MJD  CBP  NAQ  CAP  118.99  3.000
 MJD  SAR  NAQ  CAP  118.78  3.000
 MJD  H24  CBP  H23  106.06  3.000
 MJD  H24  CBP  CBQ  109.89  3.000
 MJD  H23  CBP  CBQ  109.39  3.000
 MJD  H24  CBP  NAQ  108.89  3.000
 MJD  H23  CBP  NAQ  109.18  3.000
 MJD  CBQ  CBP  NAQ  113.18  3.000
 MJD  H25  CBQ  CBR  107.67  3.000
 MJD  H25  CBQ  CBS  108.27  3.000
 MJD  CBR  CBQ  CBS  111.50  3.000
 MJD  H25  CBQ  CBP  108.52  3.000
 MJD  CBS  CBQ  CBP  111.88  3.000
 MJD  CBR  CBQ  CBP  108.87  3.000
 MJD  H28  CBS  H27  107.42  3.000
 MJD  H28  CBS  H26  107.77  3.000
 MJD  H27  CBS  H26  107.84  3.000
 MJD  H28  CBS  CBQ  111.91  3.000
 MJD  H27  CBS  CBQ  110.64  3.000
 MJD  H26  CBS  CBQ  111.07  3.000
 MJD  H31  CBR  H30  107.60  3.000
 MJD  H31  CBR  H29  107.77  3.000
 MJD  H30  CBR  H29  107.69  3.000
 MJD  H31  CBR  CBQ  111.07  3.000
 MJD  H30  CBR  CBQ  110.99  3.000
 MJD  H29  CBR  CBQ  111.54  3.000
 MJD  CAS  SAR  OAV  107.10  3.000
 MJD  OAV  SAR  OAU  119.24  3.000
 MJD  CAS  SAR  OAU  108.26  3.000
 MJD  OAV  SAR  NAQ  108.63  3.000
 MJD  OAU  SAR  NAQ  107.50  3.000
 MJD  CAS  SAR  NAQ  105.29  3.000
 MJD  CBB  CAS  CAX  122.28  3.000
 MJD  CBB  CAS  SAR  119.63  3.000
 MJD  CAX  CAS  SAR  117.89  3.000
 MJD  H32  CAX  CAY  122.36  3.000
 MJD  H32  CAX  CAS  122.66  3.000
 MJD  CAY  CAX  CAS  114.98  3.000
 MJD  H33  CBB  CBA  118.98  3.000
 MJD  H33  CBB  CAS  120.08  3.000
 MJD  CBA  CBB  CAS  120.94  3.000
 MJD  H34  CBA  CAZ  121.40  3.000
 MJD  H34  CBA  CBB  120.77  3.000
 MJD  CAZ  CBA  CBB  117.83  3.000
 MJD  CAY  CAZ  NBE  109.17  3.000
 MJD  CAY  CAZ  CBA  119.20  3.000
 MJD  NBE  CAZ  CBA  131.62  3.000
 MJD  CBD  NBE  CAZ  104.03  3.000
 MJD  OBC  CAY  CAZ  106.98  3.000
 MJD  CAZ  CAY  CAX  124.76  3.000
 MJD  OBC  CAY  CAX  128.26  3.000
 MJD  CBD  OBC  CAY  104.52  3.000
 MJD  NBF  CBD  OBC  116.67  3.000
 MJD  OBC  CBD  NBE  115.29  3.000
 MJD  NBF  CBD  NBE  128.02  3.000
 MJD  H35  NBF  CBG  118.16  3.000
 MJD  H35  NBF  CBD  117.89  3.000
 MJD  CBG  NBF  CBD  122.71  3.000
 MJD  H36  CBG  CBN  108.96  3.000
 MJD  H36  CBG  CBU  108.75  3.000
 MJD  CBN  CBG  CBU  112.09  3.000
 MJD  H36  CBG  NBF  107.00  3.000
 MJD  CBN  CBG  NBF  111.42  3.000
 MJD  CBU  CBG  NBF  108.45  3.000
 MJD  H39  CBU  H38  108.18  3.000
 MJD  H39  CBU  H37  108.42  3.000
 MJD  H38  CBU  H37  107.63  3.000
 MJD  H39  CBU  CBG  111.39  3.000
 MJD  H38  CBU  CBG  110.06  3.000
 MJD  H37  CBU  CBG  111.03  3.000
 MJD  H42  CBN  H41  108.07  3.000
 MJD  H42  CBN  H40  108.43  3.000
 MJD  H41  CBN  H40  107.89  3.000
 MJD  H42  CBN  CBG  110.87  3.000
 MJD  H41  CBN  CBG  110.25  3.000
 MJD  H40  CBN  CBG  111.23  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
 MJD  CONST_01  CBK  CBJ  CBI  CBH     0.00   0.0  0
 MJD  CONST_02  CBK  CBL  CBM  CBH     0.00   0.0  0
 MJD  CONST_03  CBL  CBM  CBH  CBI     0.00   0.0  0
 MJD  CONST_04  CBL  CBK  CBJ  CBI     0.00   0.0  0
 MJD  CONST_05  CBM  CBH  CBI  CBJ     0.00   0.0  0
 MJD  CONST_06  CBM  CBL  CBK  CBJ     0.00   0.0  0
 MJD  CONST_07  OBC  CAY  CAX  CAS   180.00   0.0  0
 MJD  CONST_08  CAZ  CAY  CAX  CAS     0.00   0.0  0
 MJD  CONST_09  CAZ  CBA  CBB  CAS     0.00   0.0  0
 MJD  CONST_10  CBD  OBC  CAY  CAX   180.00   0.0  0
 MJD  CONST_11  NBE  CAZ  CAY  CAX   180.00   0.0  0
 MJD  CONST_12  CBA  CAZ  CAY  CAX     0.00   0.0  0
 MJD  CONST_13  CBA  CBB  CAS  CAX     0.00   0.0  0
 MJD  CONST_14  NBE  CAZ  CBA  CBB   180.00   0.0  0
 MJD  CONST_15  CAY  CAZ  CBA  CBB     0.00   0.0  0
 MJD  CONST_16  CAY  CAX  CAS  CBB     0.00   0.0  0
 MJD  CONST_17  CBD  NBE  CAZ  CBA   180.00   0.0  0
 MJD  CONST_18  OBC  CAY  CAZ  CBA   180.00   0.0  0
 MJD  CONST_19  OBC  CBD  NBE  CAZ     0.00   0.0  0
 MJD  CONST_20  CBD  OBC  CAY  CAZ     0.00   0.0  0
 MJD  CONST_21  CAY  OBC  CBD  NBE     0.00   0.0  0
 MJD  CONST_22  OBC  CAY  CAZ  NBE     0.00   0.0  0
 MJD  CONST_23  CBD  NBE  CAZ  CAY     0.00   0.0  0
 MJD  CONST_24  CBJ  CBI  CBH  CAW   180.00   0.0  0
 MJD  CONST_25  CBL  CBM  CBH  CAW   180.00   0.0  0
 MJD  CONST_26  FBV  CBJ  CBI  CBH   180.00   0.0  0
 MJD  CONST_27  FBT  CBL  CBM  CBH   180.00   0.0  0
 MJD  CONST_28  FBT  CBL  CBK  CBJ   180.00   0.0  0
 MJD  CONST_29  CBL  CBK  CBJ  FBV   180.00   0.0  0
 MJD  CONST_30  CAY  CAX  CAS  SAR   180.00   0.0  0
 MJD  CONST_31  CBA  CBB  CAS  SAR   180.00   0.0  0
 MJD  CONST_32  NBF  CBD  NBE  CAZ   180.00   0.0  0
 MJD  CONST_33  NBF  CBD  OBC  CAY   180.00   0.0  0
 MJD  CONST_34  H18  CBM  CBH  CBI   180.00   0.0  0
 MJD  CONST_35  H17  CBK  CBJ  CBI   180.00   0.0  0
 MJD  CONST_36  H16  CBI  CBJ  CBK   180.00   0.0  0
 MJD  CONST_37  H34  CBA  CBB  CAS   180.00   0.0  0
 MJD  CONST_38  H33  CBB  CAS  CAX   180.00   0.0  0
 MJD  CONST_39  H32  CAX  CAS  CBB   180.00   0.0  0
 MJD  CONST_40  CBG  NBF  CBD  NBE     0.00   0.0  0
 MJD  CONST_41  CBG  NBF  CBD  OBC   180.00   0.0  0
 MJD  CONST_42  H35  NBF  CBD  NBE   180.00   0.0  0
 MJD  Var_01    CAD  CAC  OAB  CAA    17.39  30.0  1
 MJD  Var_02    H5   CAJ  OAI  CAA   -86.91  30.0  3
 MJD  Var_03    CBI  CBH  CAW  CAO   -83.99  30.0  2
 MJD  Var_04    CAX  CAS  SAR  NAQ    80.58  30.0  1
 MJD  Var_05    NAN  CAL  OAK  CAF   177.86  30.0  1
 MJD  Var_06    CAS  SAR  NAQ  CAP    71.49  30.0  3
 MJD  Var_07    CBU  CBG  NBF  CBD   157.95  30.0  1
 MJD  Var_08    CAO  NAN  CAL  OAK  -161.45  30.0  2
 MJD  Var_09    SAR  NAQ  CAP  CAT  -116.58  30.0  2
 MJD  Var_10    CBQ  CBP  NAQ  CAP    71.77  30.0  2
 MJD  Var_11    CBR  CBQ  CBP  NAQ  -178.23  30.0  3
 MJD  Var_12    H29  CBR  CBQ  CBP    57.37  30.0  3
 MJD  Var_13    H26  CBS  CBQ  CBP    59.63  30.0  3
 MJD  Var_14    H37  CBU  CBG  NBF    62.01  30.0  3
 MJD  Var_15    H40  CBN  CBG  NBF    59.17  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
 MJD  chir_01  CAE  CAD  CAH  CAA  negativ
 MJD  chir_02  CAG  CAH  CAJ  CAF  positiv
 MJD  chir_03  CAA  OAB  OAI  CAE  positiv
 MJD  chir_04  CAD  CAE  CAC  CAF  negativ
 MJD  chir_05  CAF  OAK  CAD  CAG  positiv
 MJD  chir_06  CAO  NAN  CAW  CAT  negativ
 MJD  chir_07  CAT  OBO  CAO  CAP  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
 MJD  plan-1  CAW  0.020
 MJD  plan-1  CBH  0.020
 MJD  plan-1  CBI  0.020
 MJD  plan-1  CBJ  0.020
 MJD  plan-1  FBV  0.020
 MJD  plan-1  CBK  0.020
 MJD  plan-1  CBL  0.020
 MJD  plan-1  FBT  0.020
 MJD  plan-1  CBM  0.020
 MJD  plan-1  H16  0.020
 MJD  plan-1  H17  0.020
 MJD  plan-1  H18  0.020
 MJD  plan-2  SAR  0.020
 MJD  plan-2  CAS  0.020
 MJD  plan-2  CAX  0.020
 MJD  plan-2  CBB  0.020
 MJD  plan-2  CBA  0.020
 MJD  plan-2  CAZ  0.020
 MJD  plan-2  NBE  0.020
 MJD  plan-2  CAY  0.020
 MJD  plan-2  OBC  0.020
 MJD  plan-2  CBD  0.020
 MJD  plan-2  NBF  0.020
 MJD  plan-2  H32  0.020
 MJD  plan-2  H33  0.020
 MJD  plan-2  H34  0.020
 MJD  plan-3  CBD  0.020
 MJD  plan-3  NBF  0.020
 MJD  plan-3  CBG  0.020
 MJD  plan-3  H35  0.020
 MJD  plan-4  OAK  0.020
 MJD  plan-4  CAL  0.020
 MJD  plan-4  OAM  0.020
 MJD  plan-4  NAN  0.020

