# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 20:56:43 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 2-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCC(CCCCCC)(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O
#
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
 37X  37X  '2-[(beta-L-glucopyranosyloxy)methyl]-2-hexyloctyl beta-L-glucopyranoside'  ligand  91  39  .  2022-07-22  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_37X
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
 37X  OAL  O  OH1   0  -0.670   5.0196  -1.3512   3.2549
 37X  OAN  O  OH1   0  -0.673   6.3516   3.0079  -0.7354
 37X  C1   C  CH1   0   0.302  -3.4167  -1.0003   0.3830
 37X  O1   O  O2    0  -0.501  -2.3713  -0.4340  -0.3097
 37X  C2   C  CH1   0  -0.031  -4.2633  -1.8172  -0.5881
 37X  O2   O  OH1   0  -0.666  -3.5393  -2.8972  -1.1251
 37X  C3   C  CH1   0  -0.009  -5.4528  -2.3887   0.1694
 37X  O3   O  OH1   0  -0.672  -6.3655  -3.0422  -0.6798
 37X  C4   C  CH1   0   0.032  -6.2131  -1.2809   0.8901
 37X  O4   O  OH1   0  -0.671  -7.2038  -1.8094   1.7362
 37X  C5   C  CH1   0  -0.016  -5.2503  -0.4562   1.7483
 37X  O5   O  O2    0  -0.495  -4.1912   0.0251   0.9476
 37X  C6   C  CH2   0  -0.156  -5.9397   0.7384   2.3729
 37X  O6   O  OH1   0  -0.670  -5.0280   1.4017   3.2155
 37X  OAP  O  OH1   0  -0.665   3.5211   2.8682  -1.1617
 37X  CBC  C  CH3   0  -0.662  -0.0964  -7.6363  -1.3512
 37X  CBD  C  CH3   0  -0.662   0.0845   7.6290  -1.2918
 37X  CBE  C  CH2   0  -0.419   0.0350  -6.2814  -2.0336
 37X  CBF  C  CH2   0  -0.419  -0.0465   6.2805  -1.9868
 37X  CBG  C  CH2   0  -0.406   0.0225  -5.1216  -1.0455
 37X  CBH  C  CH2   0  -0.406  -0.0342   5.1120  -1.0089
 37X  CBI  C  CH2   0  -0.410   0.1244  -3.7557  -1.7117
 37X  CBJ  C  CH2   0  -0.410  -0.1393   3.7517  -1.6861
 37X  CBK  C  CH2   0  -0.447   0.1018  -2.6058  -0.7109
 37X  CBL  C  CH2   0  -0.447  -0.1133   2.5945  -0.6937
 37X  CBP  C  CH2   0  -0.156   5.9258  -0.7154   2.3859
 37X  CBQ  C  CH2   0  -0.401   0.1097  -1.2428  -1.3948
 37X  CBR  C  CH2   0  -0.400  -0.1299   1.2358  -1.3860
 37X  CBS  C  CH2   0  -0.151  -1.2170  -0.1291   0.4484
 37X  OBV  O  O2    0  -0.501   2.3567   0.4138  -0.3155
 37X  OBX  O  O2    0  -0.495   4.1756  -0.0246   0.9515
 37X  OCB  O  OH1   0  -0.671   7.1930   1.8198   1.7009
 37X  CCF  C  CH1   0  -0.016   5.2374   0.4691   1.7412
 37X  CCH  C  CH1   0  -0.010   5.4394   2.3741   0.1295
 37X  CCJ  C  CH1   0   0.302   3.4006   0.9912   0.3704
 37X  CCL  C  CH1   0  -0.031   4.2454   1.7943  -0.6136
 37X  CCM  C  CT    0  -0.174  -0.0081  -0.0066  -0.4827
 37X  CCQ  C  CH1   0   0.032   6.1992   1.2777   0.8670
 37X  H1   H  HOH1  0   0.457   5.4895  -2.0578   3.7062
 37X  H2   H  HOH1  0   0.457   5.9514   3.8180  -1.0662
 37X  H3   H  HCH1  0   0.185  -3.0408  -1.6642   1.1848
 37X  H4   H  HCH1  0   0.223  -4.6281  -1.1465  -1.3807
 37X  H5   H  HOH1  0   0.457  -2.8612  -2.5460  -1.7102
 37X  H6   H  HCH1  0   0.216  -5.0660  -3.0823   0.9334
 37X  H7   H  HOH1  0   0.457  -5.9596  -3.8519  -1.0046
 37X  H8   H  HCH1  0   0.212  -6.6557  -0.6147   0.1321
 37X  H9   H  HOH1  0   0.455  -7.8085  -2.3344   1.2013
 37X  H10  H  HCH1  0   0.223  -4.8546  -1.1031   2.5490
 37X  H11  H  HCH2  0   0.196  -6.3065   1.3940   1.5704
 37X  H12  H  HCH2  0   0.213  -6.8167   0.3834   2.9236
 37X  H13  H  HOH1  0   0.457  -5.4956   2.1217   3.6476
 37X  H14  H  HOH1  0   0.457   2.8392   2.5119  -1.7393
 37X  H15  H  HCH3  0   0.215  -1.0329  -7.7050  -0.7941
 37X  H16  H  HCH3  0   0.226  -0.0796  -8.4546  -2.0719
 37X  H17  H  HCH3  0   0.215   0.7183  -7.8021  -0.6432
 37X  H18  H  HCH3  0   0.226   0.0682   8.4541  -2.0048
 37X  H19  H  HCH3  0   0.215  -0.7308   7.7883  -0.5830
 37X  H20  H  HCH3  0   0.215   1.0206   7.6926  -0.7333
 37X  H21  H  HCH2  0   0.210   0.9600  -6.2504  -2.6177
 37X  H22  H  HCH2  0   0.210  -0.7812  -6.1523  -2.7511
 37X  H23  H  HCH2  0   0.210  -0.9715   6.2546  -2.5713
 37X  H24  H  HCH2  0   0.210   0.7698   6.1578  -2.7052
 37X  H25  H  HCH2  0   0.206  -0.8979  -5.1626  -0.4516
 37X  H26  H  HCH2  0   0.207   0.8469  -5.2427  -0.3339
 37X  H27  H  HCH2  0   0.206   0.8872   5.1467  -0.4161
 37X  H28  H  HCH2  0   0.207  -0.8572   5.2285  -0.2950
 37X  H29  H  HCH2  0   0.213   1.0389  -3.7034  -2.3128
 37X  H30  H  HCH2  0   0.202  -0.7050  -3.6383  -2.4189
 37X  H31  H  HCH2  0   0.213  -1.0564   3.7048  -2.2836
 37X  H32  H  HCH2  0   0.202   0.6876   3.6387  -2.3968
 37X  H33  H  HCH2  0   0.214  -0.7879  -2.7117  -0.0833
 37X  H34  H  HCH2  0   0.220   0.9592  -2.7044  -0.0380
 37X  H35  H  HCH2  0   0.213   0.7814   2.6947  -0.0722
 37X  H36  H  HCH2  0   0.221  -0.9653   2.6913  -0.0137
 37X  H37  H  HCH2  0   0.213   6.8117  -0.3544   2.9183
 37X  H38  H  HCH2  0   0.196   6.2786  -1.3925   1.5950
 37X  H39  H  HCH2  0   0.227   1.0218  -1.1489  -1.9931
 37X  H40  H  HCH2  0   0.220  -0.7107  -1.2077  -2.1188
 37X  H41  H  HCH2  0   0.228  -1.0477   1.1479  -1.9764
 37X  H42  H  HCH2  0   0.219   0.6835   1.2035  -2.1180
 37X  H43  H  HCH2  0   0.234  -1.3584   0.8011   1.0102
 37X  H44  H  HCH2  0   0.223  -1.0406  -0.9203   1.1893
 37X  H45  H  HCH2  0   0.234   1.3452  -0.8226   1.0032
 37X  H46  H  HCH2  0   0.223   1.0315   0.8988   1.1893
 37X  H47  H  HOH1  0   0.454   7.7856   2.3494   1.1572
 37X  H48  H  HCH1  0   0.223   4.8449   1.1302   2.5319
 37X  H49  H  HCH1  0   0.216   5.0587   3.0835   0.8820
 37X  H50  H  HCH1  0   0.185   3.0226   1.6666   1.1614
 37X  H51  H  HCH1  0   0.223   4.6057   1.1123  -1.3987
 37X  H52  H  HCH1  0   0.212   6.6394   0.5982   0.1192
 37X  CBT  C  CH2   0  -0.151   1.2039   0.1098   0.4452

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
 37X  O4   C4   single  1.406  0.020  1.406
 37X  O3   C3   single  1.408  0.020  1.408
 37X  C3   C4   single  1.525  0.020  1.525
 37X  C3   C2   single  1.522  0.020  1.522
 37X  C4   C5   single  1.531  0.020  1.531
 37X  O6   C6   single  1.407  0.020  1.407
 37X  O2   C2   single  1.407  0.020  1.407
 37X  C5   C6   single  1.514  0.020  1.514
 37X  C5   O5   single  1.412  0.020  1.412
 37X  C2   C1   single  1.526  0.020  1.526
 37X  CBC  CBE  single  1.523  0.020  1.523
 37X  CBE  CBG  single  1.524  0.020  1.524
 37X  C1   O5   single  1.404  0.020  1.404
 37X  C1   O1   single  1.376  0.020  1.376
 37X  CBG  CBI  single  1.523  0.020  1.523
 37X  O1   CBS  single  1.414  0.020  1.414
 37X  CBI  CBK  single  1.525  0.020  1.525
 37X  CBS  CCM  single  1.531  0.020  1.531
 37X  CBK  CBQ  single  1.525  0.020  1.525
 37X  CBQ  CCM  single  1.541  0.020  1.541
 37X  CCM  CBT  single  1.531  0.020  1.531
 37X  CCM  CBR  single  1.541  0.020  1.541
 37X  CBT  OBV  single  1.414  0.020  1.414
 37X  CBR  CBL  single  1.525  0.020  1.525
 37X  OBV  CCJ  single  1.376  0.020  1.376
 37X  OAP  CCL  single  1.406  0.020  1.406
 37X  CCL  CCJ  single  1.525  0.020  1.525
 37X  CCL  CCH  single  1.521  0.020  1.521
 37X  OAN  CCH  single  1.408  0.020  1.408
 37X  CCJ  OBX  single  1.404  0.020  1.404
 37X  CBL  CBJ  single  1.525  0.020  1.525
 37X  OBX  CCF  single  1.412  0.020  1.412
 37X  CCH  CCQ  single  1.524  0.020  1.524
 37X  CCQ  CCF  single  1.531  0.020  1.531
 37X  CCQ  OCB  single  1.406  0.020  1.406
 37X  CBJ  CBH  single  1.523  0.020  1.523
 37X  CCF  CBP  single  1.514  0.020  1.514
 37X  CBP  OAL  single  1.407  0.020  1.407
 37X  CBH  CBF  single  1.524  0.020  1.524
 37X  CBF  CBD  single  1.523  0.020  1.523
 37X  OAL  H1   single  0.850  0.020  0.980
 37X  OAN  H2   single  0.850  0.020  0.980
 37X  C1   H3   single  0.970  0.020  1.090
 37X  C2   H4   single  0.970  0.020  1.090
 37X  O2   H5   single  0.850  0.020  0.980
 37X  C3   H6   single  0.970  0.020  1.090
 37X  O3   H7   single  0.850  0.020  0.980
 37X  C4   H8   single  0.970  0.020  1.090
 37X  O4   H9   single  0.850  0.020  0.980
 37X  C5   H10  single  0.970  0.020  1.090
 37X  C6   H11  single  0.970  0.020  1.090
 37X  C6   H12  single  0.970  0.020  1.090
 37X  O6   H13  single  0.850  0.020  0.980
 37X  OAP  H14  single  0.850  0.020  0.980
 37X  CBC  H15  single  0.970  0.020  1.090
 37X  CBC  H16  single  0.970  0.020  1.090
 37X  CBC  H17  single  0.970  0.020  1.090
 37X  CBD  H18  single  0.970  0.020  1.090
 37X  CBD  H19  single  0.970  0.020  1.090
 37X  CBD  H20  single  0.970  0.020  1.090
 37X  CBE  H21  single  0.970  0.020  1.090
 37X  CBE  H22  single  0.970  0.020  1.090
 37X  CBF  H23  single  0.970  0.020  1.090
 37X  CBF  H24  single  0.970  0.020  1.090
 37X  CBG  H25  single  0.970  0.020  1.090
 37X  CBG  H26  single  0.970  0.020  1.090
 37X  CBH  H27  single  0.970  0.020  1.090
 37X  CBH  H28  single  0.970  0.020  1.090
 37X  CBI  H29  single  0.970  0.020  1.090
 37X  CBI  H30  single  0.970  0.020  1.090
 37X  CBJ  H31  single  0.970  0.020  1.090
 37X  CBJ  H32  single  0.970  0.020  1.090
 37X  CBK  H33  single  0.970  0.020  1.090
 37X  CBK  H34  single  0.970  0.020  1.090
 37X  CBL  H35  single  0.970  0.020  1.090
 37X  CBL  H36  single  0.970  0.020  1.090
 37X  CBP  H37  single  0.970  0.020  1.090
 37X  CBP  H38  single  0.970  0.020  1.090
 37X  CBQ  H39  single  0.970  0.020  1.090
 37X  CBQ  H40  single  0.970  0.020  1.090
 37X  CBR  H41  single  0.970  0.020  1.090
 37X  CBR  H42  single  0.970  0.020  1.090
 37X  CBS  H43  single  0.970  0.020  1.090
 37X  CBS  H44  single  0.970  0.020  1.090
 37X  CBT  H45  single  0.970  0.020  1.090
 37X  CBT  H46  single  0.970  0.020  1.090
 37X  OCB  H47  single  0.850  0.020  0.980
 37X  CCF  H48  single  0.970  0.020  1.090
 37X  CCH  H49  single  0.970  0.020  1.090
 37X  CCJ  H50  single  0.970  0.020  1.090
 37X  CCL  H51  single  0.970  0.020  1.090
 37X  CCQ  H52  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
 37X  H1   OAL  CBP  107.89  3.000
 37X  H2   OAN  CCH  108.71  3.000
 37X  H3   C1   O5   109.52  3.000
 37X  H3   C1   C2   109.17  3.000
 37X  O5   C1   C2   109.94  3.000
 37X  H3   C1   O1   110.71  3.000
 37X  O5   C1   O1   108.73  3.000
 37X  C2   C1   O1   108.76  3.000
 37X  CBS  O1   C1   116.04  3.000
 37X  H4   C2   C3   109.17  3.000
 37X  H4   C2   O2   111.32  3.000
 37X  C3   C2   O2   107.70  3.000
 37X  H4   C2   C1   108.43  3.000
 37X  O2   C2   C1   111.62  3.000
 37X  C3   C2   C1   108.54  3.000
 37X  H5   O2   C2   108.34  3.000
 37X  H6   C3   C4   107.74  3.000
 37X  H6   C3   O3   110.71  3.000
 37X  C4   C3   O3   107.41  3.000
 37X  H6   C3   C2   107.89  3.000
 37X  C4   C3   C2   110.63  3.000
 37X  O3   C3   C2   112.39  3.000
 37X  H7   O3   C3   108.71  3.000
 37X  H8   C4   C5   108.21  3.000
 37X  H8   C4   O4   110.99  3.000
 37X  C5   C4   O4   107.96  3.000
 37X  H8   C4   C3   108.33  3.000
 37X  C5   C4   C3   110.05  3.000
 37X  O4   C4   C3   111.27  3.000
 37X  H9   O4   C4   108.25  3.000
 37X  H10  C5   C6   109.07  3.000
 37X  H10  C5   O5   110.03  3.000
 37X  C6   C5   O5   107.84  3.000
 37X  H10  C5   C4   108.46  3.000
 37X  O5   C5   C4   109.72  3.000
 37X  C6   C5   C4   111.71  3.000
 37X  C5   O5   C1   113.14  3.000
 37X  H12  C6   H11  107.06  3.000
 37X  H12  C6   O6   111.75  3.000
 37X  H11  C6   O6   111.85  3.000
 37X  H12  C6   C5   108.44  3.000
 37X  H11  C6   C5   108.74  3.000
 37X  O6   C6   C5   108.89  3.000
 37X  H13  O6   C6   107.88  3.000
 37X  H14  OAP  CCL  108.43  3.000
 37X  H17  CBC  H16  107.64  3.000
 37X  H17  CBC  H15  107.43  3.000
 37X  H16  CBC  H15  107.65  3.000
 37X  H17  CBC  CBE  111.18  3.000
 37X  H16  CBC  CBE  111.73  3.000
 37X  H15  CBC  CBE  111.02  3.000
 37X  H20  CBD  H19  107.43  3.000
 37X  H20  CBD  H18  107.65  3.000
 37X  H19  CBD  H18  107.63  3.000
 37X  H20  CBD  CBF  111.02  3.000
 37X  H19  CBD  CBF  111.18  3.000
 37X  H18  CBD  CBF  111.74  3.000
 37X  H22  CBE  H21  106.09  3.000
 37X  H22  CBE  CBG  109.23  3.000
 37X  H21  CBE  CBG  109.35  3.000
 37X  H22  CBE  CBC  109.54  3.000
 37X  H21  CBE  CBC  109.71  3.000
 37X  CBG  CBE  CBC  112.70  3.000
 37X  H24  CBF  H23  106.09  3.000
 37X  H24  CBF  CBH  109.23  3.000
 37X  H23  CBF  CBH  109.35  3.000
 37X  H24  CBF  CBD  109.56  3.000
 37X  H23  CBF  CBD  109.72  3.000
 37X  CBH  CBF  CBD  112.68  3.000
 37X  H26  CBG  H25  106.01  3.000
 37X  H26  CBG  CBI  109.44  3.000
 37X  H25  CBG  CBI  109.07  3.000
 37X  H26  CBG  CBE  109.32  3.000
 37X  H25  CBG  CBE  109.25  3.000
 37X  CBI  CBG  CBE  113.48  3.000
 37X  H28  CBH  H27  106.00  3.000
 37X  H28  CBH  CBJ  109.44  3.000
 37X  H27  CBH  CBJ  109.07  3.000
 37X  H28  CBH  CBF  109.30  3.000
 37X  H27  CBH  CBF  109.24  3.000
 37X  CBJ  CBH  CBF  113.52  3.000
 37X  H30  CBI  H29  105.81  3.000
 37X  H30  CBI  CBK  109.35  3.000
 37X  H29  CBI  CBK  109.67  3.000
 37X  H30  CBI  CBG  109.13  3.000
 37X  H29  CBI  CBG  109.80  3.000
 37X  CBK  CBI  CBG  112.85  3.000
 37X  H32  CBJ  H31  105.86  3.000
 37X  H32  CBJ  CBL  109.33  3.000
 37X  H31  CBJ  CBL  109.68  3.000
 37X  H32  CBJ  CBH  109.16  3.000
 37X  H31  CBJ  CBH  109.78  3.000
 37X  CBL  CBJ  CBH  112.79  3.000
 37X  H34  CBK  H33  106.00  3.000
 37X  H34  CBK  CBQ  110.62  3.000
 37X  H33  CBK  CBQ  110.37  3.000
 37X  H34  CBK  CBI  108.91  3.000
 37X  H33  CBK  CBI  108.40  3.000
 37X  CBQ  CBK  CBI  112.31  3.000
 37X  H36  CBL  H35  106.00  3.000
 37X  H36  CBL  CBR  110.63  3.000
 37X  H35  CBL  CBR  110.39  3.000
 37X  H36  CBL  CBJ  108.90  3.000
 37X  H35  CBL  CBJ  108.31  3.000
 37X  CBR  CBL  CBJ  112.37  3.000
 37X  H38  CBP  H37  107.06  3.000
 37X  H38  CBP  CCF  108.75  3.000
 37X  H37  CBP  CCF  108.49  3.000
 37X  H38  CBP  OAL  111.88  3.000
 37X  H37  CBP  OAL  111.69  3.000
 37X  CCF  CBP  OAL  108.88  3.000
 37X  H40  CBQ  H39  105.08  3.000
 37X  H40  CBQ  CCM  107.97  3.000
 37X  H39  CBQ  CCM  108.57  3.000
 37X  H40  CBQ  CBK  108.74  3.000
 37X  H39  CBQ  CBK  109.03  3.000
 37X  CCM  CBQ  CBK  116.82  3.000
 37X  H42  CBR  H41  105.06  3.000
 37X  H42  CBR  CCM  108.02  3.000
 37X  H41  CBR  CCM  108.52  3.000
 37X  H42  CBR  CBL  108.77  3.000
 37X  H41  CBR  CBL  109.00  3.000
 37X  CCM  CBR  CBL  116.83  3.000
 37X  H44  CBS  H43  106.64  3.000
 37X  H44  CBS  CCM  109.95  3.000
 37X  H43  CBS  CCM  110.23  3.000
 37X  H44  CBS  O1   109.72  3.000
 37X  H43  CBS  O1   110.63  3.000
 37X  CCM  CBS  O1   109.62  3.000
 37X  CCJ  OBV  CBT  116.13  3.000
 37X  CCJ  OBX  CCF  113.18  3.000
 37X  H47  OCB  CCQ  108.19  3.000
 37X  H48  CCF  CCQ  108.45  3.000
 37X  H48  CCF  OBX  110.06  3.000
 37X  CCQ  CCF  OBX  109.73  3.000
 37X  H48  CCF  CBP  109.00  3.000
 37X  CCQ  CCF  CBP  111.76  3.000
 37X  OBX  CCF  CBP  107.84  3.000
 37X  H49  CCH  CCQ  107.75  3.000
 37X  H49  CCH  CCL  107.93  3.000
 37X  CCQ  CCH  CCL  110.70  3.000
 37X  H49  CCH  OAN  110.70  3.000
 37X  CCQ  CCH  OAN  107.34  3.000
 37X  CCL  CCH  OAN  112.33  3.000
 37X  H50  CCJ  CCL  109.20  3.000
 37X  H50  CCJ  OBX  109.53  3.000
 37X  CCL  CCJ  OBX  110.02  3.000
 37X  H50  CCJ  OBV  110.69  3.000
 37X  OBX  CCJ  OBV  108.76  3.000
 37X  CCL  CCJ  OBV  108.63  3.000
 37X  H51  CCL  CCJ  108.37  3.000
 37X  H51  CCL  CCH  109.13  3.000
 37X  CCJ  CCL  CCH  108.67  3.000
 37X  H51  CCL  OAP  111.34  3.000
 37X  CCH  CCL  OAP  107.67  3.000
 37X  CCJ  CCL  OAP  111.60  3.000
 37X  CBT  CCM  CBS  105.22  3.000
 37X  CBT  CCM  CBR  110.89  3.000
 37X  CBS  CCM  CBR  111.02  3.000
 37X  CBR  CCM  CBQ  107.82  3.000
 37X  CBT  CCM  CBQ  111.06  3.000
 37X  CBS  CCM  CBQ  110.87  3.000
 37X  H52  CCQ  CCH  108.32  3.000
 37X  H52  CCQ  CCF  108.23  3.000
 37X  CCH  CCQ  CCF  110.06  3.000
 37X  H52  CCQ  OCB  110.97  3.000
 37X  CCF  CCQ  OCB  108.00  3.000
 37X  CCH  CCQ  OCB  111.22  3.000
 37X  H46  CBT  H45  106.65  3.000
 37X  H46  CBT  CCM  109.94  3.000
 37X  H45  CBT  CCM  110.25  3.000
 37X  H46  CBT  OBV  109.76  3.000
 37X  H45  CBT  OBV  110.59  3.000
 37X  CCM  CBT  OBV  109.61  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
 37X  Var_01  CCM  CBS  O1   C1    159.30  30.0  3
 37X  Var_02  CCM  CBT  OBV  CCJ   158.49  30.0  2
 37X  Var_03  CBQ  CCM  CBS  O1    -51.54  30.0  3
 37X  Var_04  CBI  CBG  CBE  CBC  -178.82  30.0  3
 37X  Var_05  CBJ  CBH  CBF  CBD  -178.98  30.0  1
 37X  Var_06  CBK  CBI  CBG  CBE   179.64  30.0  3
 37X  Var_07  CBL  CBJ  CBH  CBF   179.50  30.0  1
 37X  Var_08  CBQ  CBK  CBI  CBG  -176.15  30.0  3
 37X  Var_09  CBR  CBL  CBJ  CBH  -176.37  30.0  1
 37X  Var_10  CCM  CBQ  CBK  CBI   175.98  30.0  3
 37X  Var_11  CCM  CBR  CBL  CBJ   175.91  30.0  1
 37X  Var_12  CBS  CCM  CBQ  CBK   -52.36  30.0  3
 37X  Var_13  OBV  CBT  CCM  CBQ    68.03  30.0  3
 37X  Var_14  H15  CBC  CBE  CBG    60.17  30.0  3
 37X  Var_15  H18  CBD  CBF  CBH  -179.67  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
 37X  chir_01  C1   C2   O5   O1   positiv
 37X  chir_02  C2   O2   C1   C3   positiv
 37X  chir_03  C3   O3   C2   C4   negativ
 37X  chir_04  C4   O4   C5   C3   negativ
 37X  chir_05  C5   O5   C4   C6   positiv
 37X  chir_06  CCF  OBX  CCQ  CBP  positiv
 37X  chir_07  CCH  OAN  CCQ  CCL  positiv
 37X  chir_08  CCJ  OBV  OBX  CCL  negativ
 37X  chir_09  CCL  OAP  CCJ  CCH  positiv
 37X  chir_10  CCQ  OCB  CCH  CCF  positiv

