# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 22:06:14 2022
#   Inital geometry file: a 169 line input string
#   Ligand name: (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC(=C2[C@@H](CCCCc3cn(C[C@@H]4[C@@H](O)[C@H](O)[C@@H](O)[C@@H]5O[C@H]45)nn3)c6n(c(C)cc6C)[B](F)(F)N12)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 Q65  Q65  (1~{S},2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[4-[4-[(12~{R})-2,2-bis(fluoranyl)-4,6,10,12-tetramethyl-1,3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-4,6,9-trien-8-yl]butyl]-1,2,3-triazol-1-yl]methyl]-7-oxabicyclo[4.1.0]heptane-2,3,4-triol  ligand  75  38  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q65
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
 Q65  C5    C  CH1   0   0.035  -51.2382  -48.8210    0.2328
 Q65  C6    C  CH1   0  -0.352  -51.2785  -48.2609   -1.1880
 Q65  C4    C  CH1   0  -0.002  -49.8733  -49.4574    0.5019
 Q65  C1    C  CH1   0  -0.045  -48.8600  -47.4953   -0.6756
 Q65  C3    C  CH1   0   0.033  -48.7799  -48.3993    0.5367
 Q65  C7    C  CH1   0   0.005  -50.0642  -47.4251   -1.5002
 Q65  O8    O  O2    0  -0.479  -49.7510  -46.3963   -0.5773
 Q65  O9    O  OH1   0  -0.670  -47.4961  -48.9741    0.5397
 Q65  O11   O  OH1   0  -0.673  -49.8403  -50.1200    1.7458
 Q65  O12   O  OH1   0  -0.670  -52.2718  -49.7743    0.3400
 Q65  C13   C  CH2   0  -0.277  -52.5760  -47.4765   -1.4072
 Q65  N14   N  NR5   0  -0.256  -52.6188  -46.8380   -2.7054
 Q65  N15   N  N     0  -0.106  -52.3634  -45.5480   -2.8264
 Q65  N16   N  N     0  -0.320  -52.3741  -45.2577   -4.0830
 Q65  C17   C  CR15  0  -0.100  -52.7937  -47.4058   -3.9115
 Q65  C18   C  CR5   0   0.167  -52.6349  -46.3721   -4.8019
 Q65  C19   C  CH2   0  -0.507  -52.6471  -46.3880   -6.2910
 Q65  C20   C  CH2   0  -0.413  -51.3193  -46.8833   -6.8658
 Q65  C21   C  CH2   0  -0.435  -51.2698  -46.8237   -8.3863
 Q65  C22   C  CH2   0  -0.431  -49.9622  -47.3920   -8.9155
 Q65  C23   C  CR16  0  -0.433  -49.7964  -47.3161  -10.4513
 Q65  C24   C  CR56  0   0.309  -50.8704  -48.0667  -11.1658
 Q65  N25   N  N     0  -0.571  -51.8892  -47.4338  -11.8331
 Q65  B26   B  B     0   0.700  -51.9647  -45.9395  -12.0970
 Q65  N27   N  N     0  -0.474  -50.6015  -45.3098  -11.6435
 Q65  C28   C  CR56  0   0.471  -49.6951  -45.8932  -10.8867
 Q65  C29   C  CR5   0   0.008  -48.6788  -44.9967  -10.5203
 Q65  C31   C  CH2   0  -0.494  -49.0698  -43.6441  -10.9913
 Q65  C32   C  CR15  0  -0.117  -50.2134  -43.9279  -11.9725
 Q65  C33   C  CR5   0  -0.021  -51.0782  -49.4244  -11.1947
 Q65  C34   C  CR15  0  -0.433  -52.2883  -49.6179  -11.9114
 Q65  C35   C  CR5   0   0.281  -52.7614  -48.3854  -12.2927
 Q65  C36   C  CH3   0  -0.660  -49.7403  -43.8100  -13.4172
 Q65  C37   C  CH3   0  -0.745  -53.9901  -48.0773  -13.0801
 Q65  C38   C  CH3   0  -0.756  -50.2223  -50.4806  -10.5729
 Q65  C40   C  CH3   0  -0.757  -47.4502  -45.2809   -9.7523
 Q65  F41   F  F     0  -0.365  -52.9809  -45.3079  -11.3726
 Q65  F42   F  F     0  -0.370  -52.1563  -45.6729  -13.4506
 Q65  H5    H  HCH1  0   0.224  -51.3968  -48.0044    0.9523
 Q65  H6    H  HCH1  0   0.272  -51.2583  -49.1104   -1.8819
 Q65  H4    H  HCH1  0   0.220  -49.6516  -50.1550   -0.3208
 Q65  H1    H  HCH1  0   0.262  -47.9011  -47.2642   -1.1373
 Q65  H3    H  HCH1  0   0.225  -48.9330  -47.7775    1.4331
 Q65  H7    H  HCH1  0   0.267  -49.9419  -47.1530   -2.5478
 Q65  HO9   H  HOH1  0   0.451  -47.4365  -49.5636    1.2989
 Q65  HO11  H  HOH1  0   0.455  -50.2448  -50.9873    1.6499
 Q65  HO12  H  HOH1  0   0.454  -52.4980  -49.8812    1.2687
 Q65  H131  H  HCH2  0   0.277  -52.6770  -46.6857   -0.6642
 Q65  H13   H  HCH2  0   0.289  -53.4386  -48.1338   -1.3171
 Q65  H17   H  HCR5  0   0.303  -53.0108  -48.4531   -4.0409
 Q65  H191  H  HCH2  0   0.244  -52.8487  -45.3774   -6.6539
 Q65  H19   H  HCH2  0   0.244  -53.4602  -47.0216   -6.6531
 Q65  H201  H  HCH2  0   0.224  -51.1469  -47.9113   -6.5319
 Q65  H20   H  HCH2  0   0.226  -50.5022  -46.2851   -6.4512
 Q65  H211  H  HCH2  0   0.224  -51.3949  -45.7842   -8.7076
 Q65  H21   H  HCH2  0   0.228  -52.1130  -47.3812   -8.8040
 Q65  H221  H  HCH2  0   0.253  -49.8824  -48.4434   -8.6295
 Q65  H22   H  HCH2  0   0.245  -49.1223  -46.8862   -8.4328
 Q65  H2    H  HCR6  0   0.295  -48.8276  -47.7774  -10.6818
 Q65  H31   H  HCH2  0   0.282  -48.2420  -43.0994  -11.4490
 Q65  H8    H  HCH2  0   0.293  -49.4075  -43.0429  -10.1384
 Q65  H32   H  HCR5  0   0.283  -51.0720  -43.2767  -11.8071
 Q65  H34   H  HCR5  0   0.223  -52.7601  -50.5651  -12.1322
 Q65  H362  H  HCH3  0   0.246  -49.3893  -42.7933  -13.5922
 Q65  H36   H  HCH3  0   0.233  -48.9093  -44.4914  -13.6058
 Q65  H361  H  HCH3  0   0.255  -50.5321  -44.0194  -14.1300
 Q65  H372  H  HCH3  0   0.236  -53.7679  -47.7058  -14.0817
 Q65  H37   H  HCH3  0   0.245  -54.5809  -48.9853  -13.1930
 Q65  H371  H  HCH3  0   0.236  -54.6235  -47.3338  -12.5934
 Q65  H382  H  HCH3  0   0.231  -49.1817  -50.1631  -10.4866
 Q65  H38   H  HCH3  0   0.230  -50.5573  -50.7471   -9.5673
 Q65  H381  H  HCH3  0   0.237  -50.2328  -51.3968  -11.1647
 Q65  H401  H  HCH3  0   0.264  -47.2217  -46.3433   -9.6957
 Q65  H402  H  HCH3  0   0.274  -46.5991  -44.7663  -10.2009
 Q65  H40   H  HCH3  0   0.271  -47.5419  -44.9009   -8.7302

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
 Q65  C36  C32   single    1.525  0.020  1.525
 Q65  F42  B26   single    1.393  0.020  1.393
 Q65  C37  C35   single    1.492  0.020  1.492
 Q65  F41  B26   single    1.399  0.020  1.399
 Q65  C32  N27   single    1.473  0.020  1.473
 Q65  C32  C31   single    1.533  0.020  1.533
 Q65  B26  N27   single    1.569  0.020  1.569
 Q65  B26  N25   single    1.519  0.020  1.519
 Q65  C35  N25   aromatic  1.370  0.020  1.370
 Q65  C35  C34   aromatic  1.374  0.020  1.374
 Q65  N27  C28   single    1.317  0.020  1.317
 Q65  N25  C24   aromatic  1.372  0.020  1.372
 Q65  C31  C29   single    1.485  0.020  1.485
 Q65  C34  C33   aromatic  1.420  0.020  1.420
 Q65  C28  C29   double    1.404  0.020  1.404
 Q65  C28  C23   single    1.491  0.020  1.491
 Q65  C29  C40   single    1.476  0.020  1.476
 Q65  C24  C33   aromatic  1.374  0.020  1.374
 Q65  C24  C23   single    1.492  0.020  1.492
 Q65  C33  C38   single    1.495  0.020  1.495
 Q65  C23  C22   single    1.547  0.020  1.547
 Q65  C22  C21   single    1.521  0.020  1.521
 Q65  C21  C20   single    1.522  0.020  1.522
 Q65  C20  C19   single    1.529  0.020  1.529
 Q65  C19  C18   single    1.489  0.020  1.489
 Q65  C18  N16   aromatic  1.352  0.020  1.352
 Q65  C18  C17   aromatic  1.374  0.020  1.374
 Q65  N16  N15   aromatic  1.290  0.020  1.290
 Q65  C17  N14   aromatic  1.344  0.020  1.344
 Q65  N15  N14   aromatic  1.321  0.020  1.321
 Q65  N14  C13   single    1.447  0.020  1.447
 Q65  C7   C6    single    1.507  0.020  1.507
 Q65  C7   O8    single    1.417  0.020  1.417
 Q65  C7   C1    single    1.461  0.020  1.461
 Q65  C13  C6    single    1.532  0.020  1.532
 Q65  C6   C5    single    1.528  0.020  1.528
 Q65  O8   C1    single    1.418  0.020  1.418
 Q65  C1   C3    single    1.514  0.020  1.514
 Q65  C5   C4    single    1.530  0.020  1.530
 Q65  C5   O12   single    1.410  0.020  1.410
 Q65  C3   C4    single    1.522  0.020  1.522
 Q65  C3   O9    single    1.407  0.020  1.407
 Q65  C4   O11   single    1.410  0.020  1.410
 Q65  C5   H5    single    0.970  0.020  1.090
 Q65  C6   H6    single    0.970  0.020  1.090
 Q65  C4   H4    single    0.970  0.020  1.090
 Q65  C1   H1    single    0.970  0.020  1.090
 Q65  C3   H3    single    0.970  0.020  1.090
 Q65  C7   H7    single    0.970  0.020  1.090
 Q65  O9   HO9   single    0.850  0.020  0.980
 Q65  O11  HO11  single    0.850  0.020  0.980
 Q65  O12  HO12  single    0.850  0.020  0.980
 Q65  C13  H131  single    0.970  0.020  1.090
 Q65  C13  H13   single    0.970  0.020  1.090
 Q65  C17  H17   single    0.930  0.020  1.080
 Q65  C19  H191  single    0.970  0.020  1.090
 Q65  C19  H19   single    0.970  0.020  1.090
 Q65  C20  H201  single    0.970  0.020  1.090
 Q65  C20  H20   single    0.970  0.020  1.090
 Q65  C21  H211  single    0.970  0.020  1.090
 Q65  C21  H21   single    0.970  0.020  1.090
 Q65  C22  H221  single    0.970  0.020  1.090
 Q65  C22  H22   single    0.970  0.020  1.090
 Q65  C23  H2    single    0.970  0.020  1.090
 Q65  C31  H31   single    0.970  0.020  1.090
 Q65  C31  H8    single    0.970  0.020  1.090
 Q65  C32  H32   single    0.970  0.020  1.090
 Q65  C34  H34   single    0.930  0.020  1.080
 Q65  C36  H362  single    0.970  0.020  1.090
 Q65  C36  H36   single    0.970  0.020  1.090
 Q65  C36  H361  single    0.970  0.020  1.090
 Q65  C37  H372  single    0.970  0.020  1.090
 Q65  C37  H37   single    0.970  0.020  1.090
 Q65  C37  H371  single    0.970  0.020  1.090
 Q65  C38  H382  single    0.970  0.020  1.090
 Q65  C38  H38   single    0.970  0.020  1.090
 Q65  C38  H381  single    0.970  0.020  1.090
 Q65  C40  H401  single    0.970  0.020  1.090
 Q65  C40  H402  single    0.970  0.020  1.090
 Q65  C40  H40   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
 Q65  H5    C5   O12   110.27  3.000
 Q65  H5    C5   C4    108.81  3.000
 Q65  O12   C5   C4    111.06  3.000
 Q65  H5    C5   C6    109.41  3.000
 Q65  O12   C5   C6    107.41  3.000
 Q65  C4    C5   C6    109.86  3.000
 Q65  H6    C6   C13   108.76  3.000
 Q65  H6    C6   C7    106.47  3.000
 Q65  C13   C6   C7    111.64  3.000
 Q65  H6    C6   C5    107.69  3.000
 Q65  C13   C6   C5    110.07  3.000
 Q65  C7    C6   C5    112.01  3.000
 Q65  H4    C4   O11   110.90  3.000
 Q65  H4    C4   C3    108.23  3.000
 Q65  O11   C4   C3    106.84  3.000
 Q65  H4    C4   C5    108.16  3.000
 Q65  O11   C4   C5    111.82  3.000
 Q65  C3    C4   C5    110.85  3.000
 Q65  H1    C1   O8    114.72  3.000
 Q65  H1    C1   C7    118.44  3.000
 Q65  O8    C1   C7     58.94  3.000
 Q65  H1    C1   C3    114.80  3.000
 Q65  O8    C1   C3    116.13  3.000
 Q65  C7    C1   C3    121.60  3.000
 Q65  H3    C3   O9    110.84  3.000
 Q65  H3    C3   C1    107.88  3.000
 Q65  O9    C3   C1    107.10  3.000
 Q65  H3    C3   C4    108.13  3.000
 Q65  O9    C3   C4    111.82  3.000
 Q65  C1    C3   C4    111.02  3.000
 Q65  H7    C7   O8    114.85  3.000
 Q65  H7    C7   C1    117.53  3.000
 Q65  O8    C7   C1     59.02  3.000
 Q65  H7    C7   C6    115.36  3.000
 Q65  C1    C7   C6    121.37  3.000
 Q65  O8    C7   C6    116.48  3.000
 Q65  C7    O8   C1     62.04  3.000
 Q65  HO9   O9   C3    107.96  3.000
 Q65  HO11  O11  C4    109.03  3.000
 Q65  HO12  O12  C5    108.72  3.000
 Q65  H13   C13  H131  107.97  3.000
 Q65  H13   C13  N14   108.50  3.000
 Q65  H131  C13  N14   106.78  3.000
 Q65  H13   C13  C6    110.50  3.000
 Q65  H131  C13  C6    110.64  3.000
 Q65  N14   C13  C6    112.29  3.000
 Q65  C17   N14  N15   110.83  3.000
 Q65  N15   N14  C13   120.49  3.000
 Q65  C17   N14  C13   128.47  3.000
 Q65  N16   N15  N14   107.91  3.000
 Q65  C18   N16  N15   109.53  3.000
 Q65  H17   C17  C18   132.61  3.000
 Q65  H17   C17  N14   122.99  3.000
 Q65  C18   C17  N14   104.40  3.000
 Q65  C19   C18  C17   129.74  3.000
 Q65  C17   C18  N16   107.34  3.000
 Q65  C19   C18  N16   122.84  3.000
 Q65  H19   C19  H191  106.80  3.000
 Q65  H19   C19  C20   109.50  3.000
 Q65  H191  C19  C20   109.56  3.000
 Q65  H19   C19  C18   110.10  3.000
 Q65  H191  C19  C18   108.89  3.000
 Q65  C20   C19  C18   111.85  3.000
 Q65  H20   C20  H201  106.27  3.000
 Q65  H20   C20  C21   109.44  3.000
 Q65  H201  C20  C21   109.65  3.000
 Q65  H20   C20  C19   109.20  3.000
 Q65  H201  C20  C19   109.04  3.000
 Q65  C21   C20  C19   113.01  3.000
 Q65  H21   C21  H211  106.48  3.000
 Q65  H21   C21  C22   109.85  3.000
 Q65  H211  C21  C22   110.54  3.000
 Q65  H21   C21  C20   109.65  3.000
 Q65  H211  C21  C20   109.05  3.000
 Q65  C22   C21  C20   111.15  3.000
 Q65  H22   C22  H221  105.88  3.000
 Q65  H22   C22  C23   109.48  3.000
 Q65  H221  C22  C23   107.42  3.000
 Q65  H22   C22  C21   109.52  3.000
 Q65  H221  C22  C21   109.35  3.000
 Q65  C23   C22  C21   114.79  3.000
 Q65  H2    C23  C28   106.25  3.000
 Q65  H2    C23  C24   108.86  3.000
 Q65  C28   C23  C24   112.89  3.000
 Q65  H2    C23  C22   106.41  3.000
 Q65  C24   C23  C22   111.94  3.000
 Q65  C28   C23  C22   110.12  3.000
 Q65  C33   C24  N25   109.46  3.000
 Q65  C33   C24  C23   128.02  3.000
 Q65  N25   C24  C23   122.35  3.000
 Q65  C35   N25  B26   126.38  3.000
 Q65  C35   N25  C24   108.39  3.000
 Q65  B26   N25  C24   125.09  3.000
 Q65  F42   B26  F41   108.48  3.000
 Q65  F41   B26  N27   107.48  3.000
 Q65  F42   B26  N27   108.89  3.000
 Q65  N27   B26  N25   107.54  3.000
 Q65  F41   B26  N25   112.97  3.000
 Q65  F42   B26  N25   111.34  3.000
 Q65  C32   N27  C28   111.26  3.000
 Q65  C28   N27  B26   125.90  3.000
 Q65  C32   N27  B26   122.76  3.000
 Q65  C29   C28  N27   111.43  3.000
 Q65  C29   C28  C23   125.61  3.000
 Q65  N27   C28  C23   122.93  3.000
 Q65  C40   C29  C31   124.02  3.000
 Q65  C40   C29  C28   127.97  3.000
 Q65  C31   C29  C28   107.96  3.000
 Q65  H8    C31  H31   106.62  3.000
 Q65  H8    C31  C32   111.68  3.000
 Q65  H31   C31  C32   112.93  3.000
 Q65  H8    C31  C29   109.50  3.000
 Q65  H31   C31  C29   112.83  3.000
 Q65  C32   C31  C29   103.35  3.000
 Q65  H32   C32  C36   110.00  3.000
 Q65  H32   C32  C31   112.31  3.000
 Q65  C36   C32  C31   111.14  3.000
 Q65  H32   C32  N27   108.61  3.000
 Q65  C31   C32  N27   103.14  3.000
 Q65  C36   C32  N27   111.47  3.000
 Q65  C38   C33  C34   127.00  3.000
 Q65  C38   C33  C24   127.08  3.000
 Q65  C34   C33  C24   105.91  3.000
 Q65  H34   C34  C35   125.38  3.000
 Q65  H34   C34  C33   126.48  3.000
 Q65  C35   C34  C33   108.14  3.000
 Q65  C37   C35  C34   127.98  3.000
 Q65  C34   C35  N25   108.10  3.000
 Q65  C37   C35  N25   123.92  3.000
 Q65  H361  C36  H36   108.76  3.000
 Q65  H361  C36  H362  108.02  3.000
 Q65  H36   C36  H362  108.04  3.000
 Q65  H361  C36  C32   112.38  3.000
 Q65  H36   C36  C32   110.60  3.000
 Q65  H362  C36  C32   108.92  3.000
 Q65  H371  C37  H37   107.43  3.000
 Q65  H371  C37  H372  107.20  3.000
 Q65  H37   C37  H372  107.41  3.000
 Q65  H371  C37  C35   112.54  3.000
 Q65  H37   C37  C35   109.23  3.000
 Q65  H372  C37  C35   112.77  3.000
 Q65  H381  C38  H38   106.94  3.000
 Q65  H381  C38  H382  107.25  3.000
 Q65  H38   C38  H382  106.88  3.000
 Q65  H381  C38  C33   111.24  3.000
 Q65  H38   C38  C33   112.30  3.000
 Q65  H382  C38  C33   111.92  3.000
 Q65  H40   C40  H402  106.59  3.000
 Q65  H40   C40  H401  107.94  3.000
 Q65  H402  C40  H401  108.55  3.000
 Q65  H40   C40  C29   110.44  3.000
 Q65  H402  C40  C29   110.15  3.000
 Q65  H401  C40  C29   112.94  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
 Q65  CONST_01  N16   C18  C17  N14     0.00   0.0  0
 Q65  CONST_02  C18   N16  N15  N14     0.00   0.0  0
 Q65  CONST_03  C17   C18  N16  N15     0.00   0.0  0
 Q65  CONST_04  C18   C17  N14  N15     0.00   0.0  0
 Q65  CONST_05  C17   N14  N15  N16     0.00   0.0  0
 Q65  CONST_06  C34   C35  N25  C24     0.00   0.0  0
 Q65  CONST_07  C35   C34  C33  C24     0.00   0.0  0
 Q65  CONST_08  C33   C34  C35  N25     0.00   0.0  0
 Q65  CONST_09  C34   C33  C24  N25     0.00   0.0  0
 Q65  CONST_10  C35   N25  C24  C33     0.00   0.0  0
 Q65  CONST_11  C18   C17  N14  C13   180.00   0.0  0
 Q65  CONST_12  N16   N15  N14  C13   180.00   0.0  0
 Q65  CONST_13  C19   C18  C17  N14   180.00   0.0  0
 Q65  CONST_14  C19   C18  N16  N15   180.00   0.0  0
 Q65  CONST_15  C38   C33  C24  C23     0.00   0.0  0
 Q65  CONST_16  C37   C35  N25  C24   180.00   0.0  0
 Q65  CONST_17  C38   C33  C24  N25   180.00   0.0  0
 Q65  CONST_18  C37   C35  N25  B26     0.00   0.0  0
 Q65  CONST_19  C37   C35  C34  C33   180.00   0.0  0
 Q65  CONST_20  C38   C33  C34  C35   180.00   0.0  0
 Q65  CONST_21  H17   C17  N14  N15   180.00   0.0  0
 Q65  CONST_22  H34   C34  C33  C24   180.00   0.0  0
 Q65  Var_01    C31   C29  C28  C23  -171.23   0.0  0
 Q65  Var_02    C32   N27  C28  C23  -177.16  30.0  1
 Q65  Var_03    N27   B26  N25  C24     7.32  30.0  1
 Q65  Var_04    C32   C31  C29  C28   -14.45  30.0  1
 Q65  Var_05    C17   N14  C13  C6     72.84  30.0  1
 Q65  Var_06    H7    C7   O8   C1   -108.42  30.0  1
 Q65  Var_07    C20   C19  C18  N16    97.19  30.0  2
 Q65  Var_08    H382  C38  C33  C24   -27.18  30.0  2
 Q65  Var_09    H372  C37  C35  N25    69.00  30.0  2
 Q65  Var_10    H401  C40  C29  C28    16.07  30.0  3
 Q65  Var_11    C21   C20  C19  C18  -176.21  30.0  1
 Q65  Var_12    C23   C22  C21  C20  -177.46  30.0  1
 Q65  Var_13    C22   C21  C20  C19  -177.05  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
 Q65  chir_01  C5   C6   C4   O12  positiv
 Q65  chir_02  C6   C5   C13  C7   negativ
 Q65  chir_03  C4   O11  C3   C5   positiv
 Q65  chir_05  C3   C1   C4   O9   negativ
 Q65  chir_07  C23  C28  C24  C22  positiv
 Q65  chir_08  C32  N27  C36  C31  positiv
 Q65  chir_09  C1   C7   O8   C3   both
 Q65  chir_10  C7   O8   C1   C6   both

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
 Q65  plan-1  C13  0.020
 Q65  plan-1  N14  0.020
 Q65  plan-1  N15  0.020
 Q65  plan-1  N16  0.020
 Q65  plan-1  C17  0.020
 Q65  plan-1  C18  0.020
 Q65  plan-1  C19  0.020
 Q65  plan-1  H17  0.020
 Q65  plan-2  C23  0.020
 Q65  plan-2  C24  0.020
 Q65  plan-2  N25  0.020
 Q65  plan-2  B26  0.020
 Q65  plan-2  C33  0.020
 Q65  plan-2  C34  0.020
 Q65  plan-2  C35  0.020
 Q65  plan-2  C37  0.020
 Q65  plan-2  C38  0.020
 Q65  plan-2  H34  0.020
 Q65  plan-3  B26  0.020
 Q65  plan-3  N27  0.020
 Q65  plan-3  C28  0.020
 Q65  plan-3  C32  0.020
 Q65  plan-4  C23  0.020
 Q65  plan-4  N27  0.020
 Q65  plan-4  C28  0.020
 Q65  plan-4  C29  0.020
 Q65  plan-4  C31  0.020
 Q65  plan-4  C40  0.020

