# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 02:23:18 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)=CC(=O)NCc1cc(ccc1C(F)(F)F)c2nn(CCCN3CCOCC3)c4CCN(Cc24)C(=O)CC5CCN(CC5)C(=O)OC(C)(C)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
 BHV  BHV  'tert-butyl 4-(2-{3-[3-{[(3-methylbut-2-enoyl)amino]methyl}-4-(trifluoromethyl)phenyl]-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate'  ligand  105  52  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BHV
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
 BHV  C21  C  CH2   0  -0.341    6.6341  -0.0548   1.0741
 BHV  C31  C  C     0   0.143   10.4314  -0.5319  -2.0660
 BHV  C5   C  CR16  0  -0.255    3.7312  -2.4827   1.6291
 BHV  C2   C  CR16  0  -0.327    4.2284  -0.0246   0.5058
 BHV  C6   C  CR16  0  -0.346    2.7010  -1.7834   1.0227
 BHV  C1   C  CR6   0   0.092    2.9307  -0.5384   0.4458
 BHV  C4   C  CR6   0  -0.268    5.0178  -1.9639   1.6733
 BHV  C13  C  CT    0   1.058    6.0954  -2.7458   2.3631
 BHV  C25  C  C     0   0.556    8.6356  -0.1254  -0.3271
 BHV  C29  C  C1    0  -0.440    9.1830  -0.6585  -1.5929
 BHV  C3   C  CR6   0   0.100    5.2734  -0.7062   1.1088
 BHV  C33  C  CH3   0  -0.707   10.7887  -1.1561  -3.3809
 BHV  C35  C  CH3   0  -0.734   11.5648   0.1927  -1.4117
 BHV  C37  C  CR5   0   0.265    1.8675   0.2271  -0.2070
 BHV  C39  C  CR5   0  -0.233    0.5851  -0.1788  -0.6427
 BHV  C40  C  CR5   0   0.440    0.0527   0.9416  -1.2310
 BHV  C48  C  CH2   0  -0.509   -1.2609   0.9909  -1.9183
 BHV  C49  C  CH2   0  -0.331   -1.6137  -0.4473  -2.2863
 BHV  C51  C  CH2   0  -0.341   -0.1489  -1.4782  -0.5752
 BHV  C59  C  CH2   0  -0.463    0.2615   4.1451  -0.3543
 BHV  C61  C  CH2   0  -0.257    0.0950   5.5979  -0.7781
 BHV  C65  C  CH2   0  -0.310    0.1856   6.5960   1.4250
 BHV  C66  C  CH2   0  -0.186   -0.6001   7.4272   2.4214
 BHV  C68  C  CH2   0  -0.190   -1.7334   8.4978   0.7041
 BHV  C69  C  CH2   0  -0.303   -0.9698   7.6958  -0.3316
 BHV  C80  C  CH2   0  -0.612   -3.8522  -1.9819  -1.2910
 BHV  C82  C  CH1   0  -0.233   -4.9442  -2.7823  -0.5920
 BHV  C84  C  CH2   0  -0.418   -5.3477  -2.1760   0.7517
 BHV  C85  C  CH2   0  -0.311   -6.5092  -2.9358   1.3810
 BHV  C87  C  CH2   0  -0.316   -7.3049  -3.6389  -0.8039
 BHV  C88  C  CH2   0  -0.419   -6.1747  -2.8863  -1.4937
 BHV  C93  C  CH3   0  -0.671  -11.0100  -0.4337  -0.0671
 BHV  C94  C  CH3   0  -0.675  -11.8080  -2.6169   0.9218
 BHV  C96  C  CH3   0  -0.657  -11.5916  -2.3539  -1.5472
 BHV  C98  C  CT    0   0.199  -11.0124  -1.9523  -0.1954
 BHV  F15  F  F     0  -0.300    5.6953  -3.9749   2.7025
 BHV  F17  F  F     0  -0.312    7.1884  -2.8962   1.6041
 BHV  F19  F  F     0  -0.316    6.4948  -2.1487   3.4988
 BHV  N23  N  NH1   0  -0.647    7.3451  -0.4586  -0.1203
 BHV  N41  N  NR5   0  -0.346    0.9743   1.9184  -1.1249
 BHV  N42  N  N     0  -0.312    2.0680   1.5054  -0.5044
 BHV  N50  N  NT    0  -0.492   -1.4865  -1.3272  -1.1363
 BHV  N63  N  NT    0  -0.426   -0.5907   6.4042   0.2125
 BHV  N86  N  NT    0  -0.479   -7.6342  -3.0170   0.4677
 BHV  O27  O  O     0  -0.505    9.2490   0.5574   0.4881
 BHV  O67  O  O2    0  -0.485   -0.9790   8.6741   1.8829
 BHV  O78  O  O     0  -0.499   -2.2643  -2.9371   0.2251
 BHV  O97  O  O     0  -0.532   -9.0089  -1.7844   1.7873
 BHV  O99  O  O2    0  -0.501   -9.6620  -2.4773  -0.2589
 BHV  H1   H  HCH2  0   0.265    6.4972   1.0296   1.0827
 BHV  H2   H  HCH2  0   0.258    7.2266  -0.2875   1.9586
 BHV  H3   H  HCR6  0   0.275    3.5046  -3.4431   2.0696
 BHV  H4   H  HCR6  0   0.260    4.4339   0.9417   0.0630
 BHV  H5   H  HCR6  0   0.263    1.7153  -2.2239   1.0311
 BHV  H6   H  H     0   0.248    8.4805  -1.2239  -2.1972
 BHV  H7   H  HCH3  0   0.247   11.5758  -1.9011  -3.2442
 BHV  H8   H  HCH3  0   0.246    9.9402  -1.6384  -3.8630
 BHV  H9   H  HCH3  0   0.246   11.1922  -0.4036  -4.0623
 BHV  H10  H  HCH3  0   0.246   11.8555   1.0474  -2.0283
 BHV  H11  H  HCH3  0   0.266   11.3357   0.5504  -0.4157
 BHV  H12  H  HCH3  0   0.241   12.4396  -0.4597  -1.3645
 BHV  H13  H  HCH2  0   0.270   -2.0349   1.4207  -1.2763
 BHV  H14  H  HCH2  0   0.271   -1.2227   1.5989  -2.8247
 BHV  H15  H  HCH2  0   0.289   -2.6202  -0.4891  -2.6875
 BHV  H16  H  HCH2  0   0.262   -0.9438  -0.7939  -3.0792
 BHV  H17  H  HCH2  0   0.256    0.4018  -2.2679  -1.1013
 BHV  H18  H  HCH2  0   0.269   -0.2596  -1.8070   0.4569
 BHV  H19  H  HCH2  0   0.259    0.1671   3.3515  -2.3663
 BHV  H20  H  HCH2  0   0.273    1.8018   3.6748  -1.8071
 BHV  H21  H  HCH2  0   0.237   -0.7096   3.7465  -0.0477
 BHV  H22  H  HCH2  0   0.197    1.0806   6.0230  -1.0362
 BHV  H23  H  HCH2  0   0.196    1.1541   7.0826   1.2133
 BHV  H24  H  HCH2  0   0.245    0.4065   5.6326   1.8886
 BHV  H25  H  HCH2  0   0.200   -1.4878   6.8619   2.7395
 BHV  H26  H  HCH2  0   0.236    0.0074   7.6230   3.3062
 BHV  H27  H  HCH2  0   0.236   -1.9687   9.4888   0.3132
 BHV  H28  H  HCH2  0   0.199   -2.6814   7.9887   0.9290
 BHV  H29  H  HCH2  0   0.241   -1.6107   7.5477  -1.2045
 BHV  H30  H  HCH2  0   0.196   -0.0908   8.2726  -0.6689
 BHV  H31  H  HCH2  0   0.263   -4.1467  -0.9288  -1.3336
 BHV  H32  H  HCH2  0   0.280   -3.7766  -2.3129  -2.3332
 BHV  H33  H  HCH1  0   0.226   -4.5751  -3.7989  -0.4137
 BHV  H34  H  HCH2  0   0.243   -4.5065  -2.1836   1.4462
 BHV  H35  H  HCH2  0   0.218   -5.6391  -1.1297   0.6084
 BHV  H36  H  HCH2  0   0.234   -6.1903  -3.9540   1.6290
 BHV  H37  H  HCH2  0   0.262   -6.8225  -2.4632   2.3076
 BHV  H38  H  HCH2  0   0.270   -8.1803  -3.6911  -1.4425
 BHV  H39  H  HCH2  0   0.233   -6.9879  -4.6693  -0.6084
 BHV  H40  H  HCH2  0   0.222   -6.5236  -1.8858  -1.7715
 BHV  H41  H  HCH2  0   0.238   -5.9180  -3.4031  -2.4223
 BHV  H42  H  HCH3  0   0.245  -10.6758  -0.0994   0.9120
 BHV  H43  H  HCH3  0   0.233  -10.3747   0.0199  -0.8297
 BHV  H44  H  HCH3  0   0.232  -12.0237  -0.0605  -0.2197
 BHV  H45  H  HCH3  0   0.233  -12.8613  -2.3549   0.8157
 BHV  H46  H  HCH3  0   0.234  -11.7331  -3.7039   0.8595
 BHV  H47  H  HCH3  0   0.246  -11.4840  -2.2999   1.9101
 BHV  H48  H  HCH3  0   0.236  -11.0396  -1.8942  -2.3684
 BHV  H49  H  HCH3  0   0.236  -11.5697  -3.4366  -1.6806
 BHV  H50  H  HCH3  0   0.229  -12.6295  -2.0299  -1.6191
 BHV  H51  H  HNH1  0   0.406    6.8602  -1.0239  -0.7978
 BHV  H52  H  HCH2  0   0.245    0.9348   4.0585   0.5011
 BHV  H53  H  HCH2  0   0.234   -0.5028   5.6256  -1.6943
 BHV  C57  C  CH2   0  -0.297    0.8236   3.3085  -1.4962
 BHV  C76  C  C     0   0.595   -2.4775  -2.1232  -0.6637
 BHV  C95  C  C     0   0.766   -8.7921  -2.3736   0.7436

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
 BHV  O97  C95  double    1.218  0.020  1.218
 BHV  C85  C84  single    1.524  0.020  1.524
 BHV  C85  N86  single    1.451  0.020  1.451
 BHV  C84  C82  single    1.528  0.020  1.528
 BHV  C95  N86  single    1.353  0.020  1.353
 BHV  C95  O99  single    1.331  0.020  1.331
 BHV  N86  C87  single    1.453  0.020  1.453
 BHV  C93  C98  single    1.524  0.020  1.524
 BHV  C94  C98  single    1.524  0.020  1.524
 BHV  C82  C80  single    1.524  0.020  1.524
 BHV  C82  C88  single    1.529  0.020  1.529
 BHV  C80  C76  single    1.518  0.020  1.518
 BHV  O99  C98  single    1.450  0.020  1.450
 BHV  C98  C96  single    1.525  0.020  1.525
 BHV  C87  C88  single    1.523  0.020  1.523
 BHV  C76  O78  double    1.224  0.020  1.224
 BHV  C76  N50  single    1.356  0.020  1.356
 BHV  C49  N50  single    1.454  0.020  1.454
 BHV  C49  C48  single    1.526  0.020  1.526
 BHV  N50  C51  single    1.458  0.020  1.458
 BHV  C48  C40  single    1.483  0.020  1.483
 BHV  C40  N41  aromatic  1.347  0.020  1.347
 BHV  C40  C39  aromatic  1.373  0.020  1.373
 BHV  C57  N41  single    1.447  0.020  1.447
 BHV  C57  C59  single    1.523  0.020  1.523
 BHV  C51  C39  single    1.494  0.020  1.494
 BHV  N41  N42  aromatic  1.324  0.020  1.324
 BHV  C39  C37  aromatic  1.414  0.020  1.414
 BHV  N42  C37  aromatic  1.328  0.020  1.328
 BHV  C37  C1   single    1.464  0.020  1.464
 BHV  C59  C61  single    1.522  0.020  1.522
 BHV  C61  N63  single    1.450  0.020  1.450
 BHV  C6   C1   aromatic  1.391  0.020  1.391
 BHV  C6   C5   aromatic  1.385  0.020  1.385
 BHV  C1   C2   aromatic  1.397  0.020  1.397
 BHV  C69  N63  single    1.452  0.020  1.452
 BHV  C69  C68  single    1.516  0.020  1.516
 BHV  C5   C4   aromatic  1.388  0.020  1.388
 BHV  C2   C3   aromatic  1.386  0.020  1.386
 BHV  N63  C65  single    1.452  0.020  1.452
 BHV  C4   C3   aromatic  1.402  0.020  1.402
 BHV  C4   C13  single    1.500  0.020  1.500
 BHV  C3   C21  single    1.509  0.020  1.509
 BHV  C65  C66  single    1.517  0.020  1.517
 BHV  C68  O67  single    1.411  0.020  1.411
 BHV  F19  C13  single    1.344  0.020  1.344
 BHV  F17  C13  single    1.339  0.020  1.339
 BHV  C13  F15  single    1.336  0.020  1.336
 BHV  C21  N23  single    1.447  0.020  1.447
 BHV  O27  C25  double    1.228  0.020  1.228
 BHV  O67  C66  single    1.410  0.020  1.410
 BHV  N23  C25  single    1.349  0.020  1.349
 BHV  C25  C29  single    1.479  0.020  1.479
 BHV  C29  C31  double    1.341  0.020  1.341
 BHV  C31  C35  single    1.496  0.020  1.496
 BHV  C31  C33  single    1.499  0.020  1.499
 BHV  C21  H1   single    0.970  0.020  1.090
 BHV  C21  H2   single    0.970  0.020  1.090
 BHV  C5   H3   single    0.930  0.020  1.080
 BHV  C2   H4   single    0.930  0.020  1.080
 BHV  C6   H5   single    0.930  0.020  1.080
 BHV  C29  H6   single    0.930  0.020  1.080
 BHV  C33  H7   single    0.970  0.020  1.090
 BHV  C33  H8   single    0.970  0.020  1.090
 BHV  C33  H9   single    0.970  0.020  1.090
 BHV  C35  H10  single    0.970  0.020  1.090
 BHV  C35  H11  single    0.970  0.020  1.090
 BHV  C35  H12  single    0.970  0.020  1.090
 BHV  C48  H13  single    0.970  0.020  1.090
 BHV  C48  H14  single    0.970  0.020  1.090
 BHV  C49  H15  single    0.970  0.020  1.090
 BHV  C49  H16  single    0.970  0.020  1.090
 BHV  C51  H17  single    0.970  0.020  1.090
 BHV  C51  H18  single    0.970  0.020  1.090
 BHV  C57  H19  single    0.970  0.020  1.090
 BHV  C57  H20  single    0.970  0.020  1.090
 BHV  C59  H21  single    0.970  0.020  1.090
 BHV  C61  H22  single    0.970  0.020  1.090
 BHV  C65  H23  single    0.970  0.020  1.090
 BHV  C65  H24  single    0.970  0.020  1.090
 BHV  C66  H25  single    0.970  0.020  1.090
 BHV  C66  H26  single    0.970  0.020  1.090
 BHV  C68  H27  single    0.970  0.020  1.090
 BHV  C68  H28  single    0.970  0.020  1.090
 BHV  C69  H29  single    0.970  0.020  1.090
 BHV  C69  H30  single    0.970  0.020  1.090
 BHV  C80  H31  single    0.970  0.020  1.090
 BHV  C80  H32  single    0.970  0.020  1.090
 BHV  C82  H33  single    0.970  0.020  1.090
 BHV  C84  H34  single    0.970  0.020  1.090
 BHV  C84  H35  single    0.970  0.020  1.090
 BHV  C85  H36  single    0.970  0.020  1.090
 BHV  C85  H37  single    0.970  0.020  1.090
 BHV  C87  H38  single    0.970  0.020  1.090
 BHV  C87  H39  single    0.970  0.020  1.090
 BHV  C88  H40  single    0.970  0.020  1.090
 BHV  C88  H41  single    0.970  0.020  1.090
 BHV  C93  H42  single    0.970  0.020  1.090
 BHV  C93  H43  single    0.970  0.020  1.090
 BHV  C93  H44  single    0.970  0.020  1.090
 BHV  C94  H45  single    0.970  0.020  1.090
 BHV  C94  H46  single    0.970  0.020  1.090
 BHV  C94  H47  single    0.970  0.020  1.090
 BHV  C96  H48  single    0.970  0.020  1.090
 BHV  C96  H49  single    0.970  0.020  1.090
 BHV  C96  H50  single    0.970  0.020  1.090
 BHV  N23  H51  single    0.860  0.020  1.020
 BHV  C59  H52  single    0.970  0.020  1.090
 BHV  C61  H53  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
 BHV  H2   C21  H1   105.87  3.000
 BHV  H2   C21  N23  110.07  3.000
 BHV  H1   C21  N23  110.17  3.000
 BHV  H2   C21  C3   112.30  3.000
 BHV  H1   C21  C3   108.37  3.000
 BHV  N23  C21  C3   109.97  3.000
 BHV  C35  C31  C33  113.88  3.000
 BHV  C33  C31  C29  119.48  3.000
 BHV  C35  C31  C29  126.64  3.000
 BHV  H3   C5   C4   120.91  3.000
 BHV  H3   C5   C6   118.12  3.000
 BHV  C4   C5   C6   120.98  3.000
 BHV  H4   C2   C3   118.29  3.000
 BHV  H4   C2   C1   119.15  3.000
 BHV  C3   C2   C1   122.57  3.000
 BHV  H5   C6   C1   121.27  3.000
 BHV  H5   C6   C5   118.01  3.000
 BHV  C1   C6   C5   120.71  3.000
 BHV  C37  C1   C6   122.21  3.000
 BHV  C6   C1   C2   117.69  3.000
 BHV  C37  C1   C2   120.10  3.000
 BHV  C3   C4   C13  121.46  3.000
 BHV  C13  C4   C5   119.07  3.000
 BHV  C3   C4   C5   119.44  3.000
 BHV  F19  C13  F17  106.64  3.000
 BHV  F17  C13  F15  106.56  3.000
 BHV  F19  C13  F15  106.44  3.000
 BHV  F15  C13  C4   112.41  3.000
 BHV  F17  C13  C4   112.60  3.000
 BHV  F19  C13  C4   111.76  3.000
 BHV  O27  C25  N23  120.91  3.000
 BHV  N23  C25  C29  113.35  3.000
 BHV  O27  C25  C29  125.73  3.000
 BHV  H6   C29  C25  115.14  3.000
 BHV  H6   C29  C31  117.08  3.000
 BHV  C25  C29  C31  127.78  3.000
 BHV  C4   C3   C2   118.62  3.000
 BHV  C4   C3   C21  124.12  3.000
 BHV  C2   C3   C21  117.24  3.000
 BHV  H9   C33  H8   108.48  3.000
 BHV  H9   C33  H7   106.36  3.000
 BHV  H8   C33  H7   108.36  3.000
 BHV  H9   C33  C31  110.39  3.000
 BHV  H8   C33  C31  112.78  3.000
 BHV  H7   C33  C31  110.24  3.000
 BHV  H12  C35  H11  109.09  3.000
 BHV  H12  C35  H10  106.16  3.000
 BHV  H11  C35  H10  108.47  3.000
 BHV  H12  C35  C31  109.66  3.000
 BHV  H11  C35  C31  113.71  3.000
 BHV  H10  C35  C31  109.48  3.000
 BHV  N42  C37  C39  110.14  3.000
 BHV  N42  C37  C1   119.59  3.000
 BHV  C39  C37  C1   130.24  3.000
 BHV  C51  C39  C40  122.59  3.000
 BHV  C51  C39  C37  132.96  3.000
 BHV  C40  C39  C37  104.45  3.000
 BHV  N41  C40  C48  128.18  3.000
 BHV  N41  C40  C39  107.02  3.000
 BHV  C48  C40  C39  124.69  3.000
 BHV  H14  C48  H13  107.05  3.000
 BHV  H14  C48  C49  109.43  3.000
 BHV  H13  C48  C49  110.39  3.000
 BHV  H14  C48  C40  111.84  3.000
 BHV  H13  C48  C40  111.58  3.000
 BHV  C49  C48  C40  106.57  3.000
 BHV  H16  C49  H15  106.73  3.000
 BHV  H16  C49  N50  109.14  3.000
 BHV  H15  C49  N50  110.53  3.000
 BHV  H16  C49  C48  109.37  3.000
 BHV  H15  C49  C48  109.89  3.000
 BHV  N50  C49  C48  111.07  3.000
 BHV  H18  C51  H17  106.75  3.000
 BHV  H18  C51  N50  107.62  3.000
 BHV  H17  C51  N50  110.52  3.000
 BHV  H18  C51  C39  110.82  3.000
 BHV  H17  C51  C39  110.96  3.000
 BHV  N50  C51  C39  110.07  3.000
 BHV  H52  C59  H21  107.40  3.000
 BHV  H52  C59  C61  111.16  3.000
 BHV  H21  C59  C61  109.19  3.000
 BHV  H52  C59  C57  108.43  3.000
 BHV  H21  C59  C57  109.74  3.000
 BHV  C61  C59  C57  110.85  3.000
 BHV  H53  C61  H22  106.39  3.000
 BHV  H53  C61  N63  107.44  3.000
 BHV  H22  C61  N63  111.58  3.000
 BHV  H53  C61  C59  108.48  3.000
 BHV  H22  C61  C59  109.57  3.000
 BHV  N63  C61  C59  113.10  3.000
 BHV  H24  C65  H23  107.03  3.000
 BHV  H24  C65  N63  110.25  3.000
 BHV  H23  C65  N63  111.52  3.000
 BHV  H24  C65  C66  108.03  3.000
 BHV  H23  C65  C66  109.80  3.000
 BHV  N63  C65  C66  110.11  3.000
 BHV  H26  C66  H25  107.89  3.000
 BHV  H26  C66  O67  107.49  3.000
 BHV  H25  C66  O67  110.38  3.000
 BHV  H26  C66  C65  110.03  3.000
 BHV  H25  C66  C65  109.06  3.000
 BHV  O67  C66  C65  111.89  3.000
 BHV  H28  C68  H27  107.94  3.000
 BHV  H28  C68  O67  110.38  3.000
 BHV  H27  C68  O67  107.53  3.000
 BHV  H28  C68  C69  109.21  3.000
 BHV  H27  C68  C69  110.14  3.000
 BHV  O67  C68  C69  111.57  3.000
 BHV  H30  C69  H29  107.08  3.000
 BHV  H30  C69  N63  111.80  3.000
 BHV  H29  C69  N63  109.38  3.000
 BHV  H30  C69  C68  109.47  3.000
 BHV  H29  C69  C68  108.78  3.000
 BHV  N63  C69  C68  110.24  3.000
 BHV  H32  C80  H31  105.79  3.000
 BHV  H32  C80  C82  109.09  3.000
 BHV  H31  C80  C82  109.30  3.000
 BHV  H32  C80  C76  107.60  3.000
 BHV  H31  C80  C76  110.45  3.000
 BHV  C82  C80  C76  114.25  3.000
 BHV  H33  C82  C88  107.69  3.000
 BHV  H33  C82  C84  108.29  3.000
 BHV  C88  C82  C84  109.45  3.000
 BHV  H33  C82  C80  108.69  3.000
 BHV  C88  C82  C80  109.99  3.000
 BHV  C84  C82  C80  112.59  3.000
 BHV  H35  C84  H34  107.16  3.000
 BHV  H35  C84  C85  109.11  3.000
 BHV  H34  C84  C85  108.74  3.000
 BHV  H35  C84  C82  109.52  3.000
 BHV  H34  C84  C82  110.70  3.000
 BHV  C85  C84  C82  111.50  3.000
 BHV  H37  C85  H36  107.17  3.000
 BHV  H37  C85  N86  109.72  3.000
 BHV  H36  C85  N86  108.42  3.000
 BHV  H37  C85  C84  110.81  3.000
 BHV  H36  C85  C84  109.57  3.000
 BHV  N86  C85  C84  111.03  3.000
 BHV  H39  C87  H38  107.05  3.000
 BHV  H39  C87  N86  108.17  3.000
 BHV  H38  C87  N86  110.66  3.000
 BHV  H39  C87  C88  109.32  3.000
 BHV  H38  C87  C88  110.85  3.000
 BHV  N86  C87  C88  110.67  3.000
 BHV  H41  C88  H40  106.93  3.000
 BHV  H41  C88  C87  108.98  3.000
 BHV  H40  C88  C87  109.26  3.000
 BHV  H41  C88  C82  110.13  3.000
 BHV  H40  C88  C82  110.11  3.000
 BHV  C87  C88  C82  111.32  3.000
 BHV  H44  C93  H43  107.51  3.000
 BHV  H44  C93  H42  107.84  3.000
 BHV  H43  C93  H42  108.81  3.000
 BHV  H44  C93  C98  109.13  3.000
 BHV  H43  C93  C98  110.87  3.000
 BHV  H42  C93  C98  112.50  3.000
 BHV  H47  C94  H46  108.77  3.000
 BHV  H47  C94  H45  107.83  3.000
 BHV  H46  C94  H45  107.46  3.000
 BHV  H47  C94  C98  112.56  3.000
 BHV  H46  C94  C98  110.89  3.000
 BHV  H45  C94  C98  109.15  3.000
 BHV  H50  C96  H49  107.83  3.000
 BHV  H50  C96  H48  107.88  3.000
 BHV  H49  C96  H48  108.42  3.000
 BHV  H50  C96  C98  110.00  3.000
 BHV  H49  C96  C98  111.23  3.000
 BHV  H48  C96  C98  111.36  3.000
 BHV  O99  C98  C96  102.69  3.000
 BHV  C96  C98  C94  109.68  3.000
 BHV  O99  C98  C94  111.12  3.000
 BHV  C96  C98  C93  109.74  3.000
 BHV  O99  C98  C93  111.28  3.000
 BHV  C94  C98  C93  111.94  3.000
 BHV  H51  N23  C25  119.76  3.000
 BHV  H51  N23  C21  118.39  3.000
 BHV  C25  N23  C21  121.84  3.000
 BHV  N42  N41  C57  120.41  3.000
 BHV  N42  N41  C40  112.08  3.000
 BHV  C57  N41  C40  127.25  3.000
 BHV  N41  N42  C37  106.30  3.000
 BHV  C76  N50  C51  118.39  3.000
 BHV  C51  N50  C49  116.57  3.000
 BHV  C76  N50  C49  124.55  3.000
 BHV  C69  N63  C65  109.57  3.000
 BHV  C65  N63  C61  113.02  3.000
 BHV  C69  N63  C61  111.24  3.000
 BHV  C95  N86  C87  125.16  3.000
 BHV  C87  N86  C85  113.51  3.000
 BHV  C95  N86  C85  120.56  3.000
 BHV  C68  O67  C66  110.63  3.000
 BHV  C98  O99  C95  123.18  3.000
 BHV  H20  C57  H19  107.42  3.000
 BHV  H20  C57  N41  107.62  3.000
 BHV  H19  C57  N41  107.78  3.000
 BHV  H20  C57  C59  111.13  3.000
 BHV  H19  C57  C59  110.74  3.000
 BHV  N41  C57  C59  111.95  3.000
 BHV  O78  C76  N50  121.07  3.000
 BHV  N50  C76  C80  117.60  3.000
 BHV  O78  C76  C80  121.32  3.000
 BHV  O99  C95  O97  124.51  3.000
 BHV  O99  C95  N86  111.63  3.000
 BHV  O97  C95  N86  123.86  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
 BHV  CONST_01  C37  C1   C6   C5    180.00   0.0  0
 BHV  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 BHV  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 BHV  CONST_05  N42  C37  C1   C2      0.00   0.0  0
 BHV  CONST_07  N42  C37  C1   C6    180.00   0.0  0
 BHV  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 BHV  CONST_09  C3   C4   C5   C6      0.00   0.0  0
 BHV  CONST_10  C40  C39  C37  C1    180.00   0.0  0
 BHV  CONST_11  N41  N42  C37  C1    180.00   0.0  0
 BHV  CONST_12  C4   C5   C6   C1      0.00   0.0  0
 BHV  CONST_13  C4   C3   C2   C1      0.00   0.0  0
 BHV  CONST_14  C37  C1   C2   C3    180.00   0.0  0
 BHV  CONST_15  N41  C40  C39  C37     0.00   0.0  0
 BHV  CONST_16  C40  N41  N42  C37     0.00   0.0  0
 BHV  CONST_17  N42  N41  C40  C39     0.00   0.0  0
 BHV  CONST_18  N41  N42  C37  C39     0.00   0.0  0
 BHV  CONST_19  N42  C37  C39  C40     0.00   0.0  0
 BHV  CONST_20  C51  C39  C37  C1      0.00   0.0  0
 BHV  CONST_21  C1   C2   C3   C21   180.00   0.0  0
 BHV  CONST_22  C5   C4   C3   C21   180.00   0.0  0
 BHV  CONST_23  C13  C4   C3   C2    180.00   0.0  0
 BHV  CONST_24  C13  C4   C5   C6    180.00   0.0  0
 BHV  CONST_25  C57  N41  N42  C37   180.00   0.0  0
 BHV  CONST_26  C57  N41  C40  C39   180.00   0.0  0
 BHV  CONST_27  C57  N41  C40  C48     0.00   0.0  0
 BHV  CONST_28  H5   C6   C1   C2    180.00   0.0  0
 BHV  CONST_29  H4   C2   C1   C6    180.00   0.0  0
 BHV  CONST_30  H3   C5   C6   C1    180.00   0.0  0
 BHV  CONST_31  C80  C76  N50  C49     0.00   0.0  0
 BHV  CONST_32  O78  C76  N50  C49   180.00   0.0  0
 BHV  CONST_33  C80  C76  N50  C51   180.00   0.0  0
 BHV  CONST_34  O78  C76  N50  C51     0.00   0.0  0
 BHV  CONST_35  O27  C25  N23  C21     0.00   0.0  0
 BHV  CONST_36  C29  C25  N23  C21   180.00   0.0  0
 BHV  CONST_37  H51  N23  C25  C29     0.00   0.0  0
 BHV  Var_01    N50  C51  C39  C37   177.63  30.0  1
 BHV  Var_02    C49  C48  C40  C39   -20.45  30.0  1
 BHV  Var_03    C49  N50  C51  C39    36.79  30.0  1
 BHV  Var_04    N50  C49  C48  C40    50.68  30.0  1
 BHV  Var_05    C51  N50  C49  C48   -63.83  30.0  1
 BHV  Var_06    C68  C69  N63  C65   -56.58  30.0  1
 BHV  Var_07    C69  N63  C65  C66    56.24  30.0  1
 BHV  Var_08    C69  C68  O67  C66   -57.19  30.0  1
 BHV  Var_09    N86  C85  C84  C82   -54.66  30.0  1
 BHV  Var_10    N86  C87  C88  C82    55.70  30.0  1
 BHV  Var_11    C87  N86  C85  C84    57.18  30.0  1
 BHV  Var_12    C88  C87  N86  C85   -57.68  30.0  1
 BHV  Var_13    O67  C68  C69  N63    57.50  30.0  1
 BHV  Var_14    O67  C66  C65  N63   -57.05  30.0  1
 BHV  Var_15    H25  C66  O67  C68   -64.55  30.0  1
 BHV  Var_16    F19  C13  C4   C5   -110.80  30.0  2
 BHV  Var_17    N23  C21  C3   C2    -89.47  30.0  2
 BHV  Var_18    C59  C57  N41  C40    88.34  30.0  2
 BHV  Var_19    N50  C76  C80  C82  -172.80  30.0  3
 BHV  Var_20    O97  C95  N86  C85    -5.71  30.0  2
 BHV  Var_21    C3   C21  N23  C25  -173.18  30.0  1
 BHV  Var_22    N63  C61  C59  C57   172.76  30.0  3
 BHV  Var_23    N41  C57  C59  C61  -179.20  30.0  2
 BHV  Var_24    N86  C95  O99  C98   176.04  30.0  2
 BHV  Var_25    C35  C31  C29  C25    -0.28   0.0  2
 BHV  Var_26    O27  C25  C29  C31     1.84  30.0  1
 BHV  Var_27    C96  C98  O99  C95  -178.56  30.0  3
 BHV  Var_28    H10  C35  C31  C29  -115.13  30.0  3
 BHV  Var_29    H7   C33  C31  C29  -118.68  30.0  3
 BHV  Var_30    H45  C94  C98  C93    66.30  30.0  3
 BHV  Var_31    H48  C96  C98  C93    56.78  30.0  3
 BHV  Var_32    H42  C93  C98  C94    53.60  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
 BHV  chir_01  C82  C84  C80  C88  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
 BHV  plan-1  C21  0.020
 BHV  plan-1  C5   0.020
 BHV  plan-1  C2   0.020
 BHV  plan-1  C6   0.020
 BHV  plan-1  C1   0.020
 BHV  plan-1  C4   0.020
 BHV  plan-1  C13  0.020
 BHV  plan-1  C3   0.020
 BHV  plan-1  C37  0.020
 BHV  plan-1  H3   0.020
 BHV  plan-1  H4   0.020
 BHV  plan-1  H5   0.020
 BHV  plan-2  C31  0.020
 BHV  plan-2  C25  0.020
 BHV  plan-2  C29  0.020
 BHV  plan-2  C33  0.020
 BHV  plan-2  C35  0.020
 BHV  plan-2  H6   0.020
 BHV  plan-3  C1   0.020
 BHV  plan-3  C37  0.020
 BHV  plan-3  C39  0.020
 BHV  plan-3  C40  0.020
 BHV  plan-3  C48  0.020
 BHV  plan-3  C51  0.020
 BHV  plan-3  N41  0.020
 BHV  plan-3  N42  0.020
 BHV  plan-3  C57  0.020
 BHV  plan-4  C21  0.020
 BHV  plan-4  C25  0.020
 BHV  plan-4  C29  0.020
 BHV  plan-4  N23  0.020
 BHV  plan-4  O27  0.020
 BHV  plan-4  H51  0.020
 BHV  plan-5  C49  0.020
 BHV  plan-5  C51  0.020
 BHV  plan-5  C80  0.020
 BHV  plan-5  N50  0.020
 BHV  plan-5  O78  0.020
 BHV  plan-5  C76  0.020
 BHV  plan-6  N86  0.020
 BHV  plan-6  O97  0.020
 BHV  plan-6  O99  0.020
 BHV  plan-6  C95  0.020

