# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:49:54 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC1(CCN(CC1)C(C)C)c2ccc(nc2)c3cn4nccc(N5CCN(CC5)C(=O)C6CC6)c4c3
#
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
 MVE  MVE  cyclopropyl-[4-[6-[5-(4-ethoxy-1-propan-2-yl-piperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazin-1-yl]methanone  ligand  78  38  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_MVE
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
 MVE  C10   C  CR15  0  -0.497   1.4121  -1.0072  -0.5479
 MVE  C11   C  CR56  0   0.440   2.5193  -1.8152  -0.7374
 MVE  C12   C  CR6   0   0.336   3.9047  -1.6021  -1.0334
 MVE  N13   N  NT    0  -0.498   4.3971  -0.3288  -1.1226
 MVE  C01   C  CH3   0  -0.683  -5.9925  -1.8949   3.3679
 MVE  C02   C  CH2   0  -0.163  -5.4108  -0.6962   2.6521
 MVE  C04   C  CT    0   0.184  -5.0647   0.0539   0.3842
 MVE  C05   C  CR6   0   0.031  -3.6422  -0.4663   0.2492
 MVE  C06   C  CR16  0  -0.181  -3.4031  -1.8403   0.2299
 MVE  C07   C  CR16  0  -0.329  -2.1224  -2.3182   0.0454
 MVE  C08   C  CR6   0   0.188  -1.0744  -1.4102  -0.1219
 MVE  C09   C  CR5   0   0.033   0.3012  -1.8497  -0.3452
 MVE  C14   C  CH2   0  -0.360   5.7034  -0.1003  -1.7148
 MVE  C15   C  CH2   0  -0.315   6.8214  -0.1042  -0.6792
 MVE  C19   C  CH1   0  -0.432   7.0503   2.8628   1.6807
 MVE  C20   C  CH2   0  -0.460   7.7822   4.1776   1.6248
 MVE  C21   C  CH2   0  -0.465   8.0850   3.2228   2.7196
 MVE  C22   C  CH2   0  -0.306   5.2247   0.6570   0.9659
 MVE  C23   C  CH2   0  -0.343   4.1182   0.6559  -0.0840
 MVE  C24   C  CR16  0  -0.406   4.6460  -2.7369  -1.2883
 MVE  C25   C  CR16  0  -0.089   4.0423  -4.0070  -1.1900
 MVE  C28   C  CR15  0  -0.084   0.7463  -3.1585  -0.4228
 MVE  C30   C  CR16  0  -0.130  -2.5282   0.3486   0.0905
 MVE  C31   C  CH2   0  -0.450  -5.7875  -0.1099  -0.9598
 MVE  C32   C  CH2   0  -0.328  -7.1986   0.4839  -0.9276
 MVE  C35   C  CH3   0  -0.656  -7.8342   2.8576  -2.7015
 MVE  C36   C  CH3   0  -0.690  -6.5721   4.2187  -1.0576
 MVE  C37   C  CH2   0  -0.331  -6.5952   2.0176   0.7652
 MVE  C38   C  CH2   0  -0.494  -5.1454   1.5316   0.7858
 MVE  N16   N  NT    0  -0.477   6.5210   0.8748   0.3521
 MVE  N26   N  N     0  -0.267   2.8055  -4.2367  -0.8753
 MVE  N27   N  N     0  -0.386   2.0739  -3.1313  -0.6668
 MVE  N29   N  N     0  -0.434  -1.2913  -0.0982  -0.0912
 MVE  N33   N  NT    0  -0.406  -7.2432   1.8841  -0.5303
 MVE  O03   O  O2    0  -0.502  -5.7800  -0.7693   1.2898
 MVE  O18   O  O     0  -0.513   8.5432   1.8483   0.1667
 MVE  H101  H  HCR5  0   0.259   1.3830   0.0686  -0.5748
 MVE  H013  H  HCH3  0   0.228  -7.0780  -1.9285   3.2668
 MVE  H012  H  HCH3  0   0.227  -5.5822  -2.8275   2.9790
 MVE  H011  H  HCH3  0   0.230  -5.7591  -1.8418   4.4312
 MVE  H022  H  HCH2  0   0.209  -5.7876   0.2277   3.1082
 MVE  H021  H  HCH2  0   0.206  -4.3198  -0.6877   2.7669
 MVE  H061  H  HCR6  0   0.262  -4.2186  -2.5404   0.3599
 MVE  H071  H  HCR6  0   0.258  -1.9425  -3.3849   0.0288
 MVE  H142  H  HCH2  0   0.275   5.8959  -0.8327  -2.4969
 MVE  H141  H  HCH2  0   0.272   5.6754   0.8797  -2.1996
 MVE  H151  H  HCH2  0   0.248   6.9228  -1.0946  -0.2224
 MVE  H152  H  HCH2  0   0.276   7.7673   0.1393  -1.1536
 MVE  H191  H  HCH1  0   0.286   6.0226   2.9264   2.0053
 MVE  H202  H  HCH2  0   0.256   8.5175   4.3079   0.8426
 MVE  H201  H  HCH2  0   0.261   7.2020   5.0606   1.8579
 MVE  H211  H  HCH2  0   0.262   7.7228   3.4388   3.7157
 MVE  H212  H  HCH2  0   0.257   9.0259   2.6895   2.6857
 MVE  H221  H  HCH2  0   0.277   5.0063   1.4138   1.7119
 MVE  H222  H  HCH2  0   0.253   5.2329  -0.3081   1.4849
 MVE  H232  H  HCH2  0   0.257   4.0449   1.6434  -0.5465
 MVE  H231  H  HCH2  0   0.277   3.1735   0.4473   0.4080
 MVE  H241  H  HCR6  0   0.278   5.6995  -2.6951  -1.5183
 MVE  H251  H  HCR6  0   0.281   4.6406  -4.8922  -1.3641
 MVE  H281  H  HCR5  0   0.287   0.2288  -4.0997  -0.3371
 MVE  H301  H  HCR6  0   0.250  -2.6265   1.4278   0.1081
 MVE  H312  H  HCH2  0   0.237  -5.1913   0.3696  -1.7406
 MVE  H311  H  HCH2  0   0.243  -5.8410  -1.1703  -1.2233
 MVE  H322  H  HCH2  0   0.240  -7.6570   0.3558  -1.9080
 MVE  H321  H  HCH2  0   0.234  -7.8145  -0.0889  -0.2290
 MVE  H341  H  HCH1  0   0.196  -5.8418   2.4749  -2.0276
 MVE  H353  H  HCH3  0   0.230  -8.0189   1.8858  -3.1586
 MVE  H352  H  HCH3  0   0.216  -8.7847   3.2363  -2.3209
 MVE  H351  H  HCH3  0   0.223  -7.4983   3.5230  -3.4979
 MVE  H363  H  HCH3  0   0.223  -7.4581   4.5917  -0.5391
 MVE  H362  H  HCH3  0   0.235  -5.7228   4.2924  -0.3784
 MVE  H361  H  HCH3  0   0.237  -6.3689   4.8877  -1.8942
 MVE  H372  H  HCH2  0   0.238  -7.1842   1.4448   1.4882
 MVE  H371  H  HCH2  0   0.249  -6.6413   3.0511   1.1050
 MVE  H381  H  HCH2  0   0.251  -4.7039   1.7039   1.7711
 MVE  H382  H  HCH2  0   0.245  -4.5616   2.1351   0.0862
 MVE  C17   C  C     0   0.599   7.4283   1.8265   0.6782
 MVE  C34   C  CH1   0  -0.070  -6.7954   2.8046  -1.5828

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
 MVE  O18  C17   double    1.227  0.020  1.227
 MVE  C14  C15   single    1.524  0.020  1.524
 MVE  C14  N13   single    1.452  0.020  1.452
 MVE  C15  N16   single    1.453  0.020  1.453
 MVE  C17  N16   single    1.355  0.020  1.355
 MVE  C17  C19   single    1.491  0.020  1.491
 MVE  C20  C21   single    1.484  0.020  1.484
 MVE  C20  C19   single    1.506  0.020  1.506
 MVE  C21  C19   single    1.510  0.020  1.510
 MVE  N16  C22   single    1.451  0.020  1.451
 MVE  N13  C12   single    1.368  0.020  1.368
 MVE  N13  C23   single    1.458  0.020  1.458
 MVE  C24  C12   aromatic  1.379  0.020  1.379
 MVE  C24  C25   aromatic  1.410  0.020  1.410
 MVE  C12  C11   aromatic  1.433  0.020  1.433
 MVE  C25  N26   aromatic  1.297  0.020  1.297
 MVE  C23  C22   single    1.525  0.020  1.525
 MVE  C11  N27   aromatic  1.391  0.020  1.391
 MVE  C11  C10   aromatic  1.384  0.020  1.384
 MVE  N26  N27   aromatic  1.342  0.020  1.342
 MVE  N27  C28   aromatic  1.350  0.020  1.350
 MVE  C10  C09   aromatic  1.409  0.020  1.409
 MVE  C28  C09   aromatic  1.385  0.020  1.385
 MVE  C09  C08   single    1.461  0.020  1.461
 MVE  C08  C07   aromatic  1.397  0.020  1.397
 MVE  C08  N29   aromatic  1.330  0.020  1.330
 MVE  C07  C06   aromatic  1.379  0.020  1.379
 MVE  N29  C30   aromatic  1.328  0.020  1.328
 MVE  C06  C05   aromatic  1.395  0.020  1.395
 MVE  C01  C02   single    1.512  0.020  1.512
 MVE  C30  C05   aromatic  1.389  0.020  1.389
 MVE  C05  C04   single    1.521  0.020  1.521
 MVE  C02  O03   single    1.413  0.020  1.413
 MVE  O03  C04   single    1.418  0.020  1.418
 MVE  C04  C31   single    1.535  0.020  1.535
 MVE  C04  C38   single    1.533  0.020  1.533
 MVE  C31  C32   single    1.531  0.020  1.531
 MVE  C38  C37   single    1.529  0.020  1.529
 MVE  C32  N33   single    1.456  0.020  1.456
 MVE  C37  N33   single    1.455  0.020  1.455
 MVE  N33  C34   single    1.468  0.020  1.468
 MVE  C36  C34   single    1.525  0.020  1.525
 MVE  C34  C35   single    1.528  0.020  1.528
 MVE  C10  H101  single    0.930  0.020  1.080
 MVE  C01  H013  single    0.970  0.020  1.090
 MVE  C01  H012  single    0.970  0.020  1.090
 MVE  C01  H011  single    0.970  0.020  1.090
 MVE  C02  H022  single    0.970  0.020  1.090
 MVE  C02  H021  single    0.970  0.020  1.090
 MVE  C06  H061  single    0.930  0.020  1.080
 MVE  C07  H071  single    0.930  0.020  1.080
 MVE  C14  H142  single    0.970  0.020  1.090
 MVE  C14  H141  single    0.970  0.020  1.090
 MVE  C15  H151  single    0.970  0.020  1.090
 MVE  C15  H152  single    0.970  0.020  1.090
 MVE  C19  H191  single    0.970  0.020  1.090
 MVE  C20  H202  single    0.970  0.020  1.090
 MVE  C20  H201  single    0.970  0.020  1.090
 MVE  C21  H211  single    0.970  0.020  1.090
 MVE  C21  H212  single    0.970  0.020  1.090
 MVE  C22  H221  single    0.970  0.020  1.090
 MVE  C22  H222  single    0.970  0.020  1.090
 MVE  C23  H232  single    0.970  0.020  1.090
 MVE  C23  H231  single    0.970  0.020  1.090
 MVE  C24  H241  single    0.930  0.020  1.080
 MVE  C25  H251  single    0.930  0.020  1.080
 MVE  C28  H281  single    0.930  0.020  1.080
 MVE  C30  H301  single    0.930  0.020  1.080
 MVE  C31  H312  single    0.970  0.020  1.090
 MVE  C31  H311  single    0.970  0.020  1.090
 MVE  C32  H322  single    0.970  0.020  1.090
 MVE  C32  H321  single    0.970  0.020  1.090
 MVE  C34  H341  single    0.970  0.020  1.090
 MVE  C35  H353  single    0.970  0.020  1.090
 MVE  C35  H352  single    0.970  0.020  1.090
 MVE  C35  H351  single    0.970  0.020  1.090
 MVE  C36  H363  single    0.970  0.020  1.090
 MVE  C36  H362  single    0.970  0.020  1.090
 MVE  C36  H361  single    0.970  0.020  1.090
 MVE  C37  H372  single    0.970  0.020  1.090
 MVE  C37  H371  single    0.970  0.020  1.090
 MVE  C38  H381  single    0.970  0.020  1.090
 MVE  C38  H382  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
 MVE  H101  C10  C09   125.44  3.000
 MVE  H101  C10  C11   126.99  3.000
 MVE  C09   C10  C11   107.55  3.000
 MVE  N27   C11  C12   117.44  3.000
 MVE  N27   C11  C10   106.81  3.000
 MVE  C12   C11  C10   135.67  3.000
 MVE  C24   C12  N13   124.07  3.000
 MVE  C24   C12  C11   115.82  3.000
 MVE  N13   C12  C11   120.00  3.000
 MVE  C23   N13  C14   110.87  3.000
 MVE  C23   N13  C12   120.88  3.000
 MVE  C14   N13  C12   119.78  3.000
 MVE  H011  C01  H012  108.00  3.000
 MVE  H011  C01  H013  107.76  3.000
 MVE  H012  C01  H013  108.36  3.000
 MVE  H011  C01  C02   109.93  3.000
 MVE  H012  C01  C02   111.36  3.000
 MVE  H013  C01  C02   111.30  3.000
 MVE  H021  C02  H022  106.95  3.000
 MVE  H021  C02  O03   111.16  3.000
 MVE  H022  C02  O03   110.77  3.000
 MVE  H021  C02  C01   109.82  3.000
 MVE  H022  C02  C01   109.79  3.000
 MVE  O03   C02  C01   108.34  3.000
 MVE  O03   C04  C38   111.46  3.000
 MVE  C38   C04  C31   107.90  3.000
 MVE  O03   C04  C31   105.06  3.000
 MVE  C38   C04  C05   113.72  3.000
 MVE  C31   C04  C05   109.04  3.000
 MVE  O03   C04  C05   109.27  3.000
 MVE  C30   C05  C06   116.02  3.000
 MVE  C30   C05  C04   124.02  3.000
 MVE  C06   C05  C04   119.91  3.000
 MVE  H061  C06  C07   119.43  3.000
 MVE  H061  C06  C05   120.41  3.000
 MVE  C07   C06  C05   120.15  3.000
 MVE  H071  C07  C08   120.95  3.000
 MVE  H071  C07  C06   119.87  3.000
 MVE  C08   C07  C06   119.18  3.000
 MVE  N29   C08  C09   116.98  3.000
 MVE  N29   C08  C07   121.07  3.000
 MVE  C09   C08  C07   121.95  3.000
 MVE  C28   C09  C08   126.55  3.000
 MVE  C08   C09  C10   125.76  3.000
 MVE  C28   C09  C10   107.68  3.000
 MVE  H141  C14  H142  106.79  3.000
 MVE  H141  C14  C15   108.80  3.000
 MVE  H142  C14  C15   110.91  3.000
 MVE  H141  C14  N13   107.38  3.000
 MVE  H142  C14  N13   110.25  3.000
 MVE  C15   C14  N13   112.48  3.000
 MVE  H152  C15  H151  107.72  3.000
 MVE  H152  C15  N16   109.82  3.000
 MVE  H151  C15  N16   109.40  3.000
 MVE  H152  C15  C14   109.98  3.000
 MVE  H151  C15  C14   110.70  3.000
 MVE  N16   C15  C14   109.20  3.000
 MVE  H191  C19  C21   115.56  3.000
 MVE  H191  C19  C20   114.98  3.000
 MVE  C21   C19  C20    58.95  3.000
 MVE  H191  C19  C17   118.99  3.000
 MVE  C21   C19  C17   117.05  3.000
 MVE  C20   C19  C17   117.31  3.000
 MVE  H201  C20  H202  114.96  3.000
 MVE  H201  C20  C21   118.41  3.000
 MVE  H202  C20  C21   118.19  3.000
 MVE  H201  C20  C19   116.36  3.000
 MVE  H202  C20  C19   117.55  3.000
 MVE  C21   C20  C19    60.66  3.000
 MVE  H212  C21  H211  114.73  3.000
 MVE  H212  C21  C20   118.13  3.000
 MVE  H211  C21  C20   118.85  3.000
 MVE  H212  C21  C19   117.18  3.000
 MVE  H211  C21  C19   116.86  3.000
 MVE  C20   C21  C19    60.39  3.000
 MVE  H222  C22  H221  106.87  3.000
 MVE  H222  C22  N16   109.02  3.000
 MVE  H221  C22  N16   111.47  3.000
 MVE  H222  C22  C23   109.32  3.000
 MVE  H221  C22  C23   109.13  3.000
 MVE  N16   C22  C23   110.92  3.000
 MVE  H231  C23  H232  107.88  3.000
 MVE  H231  C23  C22   108.63  3.000
 MVE  H232  C23  C22   109.84  3.000
 MVE  H231  C23  N13   111.07  3.000
 MVE  H232  C23  N13   108.76  3.000
 MVE  C22   C23  N13   110.61  3.000
 MVE  H241  C24  C25   117.89  3.000
 MVE  H241  C24  C12   122.16  3.000
 MVE  C25   C24  C12   119.88  3.000
 MVE  H251  C25  N26   114.92  3.000
 MVE  H251  C25  C24   119.26  3.000
 MVE  N26   C25  C24   125.80  3.000
 MVE  H281  C28  N27   120.28  3.000
 MVE  H281  C28  C09   131.82  3.000
 MVE  N27   C28  C09   107.89  3.000
 MVE  H301  C30  N29   114.95  3.000
 MVE  H301  C30  C05   120.62  3.000
 MVE  N29   C30  C05   124.42  3.000
 MVE  H311  C31  H312  106.25  3.000
 MVE  H311  C31  C32   109.62  3.000
 MVE  H312  C31  C32   110.33  3.000
 MVE  H311  C31  C04   109.72  3.000
 MVE  H312  C31  C04   108.77  3.000
 MVE  C32   C31  C04   111.97  3.000
 MVE  H321  C32  H322  106.04  3.000
 MVE  H321  C32  N33   108.19  3.000
 MVE  H322  C32  N33   110.22  3.000
 MVE  H321  C32  C31   109.23  3.000
 MVE  H322  C32  C31   108.85  3.000
 MVE  N33   C32  C31   114.00  3.000
 MVE  H351  C35  H352  108.12  3.000
 MVE  H351  C35  H353  106.85  3.000
 MVE  H352  C35  H353  107.94  3.000
 MVE  H351  C35  C34   110.27  3.000
 MVE  H352  C35  C34   110.42  3.000
 MVE  H353  C35  C34   113.05  3.000
 MVE  H361  C36  H362  106.94  3.000
 MVE  H361  C36  H363  107.81  3.000
 MVE  H362  C36  H363  108.25  3.000
 MVE  H361  C36  C34   109.39  3.000
 MVE  H362  C36  C34   113.04  3.000
 MVE  H363  C36  C34   111.19  3.000
 MVE  H371  C37  H372  105.53  3.000
 MVE  H371  C37  N33   110.25  3.000
 MVE  H372  C37  N33   107.49  3.000
 MVE  H371  C37  C38   109.73  3.000
 MVE  H372  C37  C38   109.57  3.000
 MVE  N33   C37  C38   113.90  3.000
 MVE  H382  C38  H381  105.90  3.000
 MVE  H382  C38  C37   108.80  3.000
 MVE  H381  C38  C37   110.18  3.000
 MVE  H382  C38  C04   109.66  3.000
 MVE  H381  C38  C04   111.51  3.000
 MVE  C37   C38  C04   110.65  3.000
 MVE  C22   N16  C17   127.02  3.000
 MVE  C22   N16  C15   112.57  3.000
 MVE  C17   N16  C15   120.37  3.000
 MVE  N27   N26  C25   114.31  3.000
 MVE  N26   N27  C28   123.20  3.000
 MVE  C28   N27  C11   110.06  3.000
 MVE  N26   N27  C11   126.65  3.000
 MVE  C30   N29  C08   119.15  3.000
 MVE  C37   N33  C34   116.43  3.000
 MVE  C34   N33  C32   113.45  3.000
 MVE  C37   N33  C32   108.52  3.000
 MVE  C04   O03  C02   116.99  3.000
 MVE  O18   C17  N16   121.38  3.000
 MVE  N16   C17  C19   118.71  3.000
 MVE  O18   C17  C19   119.91  3.000
 MVE  H341  C34  N33   111.43  3.000
 MVE  H341  C34  C36   106.83  3.000
 MVE  N33   C34  C36   112.28  3.000
 MVE  H341  C34  C35   107.64  3.000
 MVE  C36   C34  C35   108.64  3.000
 MVE  N33   C34  C35   109.84  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
 MVE  CONST_01  C24   C12  C11  C10   180.00   0.0  0
 MVE  CONST_02  N26   N27  C11  C10   180.00   0.0  0
 MVE  CONST_03  C28   N27  C11  C10     0.00   0.0  0
 MVE  CONST_04  N27   C28  C09  C10     0.00   0.0  0
 MVE  CONST_05  C07   C08  C09  C10   180.00   0.0  0
 MVE  CONST_06  N29   C08  C09  C10     0.00   0.0  0
 MVE  CONST_07  C25   C24  C12  C11     0.00   0.0  0
 MVE  CONST_08  C25   N26  N27  C11     0.00   0.0  0
 MVE  CONST_09  C09   C28  N27  C11     0.00   0.0  0
 MVE  CONST_10  C28   C09  C10  C11     0.00   0.0  0
 MVE  CONST_11  C08   C09  C10  C11   180.00   0.0  0
 MVE  CONST_12  N26   C25  C24  C12     0.00   0.0  0
 MVE  CONST_13  N26   N27  C11  C12     0.00   0.0  0
 MVE  CONST_14  C28   N27  C11  C12   180.00   0.0  0
 MVE  CONST_15  C09   C10  C11  C12   180.00   0.0  0
 MVE  CONST_16  C08   C07  C06  C05     0.00   0.0  0
 MVE  CONST_17  C08   N29  C30  C05     0.00   0.0  0
 MVE  CONST_18  C09   C08  C07  C06   180.00   0.0  0
 MVE  CONST_19  N29   C08  C07  C06     0.00   0.0  0
 MVE  CONST_20  N29   C30  C05  C06     0.00   0.0  0
 MVE  CONST_21  C28   C09  C08  C07     0.00   0.0  0
 MVE  CONST_22  C30   N29  C08  C07     0.00   0.0  0
 MVE  CONST_23  C30   C05  C06  C07     0.00   0.0  0
 MVE  CONST_24  N27   C28  C09  C08   180.00   0.0  0
 MVE  CONST_25  N27   C11  C10  C09     0.00   0.0  0
 MVE  CONST_26  N26   N27  C28  C09   180.00   0.0  0
 MVE  CONST_27  C30   N29  C08  C09   180.00   0.0  0
 MVE  CONST_28  N27   C11  C12  C24     0.00   0.0  0
 MVE  CONST_29  N27   N26  C25  C24     0.00   0.0  0
 MVE  CONST_30  C28   N27  N26  C25   180.00   0.0  0
 MVE  CONST_31  N29   C08  C09  C28   180.00   0.0  0
 MVE  CONST_32  N13   C12  C11  C10     0.00   0.0  0
 MVE  CONST_33  C25   C24  C12  N13   180.00   0.0  0
 MVE  CONST_34  N27   C11  C12  N13   180.00   0.0  0
 MVE  CONST_35  C07   C06  C05  C04   180.00   0.0  0
 MVE  CONST_36  N29   C30  C05  C04   180.00   0.0  0
 MVE  CONST_37  C19   C17  N16  C15   180.00   0.0  0
 MVE  CONST_38  C22   N16  C17  C19     0.00   0.0  0
 MVE  CONST_39  H281  C28  C09  C10   180.00   0.0  0
 MVE  CONST_40  H241  C24  C12  C11   180.00   0.0  0
 MVE  CONST_41  H251  C25  C24  C12   180.00   0.0  0
 MVE  CONST_42  H101  C10  C11  C12     0.00   0.0  0
 MVE  CONST_43  H061  C06  C05  C04     0.00   0.0  0
 MVE  CONST_44  H301  C30  C05  C04     0.00   0.0  0
 MVE  CONST_45  H071  C07  C06  C05   180.00   0.0  0
 MVE  CONST_46  O18   C17  N16  C15     0.00   0.0  0
 MVE  CONST_47  O18   C17  N16  C22   180.00   0.0  0
 MVE  Var_01    C14   N13  C12  C11  -165.93  30.0  2
 MVE  Var_02    C15   C14  N13  C12   -91.97  30.0  1
 MVE  Var_03    C22   C23  N13  C12    92.58  30.0  1
 MVE  Var_04    N16   C15  C14  N13   -55.43  30.0  1
 MVE  Var_05    N16   C22  C23  N13    55.39  30.0  1
 MVE  Var_06    N33   C32  C31  C04    55.54  30.0  1
 MVE  Var_07    N33   C37  C38  C04   -58.96  30.0  1
 MVE  Var_08    C22   N16  C15  C14    55.51  30.0  1
 MVE  Var_09    C23   C22  N16  C15   -56.51  30.0  1
 MVE  Var_10    C37   N33  C32  C31   -55.92  30.0  1
 MVE  Var_11    C38   C37  N33  C32    57.98  30.0  1
 MVE  Var_12    C21   C20  C19  C17  -106.65  30.0  1
 MVE  Var_13    N16   C17  C19  C20  -155.58  30.0  3
 MVE  Var_14    H211  C21  C20  C19  -106.28  30.0  1
 MVE  Var_15    C36   C34  N33  C32  -167.99  30.0  3
 MVE  Var_16    H022  C02  O03  C04    75.32  30.0  1
 MVE  Var_17    H363  C36  C34  N33   -53.71  30.0  3
 MVE  Var_18    H353  C35  C34  N33   -59.22  30.0  3
 MVE  Var_19    H013  C01  C02  O03   -58.26  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
 MVE  chir_01  C04  C05  C31  C38  positiv
 MVE  chir_02  C19  C17  C20  C21  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
 MVE  plan-1  C04   0.020
 MVE  plan-1  C05   0.020
 MVE  plan-1  C06   0.020
 MVE  plan-1  C07   0.020
 MVE  plan-1  C08   0.020
 MVE  plan-1  C09   0.020
 MVE  plan-1  C30   0.020
 MVE  plan-1  N29   0.020
 MVE  plan-1  H061  0.020
 MVE  plan-1  H071  0.020
 MVE  plan-1  H301  0.020
 MVE  plan-2  C15   0.020
 MVE  plan-2  C19   0.020
 MVE  plan-2  C22   0.020
 MVE  plan-2  N16   0.020
 MVE  plan-2  O18   0.020
 MVE  plan-2  C17   0.020
 MVE  plan-3  C10   0.020
 MVE  plan-3  C11   0.020
 MVE  plan-3  C12   0.020
 MVE  plan-3  N13   0.020
 MVE  plan-3  C08   0.020
 MVE  plan-3  C09   0.020
 MVE  plan-3  C24   0.020
 MVE  plan-3  C25   0.020
 MVE  plan-3  C28   0.020
 MVE  plan-3  N26   0.020
 MVE  plan-3  N27   0.020
 MVE  plan-3  H101  0.020
 MVE  plan-3  H241  0.020
 MVE  plan-3  H251  0.020
 MVE  plan-3  H281  0.020

