# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 04:15:45 2020
#   Inital geometry file: a 237 line input string
#   Ligand name: methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(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
 HV1  HV1  'methyl [(1S)-1-({2-[(4R)-4-benzyl-4-hydroxy-5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-5-oxopentanoyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name)'  ligand  91  48  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HV1
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
 HV1  C4    C   CH2   0  -0.586  -2.9505   0.8368   -6.7884
 HV1  C14   C   CH2   0  -0.466  -4.3139   0.4100   -6.2576
 HV1  N1    N   NT    0  -0.343  -0.5534   0.4700   -6.4130
 HV1  N2    N   NH1   0  -0.498  -0.3163   1.3419   -7.4340
 HV1  N3    N   NH1   0  -0.672  -0.4010   4.6553   -8.5545
 HV1  O50   O   O     0  -0.463  -2.0285  -0.6632   -5.1583
 HV1  C25   C   C     0   0.589  -1.8317   0.1445   -6.0448
 HV1  C42   C   C     0   0.590  -0.1217   2.6594   -7.2094
 HV1  C36   C   CH3   0  -0.434  -3.6502   5.9265   -9.0962
 HV1  O37   O   O2    0  -0.482  -2.2597   5.8289   -8.7966
 HV1  C38   C   C     0   0.756  -1.7262   4.6078   -8.8016
 HV1  O39   O   O     0  -0.497  -2.3442   3.5840   -9.0049
 HV1  C41   C   CH1   0  -0.133   0.3607   3.4444   -8.4254
 HV1  C35   C   CT    0  -0.143   1.8841   3.7431   -8.3710
 HV1  C47   C   CH3   0  -0.635   2.2973   4.3056   -9.7339
 HV1  C46   C   CH3   0  -0.653   2.2583   4.7387   -7.2696
 HV1  C45   C   CH3   0  -0.653   2.6473   2.4390   -8.1320
 HV1  O44   O   O     0  -0.472  -0.3057   3.1803   -6.1230
 HV1  C27   C   CH2   0  -0.367   0.6213  -0.1125   -5.7898
 HV1  C28   C   CR6   0   0.106   1.3876  -1.0000   -6.7367
 HV1  C29   C   CR16  0  -0.289   0.7268  -1.9229   -7.5423
 HV1  C30   C   CR16  0  -0.209   1.4281  -2.7496   -8.4067
 HV1  C31   C   CR6   0  -0.124   2.8113  -2.6523   -8.4600
 HV1  BR    BR  BR    0  -0.046   3.7766  -3.7692   -9.6380
 HV1  C32   C   CR16  0  -0.212   3.4942  -1.7459   -7.6649
 HV1  C33   C   CR16  0  -0.297   2.7728  -0.9238   -6.8098
 HV1  C1    C   CT    0   0.143  -5.4758   1.2444   -6.7924
 HV1  O22   O   OH1   0  -0.664  -5.5519   1.0477   -8.1758
 HV1  C15   C   CH2   0  -0.541  -6.8053   0.8433   -6.0977
 HV1  C16   C   CR6   0   0.145  -7.1800  -0.5945   -6.3106
 HV1  C17   C   CR16  0  -0.299  -7.8214  -1.0001   -7.4798
 HV1  C18   C   CR16  0  -0.243  -8.1568  -2.3320   -7.6802
 HV1  C19   C   CR16  0  -0.271  -7.8533  -3.2830   -6.7139
 HV1  C20   C   CR16  0  -0.243  -7.2176  -2.8910   -5.5435
 HV1  C21   C   CR16  0  -0.309  -6.8867  -1.5568   -5.3462
 HV1  C2    C   C     0   0.528  -5.3085   2.7559   -6.5378
 HV1  O3    O   O     0  -0.486  -5.7143   3.5475   -7.3783
 HV1  N4    N   NH1   0  -0.627  -4.7768   3.1167   -5.3637
 HV1  C5    C   CR15  0  -0.148  -4.4704   4.4668   -4.9805
 HV1  C6    C   CR56  0   0.111  -5.0008   4.8577   -3.6252
 HV1  C7    C   CR16  0  -0.324  -6.1901   4.4962   -3.0181
 HV1  C8    C   CR16  0  -0.262  -6.4720   4.9996   -1.7513
 HV1  C9    C   CR16  0  -0.256  -5.5733   5.8509   -1.1169
 HV1  C10   C   CR16  0  -0.337  -4.3786   6.2103   -1.7351
 HV1  C11   C   CR56  0   0.095  -4.0967   5.7049   -2.9936
 HV1  C12   C   CH2   0  -0.506  -2.8964   5.9246   -3.8720
 HV1  C13   C   CR15  0  -0.006  -2.9486   4.7301   -4.8360
 HV1  O14   O   OH1   0  -0.698  -2.3396   3.6010   -4.2588
 HV1  H4C1  H   HCH2  0   0.271  -2.8160   1.9174   -6.7071
 HV1  H4C2  H   HCH2  0   0.289  -2.8699   0.6221   -7.8557
 HV1  H141  H   HCH2  0   0.241  -4.3268   0.4292   -5.1649
 HV1  H142  H   HCH2  0   0.276  -4.4970  -0.6334   -6.5195
 HV1  H2    H   HNH1  0   0.422  -0.1836   0.9530   -8.3575
 HV1  H271  H   HCH2  0   0.295   0.2916  -0.6783   -4.9199
 HV1  H272  H   HCH2  0   0.272   1.2600   0.6909   -5.4163
 HV1  H3    H   HNH1  0   0.404   0.0135   5.5338   -8.2886
 HV1  H41   H   HCH1  0   0.282   0.2014   2.8283   -9.3173
 HV1  H361  H   HCH3  0   0.234  -3.8568   5.6237  -10.1229
 HV1  H362  H   HCH3  0   0.246  -3.9053   6.9755   -8.9762
 HV1  H363  H   HCH3  0   0.248  -4.2533   5.3243   -8.4190
 HV1  H471  H   HCH3  0   0.234   1.7717   5.2287   -9.9805
 HV1  H472  H   HCH3  0   0.233   2.1017   3.5844  -10.5299
 HV1  H473  H   HCH3  0   0.238   3.3661   4.5243   -9.7382
 HV1  H461  H   HCH3  0   0.244   1.9565   4.3984   -6.2803
 HV1  H462  H   HCH3  0   0.241   3.3417   4.8667   -7.2596
 HV1  H463  H   HCH3  0   0.227   1.8344   5.7331   -7.4271
 HV1  H451  H   HCH3  0   0.248   3.7182   2.6213   -8.2308
 HV1  H452  H   HCH3  0   0.234   2.3820   1.6661   -8.8559
 HV1  H453  H   HCH3  0   0.230   2.4833   2.0376   -7.1309
 HV1  H29   H   HCR6  0   0.268  -0.3522  -2.0125   -7.5053
 HV1  H33   H   HCR6  0   0.268   3.3095  -0.2096   -6.1973
 HV1  H30   H   HCR6  0   0.282   0.8927  -3.4586   -9.0238
 HV1  H32   H   HCR6  0   0.282   4.5719  -1.6643   -7.7071
 HV1  H22   H   HOH1  0   0.444  -5.9211   1.8553   -8.5598
 HV1  H151  H   HCH2  0   0.258  -6.7224   1.0489   -5.0273
 HV1  H152  H   HCH2  0   0.266  -7.5989   1.4905   -6.4825
 HV1  H17   H   HCR6  0   0.242  -8.0677  -0.2655   -8.2358
 HV1  H21   H   HCR6  0   0.247  -6.3953  -1.2561   -4.4278
 HV1  H18   H   HCR6  0   0.252  -8.6587  -2.6290   -8.5924
 HV1  H19   H   HCR6  0   0.253  -8.1165  -4.3213   -6.8701
 HV1  H20   H   HCR6  0   0.253  -6.9819  -3.6230   -4.7815
 HV1  H4    H   HNH1  0   0.402  -4.4161   2.4010   -4.7527
 HV1  H5    H   HCR5  0   0.287  -4.8808   5.1349   -5.7421
 HV1  H13   H   HCR5  0   0.233  -2.4999   4.9726   -5.8039
 HV1  H7    H   HCR6  0   0.248  -6.8858   3.8279   -3.5120
 HV1  H8    H   HCR6  0   0.254  -7.3935   4.7234   -1.2548
 HV1  H9    H   HCR6  0   0.254  -5.8019   6.2317   -0.1297
 HV1  H10   H   HCR6  0   0.249  -3.6802   6.8675   -1.2311
 HV1  H121  H   HCH2  0   0.256  -3.0001   6.8615   -4.4290
 HV1  H122  H   HCH2  0   0.259  -1.9509   5.9752   -3.3301
 HV1  H14   H   HOH1  0   0.467  -1.6066   3.3210   -4.8266

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
 HV1  C4   C14   single    1.524  0.020  1.524
 HV1  N1   N2    single    1.363  0.020  1.363
 HV1  C4   C25   single    1.511  0.020  1.511
 HV1  N1   C25   single    1.370  0.020  1.370
 HV1  O50  C25   double    1.215  0.020  1.215
 HV1  N2   C42   single    1.351  0.020  1.351
 HV1  C36  O37   single    1.426  0.020  1.426
 HV1  N3   C38   single    1.349  0.020  1.349
 HV1  O37  C38   single    1.333  0.020  1.333
 HV1  C38  O39   double    1.213  0.020  1.213
 HV1  N3   C41   single    1.436  0.020  1.436
 HV1  C42  C41   single    1.526  0.020  1.526
 HV1  C41  C35   single    1.553  0.020  1.553
 HV1  C35  C47   single    1.531  0.020  1.531
 HV1  C35  C46   single    1.531  0.020  1.531
 HV1  C35  C45   single    1.530  0.020  1.530
 HV1  C42  O44   double    1.219  0.020  1.219
 HV1  N1   C27   single    1.452  0.020  1.452
 HV1  C27  C28   single    1.507  0.020  1.507
 HV1  C28  C29   aromatic  1.392  0.020  1.392
 HV1  C29  C30   aromatic  1.387  0.020  1.387
 HV1  C30  C31   aromatic  1.388  0.020  1.388
 HV1  C31  BR    single    1.889  0.020  1.889
 HV1  C31  C32   aromatic  1.386  0.020  1.386
 HV1  C28  C33   aromatic  1.389  0.020  1.389
 HV1  C32  C33   aromatic  1.388  0.020  1.388
 HV1  C14  C1    single    1.527  0.020  1.527
 HV1  C1   O22   single    1.399  0.020  1.399
 HV1  C1   C15   single    1.553  0.020  1.553
 HV1  C15  C16   single    1.501  0.020  1.501
 HV1  C16  C17   aromatic  1.394  0.020  1.394
 HV1  C17  C18   aromatic  1.388  0.020  1.388
 HV1  C18  C19   aromatic  1.389  0.020  1.389
 HV1  C19  C20   aromatic  1.388  0.020  1.388
 HV1  C16  C21   aromatic  1.394  0.020  1.394
 HV1  C20  C21   aromatic  1.389  0.020  1.389
 HV1  C1   C2    single    1.542  0.020  1.542
 HV1  C2   O3    double    1.224  0.020  1.224
 HV1  C2   N4    single    1.338  0.020  1.338
 HV1  N4   C5    single    1.437  0.020  1.437
 HV1  C5   C6    single    1.507  0.020  1.507
 HV1  C6   C7    aromatic  1.383  0.020  1.383
 HV1  C7   C8    aromatic  1.392  0.020  1.392
 HV1  C8   C9    aromatic  1.391  0.020  1.391
 HV1  C9   C10   aromatic  1.392  0.020  1.392
 HV1  C6   C11   aromatic  1.391  0.020  1.391
 HV1  C10  C11   aromatic  1.385  0.020  1.385
 HV1  C11  C12   single    1.504  0.020  1.504
 HV1  C5   C13   single    1.551  0.020  1.551
 HV1  C12  C13   single    1.536  0.020  1.536
 HV1  C13  O14   single    1.407  0.020  1.407
 HV1  C4   H4C1  single    0.970  0.020  1.090
 HV1  C4   H4C2  single    0.970  0.020  1.090
 HV1  C14  H141  single    0.970  0.020  1.090
 HV1  C14  H142  single    0.970  0.020  1.090
 HV1  N2   H2    single    0.860  0.020  1.020
 HV1  C27  H271  single    0.970  0.020  1.090
 HV1  C27  H272  single    0.970  0.020  1.090
 HV1  N3   H3    single    0.860  0.020  1.020
 HV1  C41  H41   single    0.970  0.020  1.090
 HV1  C36  H361  single    0.970  0.020  1.090
 HV1  C36  H362  single    0.970  0.020  1.090
 HV1  C36  H363  single    0.970  0.020  1.090
 HV1  C47  H471  single    0.970  0.020  1.090
 HV1  C47  H472  single    0.970  0.020  1.090
 HV1  C47  H473  single    0.970  0.020  1.090
 HV1  C46  H461  single    0.970  0.020  1.090
 HV1  C46  H462  single    0.970  0.020  1.090
 HV1  C46  H463  single    0.970  0.020  1.090
 HV1  C45  H451  single    0.970  0.020  1.090
 HV1  C45  H452  single    0.970  0.020  1.090
 HV1  C45  H453  single    0.970  0.020  1.090
 HV1  C29  H29   single    0.930  0.020  1.080
 HV1  C33  H33   single    0.930  0.020  1.080
 HV1  C30  H30   single    0.930  0.020  1.080
 HV1  C32  H32   single    0.930  0.020  1.080
 HV1  O22  H22   single    0.850  0.020  0.980
 HV1  C15  H151  single    0.970  0.020  1.090
 HV1  C15  H152  single    0.970  0.020  1.090
 HV1  C17  H17   single    0.930  0.020  1.080
 HV1  C21  H21   single    0.930  0.020  1.080
 HV1  C18  H18   single    0.930  0.020  1.080
 HV1  C19  H19   single    0.930  0.020  1.080
 HV1  C20  H20   single    0.930  0.020  1.080
 HV1  N4   H4    single    0.860  0.020  1.020
 HV1  C5   H5    single    0.970  0.020  1.090
 HV1  C13  H13   single    0.970  0.020  1.090
 HV1  C7   H7    single    0.930  0.020  1.080
 HV1  C8   H8    single    0.930  0.020  1.080
 HV1  C9   H9    single    0.930  0.020  1.080
 HV1  C10  H10   single    0.930  0.020  1.080
 HV1  C12  H121  single    0.970  0.020  1.090
 HV1  C12  H122  single    0.970  0.020  1.090
 HV1  O14  H14   single    0.850  0.020  0.980

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
 HV1  H4C2  C4   H4C1  104.97  3.000
 HV1  H4C2  C4   C25   109.65  3.000
 HV1  H4C1  C4   C25   108.99  3.000
 HV1  H4C2  C4   C14   110.58  3.000
 HV1  H4C1  C4   C14   111.18  3.000
 HV1  C25   C4   C14   111.26  3.000
 HV1  H142  C14  H141  104.76  3.000
 HV1  H142  C14  C1    108.10  3.000
 HV1  H141  C14  C1    109.36  3.000
 HV1  H142  C14  C4    109.53  3.000
 HV1  H141  C14  C4    110.72  3.000
 HV1  C1    C14  C4    113.93  3.000
 HV1  C27   N1   C25   122.99  3.000
 HV1  C27   N1   N2    115.94  3.000
 HV1  C25   N1   N2    121.04  3.000
 HV1  H2    N2   C42   120.56  3.000
 HV1  H2    N2   N1    117.45  3.000
 HV1  C42   N2   N1    121.62  3.000
 HV1  H3    N3   C41   119.56  3.000
 HV1  H3    N3   C38   118.91  3.000
 HV1  C41   N3   C38   120.52  3.000
 HV1  O50   C25  N1    120.35  3.000
 HV1  O50   C25  C4    122.92  3.000
 HV1  N1    C25  C4    116.73  3.000
 HV1  O44   C42  C41   122.57  3.000
 HV1  O44   C42  N2    122.92  3.000
 HV1  C41   C42  N2    114.51  3.000
 HV1  H363  C36  H362  109.60  3.000
 HV1  H363  C36  H361  109.10  3.000
 HV1  H362  C36  H361  109.13  3.000
 HV1  H363  C36  O37   111.83  3.000
 HV1  H362  C36  O37   105.78  3.000
 HV1  H361  C36  O37   111.33  3.000
 HV1  C38   O37  C36   116.90  3.000
 HV1  O39   C38  O37   124.76  3.000
 HV1  O39   C38  N3    124.12  3.000
 HV1  O37   C38  N3    111.12  3.000
 HV1  H41   C41  C35   106.21  3.000
 HV1  H41   C41  C42   108.28  3.000
 HV1  C35   C41  C42   112.40  3.000
 HV1  H41   C41  N3    108.89  3.000
 HV1  C35   C41  N3    111.17  3.000
 HV1  C42   C41  N3    109.74  3.000
 HV1  C45   C35  C46   108.66  3.000
 HV1  C45   C35  C47   108.52  3.000
 HV1  C46   C35  C47   109.60  3.000
 HV1  C45   C35  C41   109.32  3.000
 HV1  C46   C35  C41   112.95  3.000
 HV1  C47   C35  C41   107.71  3.000
 HV1  H473  C47  H472  107.76  3.000
 HV1  H473  C47  H471  107.56  3.000
 HV1  H472  C47  H471  107.93  3.000
 HV1  H473  C47  C35   109.97  3.000
 HV1  H472  C47  C35   110.97  3.000
 HV1  H471  C47  C35   112.47  3.000
 HV1  H463  C46  H462  106.25  3.000
 HV1  H463  C46  H461  107.93  3.000
 HV1  H462  C46  H461  107.67  3.000
 HV1  H463  C46  C35   113.16  3.000
 HV1  H462  C46  C35   109.01  3.000
 HV1  H461  C46  C35   112.50  3.000
 HV1  H453  C45  H452  108.15  3.000
 HV1  H453  C45  H451  106.98  3.000
 HV1  H452  C45  H451  107.27  3.000
 HV1  H453  C45  C35   112.46  3.000
 HV1  H452  C45  C35   112.25  3.000
 HV1  H451  C45  C35   109.46  3.000
 HV1  H272  C27  H271  106.63  3.000
 HV1  H272  C27  C28   110.53  3.000
 HV1  H271  C27  C28   110.48  3.000
 HV1  H272  C27  N1    108.95  3.000
 HV1  H271  C27  N1    107.85  3.000
 HV1  C28   C27  N1    112.20  3.000
 HV1  C33   C28  C29   118.64  3.000
 HV1  C33   C28  C27   120.51  3.000
 HV1  C29   C28  C27   120.84  3.000
 HV1  H29   C29  C30   118.40  3.000
 HV1  H29   C29  C28   120.53  3.000
 HV1  C30   C29  C28   121.07  3.000
 HV1  H30   C30  C31   121.16  3.000
 HV1  H30   C30  C29   119.74  3.000
 HV1  C31   C30  C29   119.10  3.000
 HV1  C32   C31  BR    119.53  3.000
 HV1  C32   C31  C30   121.00  3.000
 HV1  BR    C31  C30   119.47  3.000
 HV1  H32   C32  C33   119.81  3.000
 HV1  H32   C32  C31   121.19  3.000
 HV1  C33   C32  C31   118.99  3.000
 HV1  H33   C33  C32   118.77  3.000
 HV1  H33   C33  C28   120.03  3.000
 HV1  C32   C33  C28   121.20  3.000
 HV1  C2    C1   C15   105.80  3.000
 HV1  C2    C1   O22   107.87  3.000
 HV1  C15   C1   O22   111.07  3.000
 HV1  C2    C1   C14   113.28  3.000
 HV1  C15   C1   C14   110.71  3.000
 HV1  O22   C1   C14   108.10  3.000
 HV1  H22   O22  C1    107.21  3.000
 HV1  H152  C15  H151  106.74  3.000
 HV1  H152  C15  C16   109.62  3.000
 HV1  H151  C15  C16   109.75  3.000
 HV1  H152  C15  C1    108.12  3.000
 HV1  H151  C15  C1    108.94  3.000
 HV1  C16   C15  C1    113.44  3.000
 HV1  C21   C16  C17   118.45  3.000
 HV1  C21   C16  C15   120.72  3.000
 HV1  C17   C16  C15   120.83  3.000
 HV1  H17   C17  C18   119.69  3.000
 HV1  H17   C17  C16   119.54  3.000
 HV1  C18   C17  C16   120.76  3.000
 HV1  H18   C18  C19   119.96  3.000
 HV1  H18   C18  C17   119.80  3.000
 HV1  C19   C18  C17   120.24  3.000
 HV1  H19   C19  C20   120.26  3.000
 HV1  H19   C19  C18   120.20  3.000
 HV1  C20   C19  C18   119.54  3.000
 HV1  H20   C20  C21   119.85  3.000
 HV1  H20   C20  C19   120.14  3.000
 HV1  C21   C20  C19   120.01  3.000
 HV1  H21   C21  C20   119.66  3.000
 HV1  H21   C21  C16   119.34  3.000
 HV1  C20   C21  C16   121.00  3.000
 HV1  N4    C2   O3    124.05  3.000
 HV1  N4    C2   C1    116.88  3.000
 HV1  O3    C2   C1    119.00  3.000
 HV1  H4    N4   C5    115.43  3.000
 HV1  H4    N4   C2    118.86  3.000
 HV1  C5    N4   C2    124.89  3.000
 HV1  H5    C5   C13   109.24  3.000
 HV1  H5    C5   C6    109.63  3.000
 HV1  C13   C5   C6    102.56  3.000
 HV1  H5    C5   N4    107.97  3.000
 HV1  C13   C5   N4    113.18  3.000
 HV1  C6    C5   N4    114.12  3.000
 HV1  C11   C6   C7    121.25  3.000
 HV1  C11   C6   C5    109.73  3.000
 HV1  C7    C6   C5    129.01  3.000
 HV1  H7    C7   C8    120.51  3.000
 HV1  H7    C7   C6    120.87  3.000
 HV1  C8    C7   C6    118.62  3.000
 HV1  H8    C8   C9    119.79  3.000
 HV1  H8    C8   C7    119.84  3.000
 HV1  C9    C8   C7    120.37  3.000
 HV1  H9    C9   C10   119.69  3.000
 HV1  H9    C9   C8    119.66  3.000
 HV1  C10   C9   C8    120.66  3.000
 HV1  H10   C10  C11   120.85  3.000
 HV1  H10   C10  C9    120.21  3.000
 HV1  C11   C10  C9    118.93  3.000
 HV1  C12   C11  C10   129.79  3.000
 HV1  C12   C11  C6    110.04  3.000
 HV1  C10   C11  C6    120.17  3.000
 HV1  H122  C12  H121  107.16  3.000
 HV1  H122  C12  C13   112.17  3.000
 HV1  H121  C12  C13   110.06  3.000
 HV1  H122  C12  C11   114.10  3.000
 HV1  H121  C12  C11   110.29  3.000
 HV1  C13   C12  C11   103.06  3.000
 HV1  H13   C13  O14   111.30  3.000
 HV1  H13   C13  C12   111.66  3.000
 HV1  O14   C13  C12   110.61  3.000
 HV1  H13   C13  C5    110.95  3.000
 HV1  O14   C13  C5    109.07  3.000
 HV1  C12   C13  C5    102.93  3.000
 HV1  H14   O14  C13   108.61  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
 HV1  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 HV1  CONST_02  C31   C32  C33  C28     0.00   0.0  0
 HV1  CONST_03  C32   C33  C28  C29     0.00   0.0  0
 HV1  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 HV1  CONST_05  C33   C28  C29  C30     0.00   0.0  0
 HV1  CONST_06  C33   C32  C31  C30     0.00   0.0  0
 HV1  CONST_07  C19   C18  C17  C16     0.00   0.0  0
 HV1  CONST_08  C19   C20  C21  C16     0.00   0.0  0
 HV1  CONST_09  C20   C21  C16  C17     0.00   0.0  0
 HV1  CONST_10  C20   C19  C18  C17     0.00   0.0  0
 HV1  CONST_11  C21   C16  C17  C18     0.00   0.0  0
 HV1  CONST_12  C21   C20  C19  C18     0.00   0.0  0
 HV1  CONST_13  C9    C8   C7   C6      0.00   0.0  0
 HV1  CONST_14  C9    C10  C11  C6      0.00   0.0  0
 HV1  CONST_15  C10   C11  C6   C7      0.00   0.0  0
 HV1  CONST_16  C10   C9   C8   C7      0.00   0.0  0
 HV1  CONST_17  C11   C6   C7   C8      0.00   0.0  0
 HV1  CONST_18  C11   C10  C9   C8      0.00   0.0  0
 HV1  CONST_19  C30   C29  C28  C27   180.00   0.0  0
 HV1  CONST_20  C32   C33  C28  C27   180.00   0.0  0
 HV1  CONST_21  BR    C31  C30  C29   180.00   0.0  0
 HV1  CONST_22  C33   C32  C31  BR    180.00   0.0  0
 HV1  CONST_23  C18   C17  C16  C15   180.00   0.0  0
 HV1  CONST_24  C20   C21  C16  C15   180.00   0.0  0
 HV1  CONST_25  H30   C30  C29  C28   180.00   0.0  0
 HV1  CONST_26  H32   C32  C33  C28   180.00   0.0  0
 HV1  CONST_27  H33   C33  C28  C29   180.00   0.0  0
 HV1  CONST_28  H29   C29  C30  C31   180.00   0.0  0
 HV1  CONST_29  H18   C18  C17  C16   180.00   0.0  0
 HV1  CONST_30  H20   C20  C21  C16   180.00   0.0  0
 HV1  CONST_31  H21   C21  C16  C17   180.00   0.0  0
 HV1  CONST_32  H19   C19  C18  C17   180.00   0.0  0
 HV1  CONST_33  H17   C17  C18  C19   180.00   0.0  0
 HV1  CONST_34  H7    C7   C6   C5      0.00   0.0  0
 HV1  CONST_35  H8    C8   C7   C6    180.00   0.0  0
 HV1  CONST_36  H10   C10  C11  C6    180.00   0.0  0
 HV1  CONST_37  H9    C9   C8   C7    180.00   0.0  0
 HV1  CONST_38  C5    N4   C2   C1    180.00   0.0  0
 HV1  CONST_39  C5    N4   C2   O3      0.00   0.0  0
 HV1  CONST_40  N2    N1   C25  C4      0.00   0.0  0
 HV1  CONST_41  C27   N1   C25  C4    180.00   0.0  0
 HV1  CONST_42  C41   C42  N2   N1    180.00   0.0  0
 HV1  CONST_43  O44   C42  N2   N1      0.00   0.0  0
 HV1  CONST_44  O50   C25  N1   N2    180.00   0.0  0
 HV1  CONST_45  C27   N1   C25  O50     0.00   0.0  0
 HV1  CONST_46  H2    N2   C42  C41     0.00   0.0  0
 HV1  CONST_47  H4    N4   C2   C1      0.00   0.0  0
 HV1  Var_01    C13   C12  C11  C6    -20.30  30.0  1
 HV1  Var_02    C29   C28  C27  N1    -45.18  30.0  2
 HV1  Var_03    C17   C16  C15  C1    -81.98  30.0  2
 HV1  Var_04    C28   C27  N1   N2    -65.32  30.0  3
 HV1  Var_05    N1    C25  C4   C14  -178.60  30.0  3
 HV1  Var_06    C1    C14  C4   C25   169.94  30.0  3
 HV1  Var_07    C42   N2   N1   C25    94.03  30.0  2
 HV1  Var_08    O39   C38  O37  C36    -2.12  30.0  3
 HV1  Var_09    C41   N3   C38  O37   175.85  30.0  1
 HV1  Var_10    H361  C36  O37  C38   -65.34  30.0  3
 HV1  Var_11    H471  C47  C35  C41    60.45  30.0  3
 HV1  Var_12    H461  C46  C35  C41    58.12  30.0  3
 HV1  Var_13    H451  C45  C35  C41   172.22  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
 HV1  chir_01  C41  N3   C42  C35  positiv
 HV1  chir_02  C1   O22  C15  C2   positiv
 HV1  chir_03  C5   N4   C13  C6   positiv
 HV1  chir_04  C13  O14  C5   C12  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
 HV1  plan-1  C27  0.020
 HV1  plan-1  C28  0.020
 HV1  plan-1  C29  0.020
 HV1  plan-1  C30  0.020
 HV1  plan-1  C31  0.020
 HV1  plan-1  BR   0.020
 HV1  plan-1  C32  0.020
 HV1  plan-1  C33  0.020
 HV1  plan-1  H29  0.020
 HV1  plan-1  H33  0.020
 HV1  plan-1  H30  0.020
 HV1  plan-1  H32  0.020
 HV1  plan-2  N3   0.020
 HV1  plan-2  O37  0.020
 HV1  plan-2  C38  0.020
 HV1  plan-2  O39  0.020
 HV1  plan-3  C15  0.020
 HV1  plan-3  C16  0.020
 HV1  plan-3  C17  0.020
 HV1  plan-3  C18  0.020
 HV1  plan-3  C19  0.020
 HV1  plan-3  C20  0.020
 HV1  plan-3  C21  0.020
 HV1  plan-3  H17  0.020
 HV1  plan-3  H21  0.020
 HV1  plan-3  H18  0.020
 HV1  plan-3  H19  0.020
 HV1  plan-3  H20  0.020
 HV1  plan-4  C5   0.020
 HV1  plan-4  C6   0.020
 HV1  plan-4  C7   0.020
 HV1  plan-4  C8   0.020
 HV1  plan-4  C9   0.020
 HV1  plan-4  C10  0.020
 HV1  plan-4  C11  0.020
 HV1  plan-4  C12  0.020
 HV1  plan-4  H7   0.020
 HV1  plan-4  H8   0.020
 HV1  plan-4  H9   0.020
 HV1  plan-4  H10  0.020
 HV1  plan-5  C4   0.020
 HV1  plan-5  N1   0.020
 HV1  plan-5  N2   0.020
 HV1  plan-5  O50  0.020
 HV1  plan-5  C25  0.020
 HV1  plan-5  C27  0.020
 HV1  plan-6  N1   0.020
 HV1  plan-6  N2   0.020
 HV1  plan-6  C42  0.020
 HV1  plan-6  C41  0.020
 HV1  plan-6  O44  0.020
 HV1  plan-6  H2   0.020
 HV1  plan-7  C1   0.020
 HV1  plan-7  C2   0.020
 HV1  plan-7  O3   0.020
 HV1  plan-7  N4   0.020
 HV1  plan-7  C5   0.020
 HV1  plan-7  H4   0.020

