# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:50:08 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(3R)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-3-phenyl-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4
#
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
 HOV  HOV  N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(3R)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-3-phenyl-L-prolinamide  ligand  87  44  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HOV
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
 HOV  C     C  CH3   0  -0.689    8.3159  -2.9188  -0.3700
 HOV  N     N  NR15  0  -0.616    2.2071   5.2631   0.3144
 HOV  O     O  O2    0  -0.453    6.4664  -1.6018   0.3330
 HOV  C1    C  CH2   0  -0.182    7.6412  -2.2692   0.8140
 HOV  N1    N  NH1   0  -0.635    1.5805   0.0559   0.5159
 HOV  C2    C  C     0   0.606    5.6912  -0.9816   1.2114
 HOV  N2    N  NT    0  -0.498   -1.3115  -1.2599  -1.1348
 HOV  C3    C  CH2   0  -0.578    4.4478  -0.4390   0.5642
 HOV  N3    N  NH1   0  -0.658   -4.4210   0.3428  -0.4987
 HOV  O3    O  O     0  -0.483    0.7939   0.6253  -1.5309
 HOV  C4    C  CH2   0  -0.446    3.7740   0.6607   1.3706
 HOV  N4    N  N     0  -0.169   -6.1239   1.3040   1.4320
 HOV  O4    O  O     0  -0.488   -1.8396   0.4057   0.2654
 HOV  C5    C  CH1   0  -0.082    2.4976   1.1641   0.7011
 HOV  O5    O  O     0  -0.475   -6.2280  -0.3909  -1.6597
 HOV  C6    C  CH2   0  -0.418    1.7957   2.2648   1.5029
 HOV  O6    O  O     0  -0.324   -7.1835   1.6194   2.2078
 HOV  C7    C  CR15  0  -0.417    2.6182   3.5276   1.7880
 HOV  C8    C  CH2   0  -0.464    1.7841   4.6007   2.4939
 HOV  C9    C  CH2   0  -0.262    1.2084   5.4369   1.3471
 HOV  C10   C  CR5   0   0.545    3.0249   4.2127   0.4911
 HOV  C12   C  CH1   0  -0.135   -0.0047  -1.4053  -0.5296
 HOV  C13   C  CH1   0  -0.411    0.6647  -2.4748  -1.4088
 HOV  C14   C  CH2   0  -0.443   -0.5232  -3.3678  -1.7678
 HOV  C15   C  CH2   0  -0.295   -1.6236  -2.3556  -2.0558
 HOV  C17   C  CH1   0  -0.174   -3.4183  -0.0340  -1.4681
 HOV  C18   C  CH1   0  -0.231   -3.2313   1.0683  -2.5436
 HOV  C19   C  CH3   0  -0.669   -2.7449   2.3944  -1.9701
 HOV  C20   C  CH3   0  -0.679   -2.3328   0.6117  -3.6865
 HOV  C22   C  CR5   0   0.141   -6.6054   0.6620   0.4069
 HOV  C23   C  CR15  0  -0.496   -8.0108   0.5416   0.4863
 HOV  C24   C  CR5   0   0.431   -8.3160   1.1661   1.6499
 HOV  C25   C  CH3   0  -0.747   -9.5863   1.4258   2.3608
 HOV  C26   C  CR6   0   0.191    1.8471  -3.1510  -0.7779
 HOV  C27   C  CR16  0  -0.322    3.0531  -3.2218  -1.4695
 HOV  C28   C  CR16  0  -0.230    4.1692  -3.8228  -0.9027
 HOV  C29   C  CR16  0  -0.270    4.0945  -4.3631   0.3727
 HOV  C30   C  CR16  0  -0.237    2.8934  -4.3083   1.0692
 HOV  C31   C  CR16  0  -0.325    1.7789  -3.7117   0.4966
 HOV  H     H  HCH3  0   0.239    9.2142  -3.4358  -0.0336
 HOV  HA    H  HCH3  0   0.235    7.6670  -3.6543  -0.8462
 HOV  HB    H  HCH3  0   0.236    8.6135  -2.1829  -1.1169
 HOV  HN    H  HNR5  0   0.396    2.2079   5.8035  -0.5368
 HOV  H1    H  HCH2  0   0.231    7.3632  -3.0171   1.5599
 HOV  H1A   H  HCH2  0   0.235    8.3056  -1.5487   1.2957
 HOV  HN1   H  HNH1  0   0.395    1.4491  -0.5653   1.2998
 HOV  H3    H  HCH2  0   0.264    4.6794  -0.0933  -0.4459
 HOV  H3A   H  HCH2  0   0.290    3.7740  -1.2923   0.4320
 HOV  HN3   H  HNH1  0   0.408   -4.1060   0.8137   0.3380
 HOV  H4    H  HCH2  0   0.235    3.5418   0.3068   2.3795
 HOV  H4A   H  HCH2  0   0.253    4.4633   1.4992   1.4805
 HOV  H5    H  HCH1  0   0.252    2.7485   1.5392  -0.2918
 HOV  H6    H  HCH2  0   0.248    0.8755   2.5349   0.9752
 HOV  H6A   H  HCH2  0   0.243    1.4847   1.8469   2.4653
 HOV  H7    H  HCR5  0   0.279    3.5085   3.2646   2.3620
 HOV  H8    H  HCH2  0   0.253    1.0066   4.1844   3.1334
 HOV  H8A   H  HCH2  0   0.258    2.4287   5.2251   3.1139
 HOV  H9    H  HCH2  0   0.254    1.0963   6.4874   1.6131
 HOV  H9A   H  HCH2  0   0.236    0.2313   5.0702   1.0195
 HOV  H12   H  HCH1  0   0.276   -0.1035  -1.7642   0.5016
 HOV  H13   H  HCH1  0   0.280    0.9959  -1.9834  -2.3302
 HOV  H14   H  HCH2  0   0.269   -0.3214  -4.0100  -2.6240
 HOV  H14A  H  HCH2  0   0.250   -0.7932  -4.0045  -0.9223
 HOV  H15   H  HCH2  0   0.268   -2.6168  -2.7607  -1.8668
 HOV  H15A  H  HCH2  0   0.255   -1.5787  -2.0209  -3.0934
 HOV  H17   H  HCH1  0   0.283   -3.7597  -0.9389  -1.9736
 HOV  H18   H  HCH1  0   0.246   -4.2335   1.2248  -2.9547
 HOV  H19   H  HCH3  0   0.233   -1.7127   2.3322  -1.6248
 HOV  H19A  H  HCH3  0   0.231   -2.7893   3.1628  -2.7428
 HOV  H19B  H  HCH3  0   0.225   -3.3607   2.7374  -1.1380
 HOV  H20   H  HCH3  0   0.229   -2.7164  -0.2895  -4.1683
 HOV  H20A  H  HCH3  0   0.240   -2.2813   1.3878  -4.4512
 HOV  H20B  H  HCH3  0   0.233   -1.3141   0.4201  -3.3452
 HOV  H23   H  HCR5  0   0.287   -8.6823   0.0686  -0.2077
 HOV  H25   H  HCH3  0   0.272   -9.5609   1.0269   3.3751
 HOV  H25A  H  HCH3  0   0.273   -9.7881   2.4955   2.4278
 HOV  H25B  H  HCH3  0   0.271  -10.4086   0.9558   1.8277
 HOV  H27   H  HCR6  0   0.252    3.1250  -2.7879  -2.4599
 HOV  H28   H  HCR6  0   0.254    5.0986  -3.8570  -1.4555
 HOV  H29   H  HCR6  0   0.253    4.9644  -4.8231   0.8235
 HOV  H30   H  HCR6  0   0.256    2.8221  -4.7322   2.0626
 HOV  H31   H  HCR6  0   0.253    0.8518  -3.6842   1.0580
 HOV  C11   C  C     0   0.585    0.8019  -0.1144  -0.5602
 HOV  O1    O  O     0  -0.459    5.9507  -0.9016   2.3877
 HOV  O2    O  O     0  -0.496    3.9131   3.8596  -0.2703
 HOV  C16   C  C     0   0.581   -2.1293  -0.2910  -0.6998
 HOV  C21   C  C     0   0.546   -5.7303   0.1544  -0.6868

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
 HOV  C    C1    single    1.510  0.020  1.510
 HOV  N    C9    single    1.447  0.020  1.447
 HOV  N    C10   single    1.343  0.020  1.343
 HOV  O    C1    single    1.434  0.020  1.434
 HOV  O    C2    single    1.326  0.020  1.326
 HOV  N1   C5    single    1.450  0.020  1.450
 HOV  N1   C11   single    1.339  0.020  1.339
 HOV  O1   C2    double    1.207  0.020  1.207
 HOV  C2   C3    single    1.503  0.020  1.503
 HOV  N2   C12   single    1.447  0.020  1.447
 HOV  N2   C15   single    1.465  0.020  1.465
 HOV  N2   C16   single    1.340  0.020  1.340
 HOV  O2   C10   double    1.222  0.020  1.222
 HOV  C3   C4    single    1.521  0.020  1.521
 HOV  N3   C17   single    1.445  0.020  1.445
 HOV  N3   C21   single    1.336  0.020  1.336
 HOV  O3   C11   double    1.220  0.020  1.220
 HOV  C4   C5    single    1.527  0.020  1.527
 HOV  N4   O6    aromatic  1.351  0.020  1.351
 HOV  N4   C22   aromatic  1.302  0.020  1.302
 HOV  O4   C16   double    1.225  0.020  1.225
 HOV  C5   C6    single    1.532  0.020  1.532
 HOV  O5   C21   double    1.221  0.020  1.221
 HOV  C6   C7    single    1.534  0.020  1.534
 HOV  O6   C24   aromatic  1.341  0.020  1.341
 HOV  C7   C8    single    1.532  0.020  1.532
 HOV  C7   C10   single    1.522  0.020  1.522
 HOV  C8   C9    single    1.532  0.020  1.532
 HOV  C11  C12   single    1.522  0.020  1.522
 HOV  C12  C13   single    1.538  0.020  1.538
 HOV  C13  C14   single    1.529  0.020  1.529
 HOV  C13  C26   single    1.501  0.020  1.501
 HOV  C14  C15   single    1.523  0.020  1.523
 HOV  C16  C17   single    1.522  0.020  1.522
 HOV  C17  C18   single    1.551  0.020  1.551
 HOV  C18  C19   single    1.525  0.020  1.525
 HOV  C18  C20   single    1.524  0.020  1.524
 HOV  C21  C22   single    1.490  0.020  1.490
 HOV  C22  C23   aromatic  1.413  0.020  1.413
 HOV  C23  C24   aromatic  1.355  0.020  1.355
 HOV  C24  C25   single    1.479  0.020  1.479
 HOV  C26  C27   aromatic  1.392  0.020  1.392
 HOV  C26  C31   aromatic  1.394  0.020  1.394
 HOV  C27  C28   aromatic  1.389  0.020  1.389
 HOV  C28  C29   aromatic  1.387  0.020  1.387
 HOV  C29  C30   aromatic  1.389  0.020  1.389
 HOV  C30  C31   aromatic  1.388  0.020  1.388
 HOV  C    H     single    0.970  0.020  1.090
 HOV  C    HA    single    0.970  0.020  1.090
 HOV  C    HB    single    0.970  0.020  1.090
 HOV  N    HN    single    0.860  0.020  1.020
 HOV  C1   H1    single    0.970  0.020  1.090
 HOV  C1   H1A   single    0.970  0.020  1.090
 HOV  N1   HN1   single    0.860  0.020  1.020
 HOV  C3   H3    single    0.970  0.020  1.090
 HOV  C3   H3A   single    0.970  0.020  1.090
 HOV  N3   HN3   single    0.860  0.020  1.020
 HOV  C4   H4    single    0.970  0.020  1.090
 HOV  C4   H4A   single    0.970  0.020  1.090
 HOV  C5   H5    single    0.970  0.020  1.090
 HOV  C6   H6    single    0.970  0.020  1.090
 HOV  C6   H6A   single    0.970  0.020  1.090
 HOV  C7   H7    single    0.970  0.020  1.090
 HOV  C8   H8    single    0.970  0.020  1.090
 HOV  C8   H8A   single    0.970  0.020  1.090
 HOV  C9   H9    single    0.970  0.020  1.090
 HOV  C9   H9A   single    0.970  0.020  1.090
 HOV  C12  H12   single    0.970  0.020  1.090
 HOV  C13  H13   single    0.970  0.020  1.090
 HOV  C14  H14   single    0.970  0.020  1.090
 HOV  C14  H14A  single    0.970  0.020  1.090
 HOV  C15  H15   single    0.970  0.020  1.090
 HOV  C15  H15A  single    0.970  0.020  1.090
 HOV  C17  H17   single    0.970  0.020  1.090
 HOV  C18  H18   single    0.970  0.020  1.090
 HOV  C19  H19   single    0.970  0.020  1.090
 HOV  C19  H19A  single    0.970  0.020  1.090
 HOV  C19  H19B  single    0.970  0.020  1.090
 HOV  C20  H20   single    0.970  0.020  1.090
 HOV  C20  H20A  single    0.970  0.020  1.090
 HOV  C20  H20B  single    0.970  0.020  1.090
 HOV  C23  H23   single    0.930  0.020  1.080
 HOV  C25  H25   single    0.970  0.020  1.090
 HOV  C25  H25A  single    0.970  0.020  1.090
 HOV  C25  H25B  single    0.970  0.020  1.090
 HOV  C27  H27   single    0.930  0.020  1.080
 HOV  C28  H28   single    0.930  0.020  1.080
 HOV  C29  H29   single    0.930  0.020  1.080
 HOV  C30  H30   single    0.930  0.020  1.080
 HOV  C31  H31   single    0.930  0.020  1.080

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
 HOV  HB    C    HA    108.58  3.000
 HOV  HB    C    H     107.87  3.000
 HOV  HA    C    H     107.78  3.000
 HOV  HB    C    C1    111.65  3.000
 HOV  HA    C    C1    111.52  3.000
 HOV  H     C    C1    109.30  3.000
 HOV  HN    N    C10   122.00  3.000
 HOV  HN    N    C9    122.59  3.000
 HOV  C10   N    C9    114.85  3.000
 HOV  C2    O    C1    118.32  3.000
 HOV  H1A   C1   H1    107.78  3.000
 HOV  H1A   C1   O     109.83  3.000
 HOV  H1    C1   O     109.83  3.000
 HOV  H1A   C1   C     110.97  3.000
 HOV  H1    C1   C     110.77  3.000
 HOV  O     C1   C     107.66  3.000
 HOV  HN1   N1   C11   118.06  3.000
 HOV  HN1   N1   C5    116.98  3.000
 HOV  C11   N1   C5    124.57  3.000
 HOV  C3    C2   O1    124.99  3.000
 HOV  C3    C2   O     111.55  3.000
 HOV  O1    C2   O     123.44  3.000
 HOV  C16   N2   C15   127.93  3.000
 HOV  C16   N2   C12   119.19  3.000
 HOV  C15   N2   C12   112.34  3.000
 HOV  H3A   C3   H3    105.39  3.000
 HOV  H3A   C3   C4    110.77  3.000
 HOV  H3    C3   C4    110.81  3.000
 HOV  H3A   C3   C2    106.24  3.000
 HOV  H3    C3   C2    109.70  3.000
 HOV  C4    C3   C2    113.52  3.000
 HOV  HN3   N3   C21   119.19  3.000
 HOV  HN3   N3   C17   117.44  3.000
 HOV  C21   N3   C17   123.29  3.000
 HOV  H4A   C4   H4    106.85  3.000
 HOV  H4A   C4   C5    108.60  3.000
 HOV  H4    C4   C5    109.48  3.000
 HOV  H4A   C4   C3    109.22  3.000
 HOV  H4    C4   C3    110.43  3.000
 HOV  C5    C4   C3    112.10  3.000
 HOV  C22   N4   O6    106.10  3.000
 HOV  H5    C5   C6    109.56  3.000
 HOV  H5    C5   C4    108.68  3.000
 HOV  C6    C5   C4    112.98  3.000
 HOV  H5    C5   N1    106.98  3.000
 HOV  C6    C5   N1    109.03  3.000
 HOV  C4    C5   N1    109.44  3.000
 HOV  H6A   C6   H6    106.22  3.000
 HOV  H6A   C6   C7    107.66  3.000
 HOV  H6    C6   C7    109.71  3.000
 HOV  H6A   C6   C5    108.43  3.000
 HOV  H6    C6   C5    108.07  3.000
 HOV  C7    C6   C5    116.30  3.000
 HOV  C24   O6   N4    110.15  3.000
 HOV  H7    C7   C10   109.79  3.000
 HOV  H7    C7   C8    111.76  3.000
 HOV  C10   C7   C8    102.88  3.000
 HOV  H7    C7   C6    109.69  3.000
 HOV  C10   C7   C6    110.82  3.000
 HOV  C8    C7   C6    111.75  3.000
 HOV  H8A   C8   H8    107.87  3.000
 HOV  H8A   C8   C9    109.58  3.000
 HOV  H8    C8   C9    112.33  3.000
 HOV  H8A   C8   C7    109.95  3.000
 HOV  H8    C8   C7    113.05  3.000
 HOV  C9    C8   C7    104.01  3.000
 HOV  H9A   C9   H9    107.72  3.000
 HOV  H9A   C9   C8    112.15  3.000
 HOV  H9    C9   C8    112.48  3.000
 HOV  H9A   C9   N     111.25  3.000
 HOV  H9    C9   N     111.16  3.000
 HOV  C8    C9   N     102.09  3.000
 HOV  C7    C10  O2    126.52  3.000
 HOV  C7    C10  N     107.55  3.000
 HOV  O2    C10  N     125.92  3.000
 HOV  H12   C12  C13   110.44  3.000
 HOV  H12   C12  C11   110.13  3.000
 HOV  C13   C12  C11   110.34  3.000
 HOV  H12   C12  N2    110.17  3.000
 HOV  C13   C12  N2    102.93  3.000
 HOV  C11   C12  N2    112.63  3.000
 HOV  H13   C13  C26   108.50  3.000
 HOV  H13   C13  C14   107.42  3.000
 HOV  C26   C13  C14   116.59  3.000
 HOV  H13   C13  C12   107.49  3.000
 HOV  C26   C13  C12   114.57  3.000
 HOV  C14   C13  C12   101.67  3.000
 HOV  H14A  C14  H14   108.09  3.000
 HOV  H14A  C14  C15   110.81  3.000
 HOV  H14   C14  C15   112.16  3.000
 HOV  H14A  C14  C13   110.53  3.000
 HOV  H14   C14  C13   112.65  3.000
 HOV  C15   C14  C13   102.57  3.000
 HOV  H15A  C15  H15   108.45  3.000
 HOV  H15A  C15  C14   110.73  3.000
 HOV  H15   C15  C14   112.27  3.000
 HOV  H15A  C15  N2    111.08  3.000
 HOV  H15   C15  N2    111.31  3.000
 HOV  C14   C15  N2    102.97  3.000
 HOV  H17   C17  C18   107.80  3.000
 HOV  H17   C17  C16   111.02  3.000
 HOV  C18   C17  C16   111.58  3.000
 HOV  H17   C17  N3    108.06  3.000
 HOV  C18   C17  N3    111.32  3.000
 HOV  C16   C17  N3    107.04  3.000
 HOV  H18   C18  C20   107.52  3.000
 HOV  H18   C18  C19   108.00  3.000
 HOV  C20   C18  C19   110.78  3.000
 HOV  H18   C18  C17   104.57  3.000
 HOV  C20   C18  C17   112.22  3.000
 HOV  C19   C18  C17   113.31  3.000
 HOV  H19B  C19  H19A  107.22  3.000
 HOV  H19B  C19  H19   108.12  3.000
 HOV  H19A  C19  H19   107.65  3.000
 HOV  H19B  C19  C18   112.37  3.000
 HOV  H19A  C19  C18   109.47  3.000
 HOV  H19   C19  C18   111.81  3.000
 HOV  H20B  C20  H20A  107.46  3.000
 HOV  H20B  C20  H20   108.73  3.000
 HOV  H20A  C20  H20   107.13  3.000
 HOV  H20B  C20  C18   111.62  3.000
 HOV  H20A  C20  C18   109.90  3.000
 HOV  H20   C20  C18   111.79  3.000
 HOV  C23   C22  C21   126.62  3.000
 HOV  C23   C22  N4    111.45  3.000
 HOV  C21   C22  N4    121.92  3.000
 HOV  H23   C23  C24   128.03  3.000
 HOV  H23   C23  C22   128.49  3.000
 HOV  C24   C23  C22   103.48  3.000
 HOV  C25   C24  C23   133.40  3.000
 HOV  C25   C24  O6    117.77  3.000
 HOV  C23   C24  O6    108.82  3.000
 HOV  H25B  C25  H25A  108.32  3.000
 HOV  H25B  C25  H25   108.41  3.000
 HOV  H25A  C25  H25   107.82  3.000
 HOV  H25B  C25  C24   109.76  3.000
 HOV  H25A  C25  C24   111.15  3.000
 HOV  H25   C25  C24   111.28  3.000
 HOV  C31   C26  C27   118.44  3.000
 HOV  C31   C26  C13   121.79  3.000
 HOV  C27   C26  C13   119.77  3.000
 HOV  H27   C27  C28   119.54  3.000
 HOV  H27   C27  C26   119.42  3.000
 HOV  C28   C27  C26   121.04  3.000
 HOV  H28   C28  C29   120.25  3.000
 HOV  H28   C28  C27   119.71  3.000
 HOV  C29   C28  C27   120.04  3.000
 HOV  H29   C29  C30   120.18  3.000
 HOV  H29   C29  C28   120.34  3.000
 HOV  C30   C29  C28   119.48  3.000
 HOV  H30   C30  C31   119.61  3.000
 HOV  H30   C30  C29   120.10  3.000
 HOV  C31   C30  C29   120.29  3.000
 HOV  H31   C31  C30   118.95  3.000
 HOV  H31   C31  C26   120.34  3.000
 HOV  C30   C31  C26   120.71  3.000
 HOV  C12   C11  O3    121.76  3.000
 HOV  C12   C11  N1    113.56  3.000
 HOV  O3    C11  N1    124.46  3.000
 HOV  C17   C16  O4    120.12  3.000
 HOV  C17   C16  N2    118.35  3.000
 HOV  O4    C16  N2    121.50  3.000
 HOV  C22   C21  O5    119.83  3.000
 HOV  C22   C21  N3    115.10  3.000
 HOV  O5    C21  N3    125.07  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
 HOV  CONST_01  C23  C24  O6   N4      0.00   0.0  0
 HOV  CONST_02  C24  C23  C22  N4      0.00   0.0  0
 HOV  CONST_03  C23  C22  N4   O6      0.00   0.0  0
 HOV  CONST_04  C22  C23  C24  O6      0.00   0.0  0
 HOV  CONST_05  C24  O6   N4   C22     0.00   0.0  0
 HOV  CONST_06  C29  C28  C27  C26     0.00   0.0  0
 HOV  CONST_07  C29  C30  C31  C26     0.00   0.0  0
 HOV  CONST_08  C30  C31  C26  C27     0.00   0.0  0
 HOV  CONST_09  C30  C29  C28  C27     0.00   0.0  0
 HOV  CONST_10  C31  C26  C27  C28     0.00   0.0  0
 HOV  CONST_11  C31  C30  C29  C28     0.00   0.0  0
 HOV  CONST_12  C28  C27  C26  C13   180.00   0.0  0
 HOV  CONST_13  C30  C31  C26  C13   180.00   0.0  0
 HOV  CONST_14  C9   N    C10  C7      0.00   0.0  0
 HOV  CONST_15  C25  C24  O6   N4    180.00   0.0  0
 HOV  CONST_16  C21  C22  N4   O6    180.00   0.0  0
 HOV  CONST_17  C24  C23  C22  C21   180.00   0.0  0
 HOV  CONST_18  C25  C24  C23  C22   180.00   0.0  0
 HOV  CONST_19  C9   N    C10  O2    180.00   0.0  0
 HOV  CONST_20  H23  C23  C22  N4    180.00   0.0  0
 HOV  CONST_21  H27  C27  C26  C13     0.00   0.0  0
 HOV  CONST_22  H31  C31  C26  C13     0.00   0.0  0
 HOV  CONST_23  H28  C28  C27  C26   180.00   0.0  0
 HOV  CONST_24  H30  C30  C31  C26   180.00   0.0  0
 HOV  CONST_25  H29  C29  C28  C27   180.00   0.0  0
 HOV  CONST_26  HN   N    C10  C7    180.00   0.0  0
 HOV  CONST_27  C12  N2   C16  O4      0.00   0.0  0
 HOV  CONST_28  C15  N2   C16  O4    180.00   0.0  0
 HOV  CONST_29  C17  C16  N2   C12   180.00   0.0  0
 HOV  CONST_31  C12  C11  N1   C5    180.00   0.0  0
 HOV  CONST_32  C22  C21  N3   C17   180.00   0.0  0
 HOV  CONST_33  HN1  N1   C11  C12     0.00   0.0  0
 HOV  CONST_34  HN3  N3   C21  C22     0.00   0.0  0
 HOV  CONST_35  C5   N1   C11  O3      0.00   0.0  0
 HOV  CONST_36  C17  N3   C21  O5      0.00   0.0  0
 HOV  Var_01    C7   C8   C9   N     -27.75  30.0  1
 HOV  Var_02    C13  C14  C15  N2    -32.87  30.0  1
 HOV  Var_03    C10  N    C9   C8     18.28  30.0  1
 HOV  Var_04    C14  C15  N2   C12    11.40  30.0  1
 HOV  Var_05    N4   C22  C21  N3      3.50  30.0  2
 HOV  Var_06    H25  C25  C24  O6    -56.74  30.0  2
 HOV  Var_07    C4   C3   C2   O    -160.13  30.0  3
 HOV  Var_08    O1   C2   O    C1      3.18  30.0  3
 HOV  Var_09    C5   C4   C3   C2   -178.60  30.0  3
 HOV  Var_10    H    C    C1   O    -179.96  30.0  3
 HOV  Var_11    H1   C1   O    C2     57.74  30.0  3
 HOV  Var_12    H19  C19  C18  C17    69.90  30.0  3
 HOV  Var_13    H20  C20  C18  C17    57.39  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
 HOV  chir_01  C5   N1   C4   C6   positiv
 HOV  chir_02  C7   C6   C8   C10  positiv
 HOV  chir_03  C12  N2   C11  C13  positiv
 HOV  chir_04  C13  C12  C14  C26  positiv
 HOV  chir_05  C17  N3   C16  C18  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
 HOV  plan-1  O    0.020
 HOV  plan-1  C2   0.020
 HOV  plan-1  C3   0.020
 HOV  plan-1  O1   0.020
 HOV  plan-2  N4   0.020
 HOV  plan-2  O6   0.020
 HOV  plan-2  C22  0.020
 HOV  plan-2  C23  0.020
 HOV  plan-2  C24  0.020
 HOV  plan-2  C25  0.020
 HOV  plan-2  H23  0.020
 HOV  plan-2  C21  0.020
 HOV  plan-3  C13  0.020
 HOV  plan-3  C26  0.020
 HOV  plan-3  C27  0.020
 HOV  plan-3  C28  0.020
 HOV  plan-3  C29  0.020
 HOV  plan-3  C30  0.020
 HOV  plan-3  C31  0.020
 HOV  plan-3  H27  0.020
 HOV  plan-3  H28  0.020
 HOV  plan-3  H29  0.020
 HOV  plan-3  H30  0.020
 HOV  plan-3  H31  0.020
 HOV  plan-4  N3   0.020
 HOV  plan-4  O5   0.020
 HOV  plan-4  C17  0.020
 HOV  plan-4  C22  0.020
 HOV  plan-4  HN3  0.020
 HOV  plan-4  C21  0.020
 HOV  plan-5  N1   0.020
 HOV  plan-5  O3   0.020
 HOV  plan-5  C5   0.020
 HOV  plan-5  C12  0.020
 HOV  plan-5  HN1  0.020
 HOV  plan-5  C11  0.020
 HOV  plan-6  N2   0.020
 HOV  plan-6  O4   0.020
 HOV  plan-6  C12  0.020
 HOV  plan-6  C15  0.020
 HOV  plan-6  C17  0.020
 HOV  plan-6  C16  0.020
 HOV  plan-7  N    0.020
 HOV  plan-7  C7   0.020
 HOV  plan-7  C9   0.020
 HOV  plan-7  C10  0.020
 HOV  plan-7  HN   0.020
 HOV  plan-7  O2   0.020

