# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 01:04:26 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1CCCN1CC[C@H](C[C@@H](C[C@@H](CCN2CCCC2=O)N3C=CCC3=O)N4CCCC4=O)N5CCCC5=O
#
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
 9HD  9HD  1-[(3R,5S,7R)-1,5,7,9-tetrakis(2-oxopyrrolidin-1-yl)nonan-3-yl]-1,3-dihydro-2H-pyrrol-2-one  ligand  82  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9HD
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
 9HD  C01  C  CR15  0  -0.383  -4.6947  -2.3794  -3.1117
 9HD  C04  C  CR15  0   0.045  -3.8310  -1.4846  -2.6381
 9HD  N07  N  NR5   0  -0.507  -3.4989  -1.7516  -1.3024
 9HD  C08  C  CR5   0   0.528  -4.1540  -2.8647  -0.8611
 9HD  C09  C  CH2   0  -0.586  -4.9944  -3.3595  -2.0236
 9HD  O12  O  O     0  -0.476  -4.0665  -3.3452   0.2530
 9HD  C13  C  CH1   0  -0.107  -2.5674  -0.9740  -0.5089
 9HD  C15  C  CH2   0  -0.430  -1.1628  -1.0231  -1.1149
 9HD  C18  C  CH2   0  -0.443  -3.0773   0.4523  -0.3191
 9HD  C21  C  CH2   0  -0.282  -4.3498   0.5149   0.5183
 9HD  N24  N  NT    0  -0.460  -4.7608   1.8692   0.7881
 9HD  C25  C  C     0   0.530  -5.7567   2.4992   0.1359
 9HD  C26  C  CH2   0  -0.580  -5.9426   3.8583   0.7769
 9HD  C29  C  CH2   0  -0.481  -4.6688   4.0609   1.5917
 9HD  C32  C  CH2   0  -0.262  -4.1922   2.6358   1.8796
 9HD  C35  C  CH1   0  -0.099  -0.0625  -0.5646  -0.1511
 9HD  O37  O  O     0  -0.502  -6.4050   2.0334  -0.7883
 9HD  C38  C  CH2   0  -0.428   1.3161  -0.6724  -0.8026
 9HD  C41  C  CH1   0  -0.095   2.4283  -0.0036   0.0033
 9HD  N43  N  NT    0  -0.475   2.2710   1.4435   0.0951
 9HD  C44  C  C     0   0.540   2.2842   2.2940  -0.9528
 9HD  C45  C  CH2   0  -0.576   2.0856   3.6973  -0.4163
 9HD  C48  C  CH2   0  -0.475   2.4199   3.5677   1.0646
 9HD  C51  C  CH2   0  -0.281   2.0727   2.1132   1.3710
 9HD  O54  O  O     0  -0.498   2.4157   1.9860  -2.1272
 9HD  C55  C  CH2   0  -0.434   3.8127  -0.4002  -0.5099
 9HD  C58  C  CH2   0  -0.285   4.9416   0.2430   0.2886
 9HD  N61  N  NT    0  -0.459   6.2365  -0.2568  -0.1004
 9HD  C62  C  C     0   0.528   7.1214   0.4305  -0.8475
 9HD  C63  C  CH2   0  -0.581   8.3832  -0.4010  -0.9515
 9HD  C66  C  CH2   0  -0.481   7.9430  -1.7953  -0.5184
 9HD  C69  C  CH2   0  -0.262   6.7368  -1.5287   0.3834
 9HD  O72  O  O     0  -0.503   6.9392   1.5388  -1.3278
 9HD  C73  C  CH2   0  -0.574  -0.1196  -2.8938   2.7745
 9HD  C76  C  C     0   0.541   0.0284  -2.5893   1.2985
 9HD  O77  O  O     0  -0.494   0.2712  -3.3994   0.4183
 9HD  N78  N  NT    0  -0.472  -0.1378  -1.2591   1.1286
 9HD  C79  C  CH2   0  -0.286  -0.3809  -0.5523   2.3767
 9HD  C82  C  CH2   0  -0.474  -0.8179  -1.6598   3.3321
 9HD  H1   H  HCR5  0   0.264  -5.1086  -2.4001  -4.1065
 9HD  H2   H  HCR5  0   0.292  -3.3918  -0.6363  -3.1417
 9HD  H3   H  HCH2  0   0.292  -6.0499  -3.3855  -1.7383
 9HD  H4   H  HCH2  0   0.291  -4.7159  -4.3869  -2.2752
 9HD  H5   H  HCH1  0   0.255  -2.5424  -1.4718   0.4634
 9HD  H6   H  HCH2  0   0.258  -0.9520  -2.0406  -1.4472
 9HD  H7   H  HCH2  0   0.244  -1.1189  -0.3803  -1.9990
 9HD  H8   H  HCH2  0   0.238  -2.2945   1.0443   0.1603
 9HD  H9   H  HCH2  0   0.248  -3.2544   0.9223  -1.2909
 9HD  H10  H  HCH2  0   0.256  -5.1658  -0.0003   0.0111
 9HD  H11  H  HCH2  0   0.243  -4.1967   0.0048   1.4742
 9HD  H12  H  HCH2  0   0.271  -6.1150   4.6283   0.0258
 9HD  H13  H  HCH2  0   0.271  -6.8326   3.8164   1.4118
 9HD  H14  H  HCH2  0   0.251  -3.9229   4.5857   0.9938
 9HD  H15  H  HCH2  0   0.256  -4.8264   4.6315   2.5045
 9HD  H16  H  HCH2  0   0.242  -4.5602   2.2626   2.8407
 9HD  H17  H  HCH2  0   0.243  -3.1036   2.5574   1.8906
 9HD  H18  H  HCH1  0   0.251  -0.2352   0.4908   0.0804
 9HD  H19  H  HCH2  0   0.249   1.5690  -1.7242  -0.9436
 9HD  H20  H  HCH2  0   0.251   1.2664  -0.2313  -1.7984
 9HD  H21  H  HCH1  0   0.257   2.3571  -0.3641   1.0344
 9HD  H22  H  HCH2  0   0.272   2.7037   4.4150  -0.9540
 9HD  H23  H  HCH2  0   0.270   1.0405   3.9814  -0.5743
 9HD  H24  H  HCH2  0   0.250   3.4867   3.7326   1.2230
 9HD  H25  H  HCH2  0   0.257   1.8748   4.2641   1.6985
 9HD  H26  H  HCH2  0   0.239   1.0354   2.0138   1.7084
 9HD  H27  H  HCH2  0   0.254   2.7120   1.6777   2.1403
 9HD  H28  H  HCH2  0   0.240   3.8864  -1.4887  -0.4376
 9HD  H29  H  HCH2  0   0.243   3.9209  -0.1456  -1.5654
 9HD  H30  H  HCH2  0   0.251   4.9388   1.3248   0.1535
 9HD  H31  H  HCH2  0   0.240   4.8038   0.0523   1.3576
 9HD  H32  H  HCH2  0   0.270   8.8009  -0.3600  -1.9568
 9HD  H33  H  HCH2  0   0.270   9.1284   0.0248  -0.2729
 9HD  H34  H  HCH2  0   0.249   7.6309  -2.3741  -1.3885
 9HD  H35  H  HCH2  0   0.255   8.7214  -2.3575  -0.0068
 9HD  H36  H  HCH2  0   0.240   7.0185  -1.4520   1.4388
 9HD  H37  H  HCH2  0   0.248   5.9755  -2.3057   0.3007
 9HD  H39  H  HCH2  0   0.273   0.8803  -3.0256   3.1994
 9HD  H40  H  HCH2  0   0.251   0.5295  -0.0576   2.7297
 9HD  H41  H  HCH2  0   0.240  -1.1434   0.2177   2.2468
 9HD  H42  H  HCH2  0   0.248  -1.9006  -1.7873   3.2810
 9HD  H43  H  HCH2  0   0.261  -0.5566  -1.4381   4.3646
 9HD  H38  H  HCH2  0   0.273  -0.6641  -3.8242   2.9302

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
 9HD  C69  C66  single  1.529  0.020  1.529
 9HD  C69  N61  single  1.450  0.020  1.450
 9HD  C66  C63  single  1.525  0.020  1.525
 9HD  C58  N61  single  1.441  0.020  1.441
 9HD  C58  C55  single  1.525  0.020  1.525
 9HD  N61  C62  single  1.347  0.020  1.347
 9HD  C63  C62  single  1.515  0.020  1.515
 9HD  C55  C41  single  1.529  0.020  1.529
 9HD  C62  O72  double  1.221  0.020  1.221
 9HD  C21  C18  single  1.525  0.020  1.525
 9HD  C21  N24  single  1.441  0.020  1.441
 9HD  C18  C13  single  1.527  0.020  1.527
 9HD  O77  C76  double  1.221  0.020  1.221
 9HD  C41  N43  single  1.458  0.020  1.458
 9HD  C41  C38  single  1.528  0.020  1.528
 9HD  N24  C25  single  1.347  0.020  1.347
 9HD  N24  C32  single  1.450  0.020  1.450
 9HD  O37  C25  double  1.221  0.020  1.221
 9HD  O54  C44  double  1.221  0.020  1.221
 9HD  C25  C26  single  1.514  0.020  1.514
 9HD  C35  C38  single  1.529  0.020  1.529
 9HD  C35  C15  single  1.533  0.020  1.533
 9HD  C35  N78  single  1.458  0.020  1.458
 9HD  C32  C29  single  1.530  0.020  1.530
 9HD  N43  C44  single  1.350  0.020  1.350
 9HD  N43  C51  single  1.455  0.020  1.455
 9HD  C76  N78  single  1.351  0.020  1.351
 9HD  C76  C73  single  1.514  0.020  1.514
 9HD  C44  C45  single  1.515  0.020  1.515
 9HD  O12  C08  double  1.217  0.020  1.217
 9HD  C13  C15  single  1.531  0.020  1.531
 9HD  C13  N07  single  1.450  0.020  1.450
 9HD  N78  C79  single  1.455  0.020  1.455
 9HD  C51  C48  single  1.526  0.020  1.526
 9HD  C26  C29  single  1.526  0.020  1.526
 9HD  C45  C48  single  1.524  0.020  1.524
 9HD  C08  N07  single  1.365  0.020  1.365
 9HD  C08  C09  single  1.517  0.020  1.517
 9HD  C73  C82  single  1.524  0.020  1.524
 9HD  N07  C04  single  1.402  0.020  1.402
 9HD  C79  C82  single  1.527  0.020  1.527
 9HD  C09  C01  single  1.495  0.020  1.495
 9HD  C04  C01  double  1.331  0.020  1.331
 9HD  C01  H1   single  0.930  0.020  1.080
 9HD  C04  H2   single  0.930  0.020  1.080
 9HD  C09  H3   single  0.970  0.020  1.090
 9HD  C09  H4   single  0.970  0.020  1.090
 9HD  C13  H5   single  0.970  0.020  1.090
 9HD  C15  H6   single  0.970  0.020  1.090
 9HD  C15  H7   single  0.970  0.020  1.090
 9HD  C18  H8   single  0.970  0.020  1.090
 9HD  C18  H9   single  0.970  0.020  1.090
 9HD  C21  H10  single  0.970  0.020  1.090
 9HD  C21  H11  single  0.970  0.020  1.090
 9HD  C26  H12  single  0.970  0.020  1.090
 9HD  C26  H13  single  0.970  0.020  1.090
 9HD  C29  H14  single  0.970  0.020  1.090
 9HD  C29  H15  single  0.970  0.020  1.090
 9HD  C32  H16  single  0.970  0.020  1.090
 9HD  C32  H17  single  0.970  0.020  1.090
 9HD  C35  H18  single  0.970  0.020  1.090
 9HD  C38  H19  single  0.970  0.020  1.090
 9HD  C38  H20  single  0.970  0.020  1.090
 9HD  C41  H21  single  0.970  0.020  1.090
 9HD  C45  H22  single  0.970  0.020  1.090
 9HD  C45  H23  single  0.970  0.020  1.090
 9HD  C48  H24  single  0.970  0.020  1.090
 9HD  C48  H25  single  0.970  0.020  1.090
 9HD  C51  H26  single  0.970  0.020  1.090
 9HD  C51  H27  single  0.970  0.020  1.090
 9HD  C55  H28  single  0.970  0.020  1.090
 9HD  C55  H29  single  0.970  0.020  1.090
 9HD  C58  H30  single  0.970  0.020  1.090
 9HD  C58  H31  single  0.970  0.020  1.090
 9HD  C63  H32  single  0.970  0.020  1.090
 9HD  C63  H33  single  0.970  0.020  1.090
 9HD  C66  H34  single  0.970  0.020  1.090
 9HD  C66  H35  single  0.970  0.020  1.090
 9HD  C69  H36  single  0.970  0.020  1.090
 9HD  C69  H37  single  0.970  0.020  1.090
 9HD  C73  H38  single  0.970  0.020  1.090
 9HD  C73  H39  single  0.970  0.020  1.090
 9HD  C79  H40  single  0.970  0.020  1.090
 9HD  C79  H41  single  0.970  0.020  1.090
 9HD  C82  H42  single  0.970  0.020  1.090
 9HD  C82  H43  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
 9HD  H1   C01  C09  125.62  3.000
 9HD  H1   C01  C04  126.20  3.000
 9HD  C09  C01  C04  108.18  3.000
 9HD  H2   C04  N07  119.84  3.000
 9HD  H2   C04  C01  128.77  3.000
 9HD  N07  C04  C01  111.39  3.000
 9HD  C13  N07  C08  124.67  3.000
 9HD  C08  N07  C04  110.47  3.000
 9HD  C13  N07  C04  124.85  3.000
 9HD  O12  C08  C09  127.79  3.000
 9HD  C09  C08  N07  106.50  3.000
 9HD  O12  C08  N07  125.71  3.000
 9HD  H4   C09  H3   106.46  3.000
 9HD  H4   C09  C08  109.97  3.000
 9HD  H3   C09  C08  110.02  3.000
 9HD  H4   C09  C01  113.42  3.000
 9HD  H3   C09  C01  113.51  3.000
 9HD  C08  C09  C01  103.46  3.000
 9HD  H5   C13  C18  108.82  3.000
 9HD  H5   C13  C15  108.46  3.000
 9HD  C18  C13  C15  112.69  3.000
 9HD  H5   C13  N07  104.91  3.000
 9HD  C15  C13  N07  110.84  3.000
 9HD  C18  C13  N07  110.77  3.000
 9HD  H7   C15  H6   107.10  3.000
 9HD  H7   C15  C35  107.67  3.000
 9HD  H6   C15  C35  109.38  3.000
 9HD  H7   C15  C13  109.75  3.000
 9HD  H6   C15  C13  109.14  3.000
 9HD  C35  C15  C13  113.60  3.000
 9HD  H9   C18  H8   105.85  3.000
 9HD  H9   C18  C21  109.59  3.000
 9HD  H8   C18  C21  109.57  3.000
 9HD  H9   C18  C13  110.18  3.000
 9HD  H8   C18  C13  108.75  3.000
 9HD  C21  C18  C13  112.67  3.000
 9HD  H11  C21  H10  106.91  3.000
 9HD  H11  C21  N24  108.33  3.000
 9HD  H10  C21  N24  108.53  3.000
 9HD  H11  C21  C18  110.11  3.000
 9HD  H10  C21  C18  110.48  3.000
 9HD  N24  C21  C18  112.31  3.000
 9HD  C32  N24  C25  114.03  3.000
 9HD  C32  N24  C21  121.74  3.000
 9HD  C25  N24  C21  124.05  3.000
 9HD  O37  C25  C26  126.70  3.000
 9HD  C26  C25  N24  107.79  3.000
 9HD  O37  C25  N24  125.49  3.000
 9HD  H13  C26  H12  107.36  3.000
 9HD  H13  C26  C29  111.98  3.000
 9HD  H12  C26  C29  113.98  3.000
 9HD  H13  C26  C25  108.13  3.000
 9HD  H12  C26  C25  111.23  3.000
 9HD  C29  C26  C25  104.06  3.000
 9HD  H15  C29  H14  107.86  3.000
 9HD  H15  C29  C32  112.07  3.000
 9HD  H14  C29  C32  109.77  3.000
 9HD  H15  C29  C26  113.38  3.000
 9HD  H14  C29  C26  110.01  3.000
 9HD  C32  C29  C26  103.70  3.000
 9HD  H17  C32  H16  107.57  3.000
 9HD  H17  C32  C29  112.30  3.000
 9HD  H16  C32  C29  112.21  3.000
 9HD  H17  C32  N24  111.15  3.000
 9HD  H16  C32  N24  110.41  3.000
 9HD  C29  C32  N24  103.22  3.000
 9HD  H18  C35  N78  105.40  3.000
 9HD  H18  C35  C38  107.49  3.000
 9HD  N78  C35  C38  112.78  3.000
 9HD  H18  C35  C15  107.95  3.000
 9HD  N78  C35  C15  111.86  3.000
 9HD  C38  C35  C15  111.00  3.000
 9HD  H20  C38  H19  106.42  3.000
 9HD  H20  C38  C41  109.75  3.000
 9HD  H19  C38  C41  108.76  3.000
 9HD  H20  C38  C35  108.64  3.000
 9HD  H19  C38  C35  109.40  3.000
 9HD  C41  C38  C35  113.63  3.000
 9HD  H21  C41  C55  106.84  3.000
 9HD  H21  C41  N43  105.10  3.000
 9HD  C55  C41  N43  112.10  3.000
 9HD  H21  C41  C38  107.78  3.000
 9HD  N43  C41  C38  112.90  3.000
 9HD  C55  C41  C38  111.63  3.000
 9HD  C51  N43  C44  113.09  3.000
 9HD  C51  N43  C41  121.79  3.000
 9HD  C44  N43  C41  125.12  3.000
 9HD  O54  C44  C45  126.02  3.000
 9HD  C45  C44  N43  107.90  3.000
 9HD  O54  C44  N43  126.07  3.000
 9HD  H23  C45  H22  107.44  3.000
 9HD  H23  C45  C48  111.83  3.000
 9HD  H22  C45  C48  114.29  3.000
 9HD  H23  C45  C44  108.32  3.000
 9HD  H22  C45  C44  111.16  3.000
 9HD  C48  C45  C44  103.68  3.000
 9HD  H25  C48  H24  107.97  3.000
 9HD  H25  C48  C51  112.27  3.000
 9HD  H24  C48  C51  109.71  3.000
 9HD  H25  C48  C45  113.69  3.000
 9HD  H24  C48  C45  110.05  3.000
 9HD  C51  C48  C45  103.08  3.000
 9HD  H27  C51  H26  107.55  3.000
 9HD  H27  C51  C48  112.87  3.000
 9HD  H26  C51  C48  111.33  3.000
 9HD  H27  C51  N43  110.78  3.000
 9HD  H26  C51  N43  110.95  3.000
 9HD  C48  C51  N43  103.39  3.000
 9HD  H29  C55  H28  106.83  3.000
 9HD  H29  C55  C58  109.55  3.000
 9HD  H28  C55  C58  109.60  3.000
 9HD  H29  C55  C41  110.73  3.000
 9HD  H28  C55  C41  107.28  3.000
 9HD  C58  C55  C41  112.65  3.000
 9HD  H31  C58  H30  107.07  3.000
 9HD  H31  C58  N61  108.44  3.000
 9HD  H30  C58  N61  108.23  3.000
 9HD  H31  C58  C55  110.16  3.000
 9HD  H30  C58  C55  110.60  3.000
 9HD  N61  C58  C55  112.17  3.000
 9HD  C69  N61  C62  113.96  3.000
 9HD  C62  N61  C58  124.27  3.000
 9HD  C69  N61  C58  121.60  3.000
 9HD  O72  C62  C63  126.54  3.000
 9HD  O72  C62  N61  125.67  3.000
 9HD  C63  C62  N61  107.77  3.000
 9HD  H33  C63  H32  107.25  3.000
 9HD  H33  C63  C66  112.10  3.000
 9HD  H32  C63  C66  114.03  3.000
 9HD  H33  C63  C62  108.13  3.000
 9HD  H32  C63  C62  111.23  3.000
 9HD  C66  C63  C62  104.00  3.000
 9HD  H35  C66  H34  107.80  3.000
 9HD  H35  C66  C69  112.15  3.000
 9HD  H34  C66  C69  109.70  3.000
 9HD  H35  C66  C63  113.55  3.000
 9HD  H34  C66  C63  109.95  3.000
 9HD  C69  C66  C63  103.63  3.000
 9HD  H37  C69  H36  107.61  3.000
 9HD  H37  C69  C66  112.43  3.000
 9HD  H36  C69  C66  112.18  3.000
 9HD  H37  C69  N61  111.02  3.000
 9HD  H36  C69  N61  110.42  3.000
 9HD  C66  C69  N61  103.20  3.000
 9HD  H39  C73  H38  107.36  3.000
 9HD  H39  C73  C82  111.97  3.000
 9HD  H38  C73  C82  114.23  3.000
 9HD  H39  C73  C76  108.26  3.000
 9HD  H38  C73  C76  111.09  3.000
 9HD  C82  C73  C76  103.81  3.000
 9HD  N78  C76  O77  125.95  3.000
 9HD  N78  C76  C73  107.96  3.000
 9HD  O77  C76  C73  126.08  3.000
 9HD  C79  N78  C76  113.02  3.000
 9HD  C79  N78  C35  122.02  3.000
 9HD  C76  N78  C35  124.95  3.000
 9HD  H41  C79  H40  107.49  3.000
 9HD  H41  C79  C82  112.73  3.000
 9HD  H40  C79  C82  111.35  3.000
 9HD  H41  C79  N78  110.94  3.000
 9HD  H40  C79  N78  110.94  3.000
 9HD  C82  C79  N78  103.43  3.000
 9HD  H43  C82  H42  107.85  3.000
 9HD  H43  C82  C79  112.18  3.000
 9HD  H42  C82  C79  109.84  3.000
 9HD  H43  C82  C73  113.72  3.000
 9HD  H42  C82  C73  110.05  3.000
 9HD  C79  C82  C73  103.14  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
 9HD  CONST_01  C09  C08  N07  C04    0.00   0.0  0
 9HD  CONST_02  C32  N24  C25  C26    0.00   0.0  0
 9HD  CONST_03  C51  N43  C44  C45    0.00   0.0  0
 9HD  CONST_04  C69  N61  C62  C63    0.00   0.0  0
 9HD  CONST_05  C79  N78  C76  C73    0.00   0.0  0
 9HD  CONST_06  O12  C08  N07  C04  180.00   0.0  0
 9HD  CONST_07  C13  N07  C08  C09  180.00   0.0  0
 9HD  CONST_08  C26  C25  N24  C21  180.00   0.0  0
 9HD  CONST_09  O37  C25  N24  C32  180.00   0.0  0
 9HD  CONST_10  C73  C76  N78  C35  180.00   0.0  0
 9HD  CONST_11  C45  C44  N43  C41  180.00   0.0  0
 9HD  CONST_12  O54  C44  N43  C51  180.00   0.0  0
 9HD  CONST_13  C63  C62  N61  C58  180.00   0.0  0
 9HD  CONST_14  O72  C62  N61  C69  180.00   0.0  0
 9HD  CONST_15  C79  N78  C76  O77  180.00   0.0  0
 9HD  CONST_16  C13  N07  C08  O12    0.00   0.0  0
 9HD  CONST_17  O37  C25  N24  C21    0.00   0.0  0
 9HD  CONST_18  O77  C76  N78  C35    0.00   0.0  0
 9HD  CONST_19  O54  C44  N43  C41    0.00   0.0  0
 9HD  CONST_20  O72  C62  N61  C58    0.00   0.0  0
 9HD  Var_01    N07  C08  C09  C01    0.16  30.0  1
 9HD  Var_02    C08  N07  C04  C01    0.27  30.0  1
 9HD  Var_03    C08  C09  C01  C04   -0.01  30.0  1
 9HD  Var_04    C09  C01  C04  N07   -0.15  30.0  1
 9HD  Var_05    C29  C26  C25  N24   15.96  30.0  1
 9HD  Var_06    C26  C29  C32  N24   25.47  30.0  1
 9HD  Var_07    C29  C32  N24  C25  -17.02  30.0  1
 9HD  Var_08    C32  C29  C26  C25  -25.29  30.0  1
 9HD  Var_09    C48  C45  C44  N43   18.11  30.0  1
 9HD  Var_10    C45  C48  C51  N43   28.10  30.0  1
 9HD  Var_11    C48  C51  N43  C44  -18.34  30.0  1
 9HD  Var_12    C51  C48  C45  C44  -28.08  30.0  1
 9HD  Var_13    C63  C66  C69  N61   25.90  30.0  1
 9HD  Var_14    C66  C63  C62  N61   16.09  30.0  1
 9HD  Var_15    C66  C69  N61  C62  -17.38  30.0  1
 9HD  Var_16    C69  C66  C63  C62  -25.63  30.0  1
 9HD  Var_17    N78  C79  C82  C73   27.93  30.0  1
 9HD  Var_18    C82  C79  N78  C76  -18.60  30.0  1
 9HD  Var_19    C79  C82  C73  C76  -27.59  30.0  1
 9HD  Var_20    C82  C73  C76  N78   17.44  30.0  1
 9HD  Var_21    C25  N24  C21  C18  101.88  30.0  3
 9HD  Var_22    C69  N61  C58  C55  -79.95  30.0  3
 9HD  Var_23    N24  C21  C18  C13  175.06  30.0  1
 9HD  Var_24    N61  C58  C55  C41  173.23  30.0  1

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
 9HD  chir_01  C13  C18  C15  N07  positiv
 9HD  chir_02  C35  N78  C38  C15  negativ
 9HD  chir_03  C41  N43  C55  C38  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
 9HD  plan-1  C04  0.020
 9HD  plan-1  N07  0.020
 9HD  plan-1  C08  0.020
 9HD  plan-1  C09  0.020
 9HD  plan-1  O12  0.020
 9HD  plan-1  C13  0.020
 9HD  plan-2  C21  0.020
 9HD  plan-2  N24  0.020
 9HD  plan-2  C25  0.020
 9HD  plan-2  C26  0.020
 9HD  plan-2  C32  0.020
 9HD  plan-2  O37  0.020
 9HD  plan-3  C41  0.020
 9HD  plan-3  N43  0.020
 9HD  plan-3  C44  0.020
 9HD  plan-3  C45  0.020
 9HD  plan-3  C51  0.020
 9HD  plan-3  O54  0.020
 9HD  plan-4  C58  0.020
 9HD  plan-4  N61  0.020
 9HD  plan-4  C62  0.020
 9HD  plan-4  C63  0.020
 9HD  plan-4  C69  0.020
 9HD  plan-4  O72  0.020
 9HD  plan-5  C35  0.020
 9HD  plan-5  C73  0.020
 9HD  plan-5  C76  0.020
 9HD  plan-5  O77  0.020
 9HD  plan-5  N78  0.020
 9HD  plan-5  C79  0.020

