# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 00:43:01 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC1=C(CNC(=O)c2cc(cc3n(ncc23)C(C)C)c4ccnc(c4)N5CCN(C)CC5)C(=O)NC(=C1)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
 A97  A97  N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-6-[2-(4-methylpiperazin-1-yl)pyridin-4-yl]-1-(propan-2-yl)-1H-indazole-4-carboxamide  ligand  79  40  .  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_A97
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
 A97  C18  C  CR6   0   0.111  -2.3647  -0.8154  -0.2402
 A97  C29  C  CH2   0  -0.334   3.8004  -4.8285  -0.2434
 A97  C19  C  CR6   0   0.205  -1.6595  -2.0895  -0.4875
 A97  C25  C  CH2   0  -0.318   2.4268  -2.4367   0.4653
 A97  C16  C  CR6   0  -0.052  -2.1799   1.6199  -0.0653
 A97  C28  C  CH3   0  -0.533   5.2321  -2.9455  -0.8119
 A97  C14  C  C     0   0.497  -1.3401   2.8515  -0.1441
 A97  C17  C  CR16  0  -0.391  -1.6181   0.3844  -0.2861
 A97  C12  C  CH2   0  -0.345   0.9891   3.6357   0.1875
 A97  C21  C  CR16  0  -0.056  -1.5048  -4.2794  -1.3952
 A97  C20  C  CR16  0  -0.425  -2.2744  -3.1607  -1.1381
 A97  C26  C  CH2   0  -0.328   3.7371  -2.8964   1.0993
 A97  C23  C  CR6   0   0.556   0.3741  -3.3975  -0.4306
 A97  C01  C  CH3   0  -0.664   2.2330   2.8511  -4.3383
 A97  C02  C  CH2   0  -0.419   2.7971   3.0077  -2.9344
 A97  C04  C  CR6   0   0.277   2.8252   2.0962  -0.5970
 A97  C05  C  CR16  0  -0.469   4.0219   1.3783  -0.3474
 A97  C06  C  CR6   0   0.407   4.6303   1.4693   0.8651
 A97  C07  C  CH3   0  -0.743   5.8769   0.7422   1.2341
 A97  C09  C  CR6   0   0.532   2.9131   2.9963   1.6730
 A97  C11  C  CR6   0  -0.266   2.2866   2.9005   0.3765
 A97  C30  C  CH2   0  -0.302   2.5032  -4.4426  -0.9400
 A97  C31  C  CR16  0  -0.487  -0.3310  -2.2240  -0.1139
 A97  C32  C  CR16  0  -0.381  -3.7194  -0.7741   0.0225
 A97  C33  C  CR56  0   0.516  -4.3016   0.4825   0.2254
 A97  C34  C  CR56  0  -0.123  -3.5617   1.6791   0.1743
 A97  C35  C  CR15  0  -0.124  -4.5204   2.6900   0.4281
 A97  C39  C  CH3   0  -0.649  -7.4743   0.2123   1.9256
 A97  C40  C  CH3   0  -0.648  -7.6613   0.1587  -0.5962
 A97  N08  N  NR16  0  -0.703   4.0717   2.2586   1.8134
 A97  N13  N  NH1   0  -0.633  -0.1079   2.6994   0.3655
 A97  N22  N  N     0  -0.469  -0.2252  -4.4022  -1.0720
 A97  N24  N  NT    0  -0.503   1.6986  -3.5617  -0.0992
 A97  N27  N  NT    0  -0.397   4.5745  -3.7002   0.2354
 A97  N36  N  N     0  -0.227  -5.7048   2.1602   0.6116
 A97  N37  N  NR5   0  -0.405  -5.5798   0.8384   0.5020
 A97  O15  O  O     0  -0.480  -1.7456   3.8857  -0.6544
 A97  H1   H  HCH2  0   0.235   3.5656  -5.4690   0.6132
 A97  H2   H  HCH2  0   0.244   4.4066  -5.4223  -0.9309
 A97  H3   H  HCH2  0   0.258   1.8384  -1.9743   1.2573
 A97  H4   H  HCH2  0   0.225   2.6083  -1.6623  -0.2952
 A97  H5   H  HCH3  0   0.203   4.5649  -2.4061  -1.4977
 A97  H6   H  HCH3  0   0.232   5.9011  -2.2090  -0.3626
 A97  H7   H  HCH3  0   0.237   5.8423  -3.6187  -1.4151
 A97  H8   H  HCR6  0   0.256  -0.5734   0.3232  -0.5604
 A97  H9   H  HCH2  0   0.269   0.9173   4.4602   0.8977
 A97  H10  H  HCH2  0   0.256   0.9213   4.0709  -0.8106
 A97  H11  H  HCR6  0   0.258  -1.9454  -5.1262  -1.9109
 A97  H12  H  HCR6  0   0.258  -3.3011  -3.1158  -1.4741
 A97  H13  H  HCH2  0   0.246   4.2895  -2.0164   1.4381
 A97  H14  H  HCH2  0   0.238   3.4991  -3.4858   1.9905
 A97  H15  H  HCH3  0   0.233   2.6590   3.5888  -5.0187
 A97  H16  H  HCH3  0   0.222   2.4512   1.8613  -4.7431
 A97  H17  H  HCH3  0   0.222   1.1494   2.9807  -4.3463
 A97  H18  H  HCH2  0   0.232   3.8857   2.9126  -2.9576
 A97  H19  H  HCH2  0   0.227   2.5847   4.0129  -2.5590
 A97  H20  H  HCH2  0   0.246   1.1322   2.0727  -1.9308
 A97  H21  H  HCH2  0   0.255   2.4216   0.9693  -2.3511
 A97  H22  H  HCR6  0   0.259   4.4545   0.7522  -1.1154
 A97  H23  H  HCH3  0   0.274   6.6360   1.4302   1.6092
 A97  H24  H  HCH3  0   0.270   5.6835   0.0097   2.0200
 A97  H25  H  HCH3  0   0.265   6.2855   0.2207   0.3724
 A97  H27  H  HCH2  0   0.219   2.7174  -3.9541  -1.9010
 A97  H28  H  HCH2  0   0.263   1.9379  -5.3436  -1.1614
 A97  H29  H  HCR6  0   0.264   0.1550  -1.4182   0.4133
 A97  H30  H  HCR6  0   0.280  -4.3032  -1.6835   0.0861
 A97  H31  H  HCR5  0   0.268  -4.3815   3.7583   0.4737
 A97  H32  H  HCH1  0   0.261  -6.3610  -1.0425   0.6052
 A97  H33  H  HCH3  0   0.238  -8.2871  -0.5060   2.0276
 A97  H34  H  HCH3  0   0.241  -6.8033   0.0863   2.7752
 A97  H35  H  HCH3  0   0.235  -7.9026   1.2136   1.9670
 A97  H36  H  HCH3  0   0.233  -8.0783   1.1660  -0.6214
 A97  H37  H  HCH3  0   0.237  -7.1246  -0.0158  -1.5289
 A97  H38  H  HCH3  0   0.243  -8.4892  -0.5482  -0.5463
 A97  H39  H  HNH1  0   0.411   0.0898   1.8684   0.8990
 A97  H26  H  HNR6  0   0.417   4.5194   2.3132   2.7196
 A97  C38  C  CH1   0  -0.120  -6.7497  -0.0231   0.6093
 A97  O10  O  O     0  -0.507   2.4952   3.6614   2.6199
 A97  C03  C  CH2   0  -0.528   2.2183   1.9717  -1.9654

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
 A97  C01  C02  single    1.521  0.020  1.521
 A97  C02  C03  single    1.532  0.020  1.532
 A97  C03  C04  single    1.502  0.020  1.502
 A97  C05  C04  single    1.418  0.020  1.418
 A97  C05  C06  double    1.360  0.020  1.360
 A97  C07  C06  single    1.490  0.020  1.490
 A97  C04  C11  double    1.373  0.020  1.373
 A97  C06  N08  single    1.354  0.020  1.354
 A97  C11  C09  single    1.443  0.020  1.443
 A97  C11  C12  single    1.503  0.020  1.503
 A97  N08  C09  single    1.381  0.020  1.381
 A97  C09  O10  double    1.230  0.020  1.230
 A97  C12  N13  single    1.453  0.020  1.453
 A97  O15  C14  double    1.222  0.020  1.222
 A97  C35  N36  aromatic  1.310  0.020  1.310
 A97  C35  C34  aromatic  1.416  0.020  1.416
 A97  C14  N13  single    1.342  0.020  1.342
 A97  C14  C16  single    1.493  0.020  1.493
 A97  N36  N37  aromatic  1.332  0.020  1.332
 A97  C34  C16  aromatic  1.404  0.020  1.404
 A97  C34  C33  aromatic  1.408  0.020  1.408
 A97  C16  C17  aromatic  1.375  0.020  1.375
 A97  N37  C33  aromatic  1.355  0.020  1.355
 A97  N37  C38  single    1.457  0.020  1.457
 A97  C40  C38  single    1.522  0.020  1.522
 A97  C33  C32  aromatic  1.400  0.020  1.400
 A97  C39  C38  single    1.521  0.020  1.521
 A97  C17  C18  aromatic  1.414  0.020  1.414
 A97  C32  C18  aromatic  1.381  0.020  1.381
 A97  C18  C19  single    1.477  0.020  1.477
 A97  C19  C20  aromatic  1.396  0.020  1.396
 A97  C19  C31  aromatic  1.387  0.020  1.387
 A97  C20  C21  aromatic  1.382  0.020  1.382
 A97  C31  C23  aromatic  1.405  0.020  1.405
 A97  C21  N22  aromatic  1.325  0.020  1.325
 A97  C23  N22  aromatic  1.334  0.020  1.334
 A97  C23  N24  single    1.375  0.020  1.375
 A97  C30  N24  single    1.460  0.020  1.460
 A97  C30  C29  single    1.522  0.020  1.522
 A97  N24  C25  single    1.454  0.020  1.454
 A97  C29  N27  single    1.450  0.020  1.450
 A97  C25  C26  single    1.527  0.020  1.527
 A97  C26  N27  single    1.447  0.020  1.447
 A97  N27  C28  single    1.449  0.020  1.449
 A97  C29  H1   single    0.970  0.020  1.090
 A97  C29  H2   single    0.970  0.020  1.090
 A97  C25  H3   single    0.970  0.020  1.090
 A97  C25  H4   single    0.970  0.020  1.090
 A97  C28  H5   single    0.970  0.020  1.090
 A97  C28  H6   single    0.970  0.020  1.090
 A97  C28  H7   single    0.970  0.020  1.090
 A97  C17  H8   single    0.930  0.020  1.080
 A97  C12  H9   single    0.970  0.020  1.090
 A97  C12  H10  single    0.970  0.020  1.090
 A97  C21  H11  single    0.930  0.020  1.080
 A97  C20  H12  single    0.930  0.020  1.080
 A97  C26  H13  single    0.970  0.020  1.090
 A97  C26  H14  single    0.970  0.020  1.090
 A97  C01  H15  single    0.970  0.020  1.090
 A97  C01  H16  single    0.970  0.020  1.090
 A97  C01  H17  single    0.970  0.020  1.090
 A97  C02  H18  single    0.970  0.020  1.090
 A97  C02  H19  single    0.970  0.020  1.090
 A97  C03  H20  single    0.970  0.020  1.090
 A97  C03  H21  single    0.970  0.020  1.090
 A97  C05  H22  single    0.930  0.020  1.080
 A97  C07  H23  single    0.970  0.020  1.090
 A97  C07  H24  single    0.970  0.020  1.090
 A97  C07  H25  single    0.970  0.020  1.090
 A97  C30  H27  single    0.970  0.020  1.090
 A97  C30  H28  single    0.970  0.020  1.090
 A97  C31  H29  single    0.930  0.020  1.080
 A97  C32  H30  single    0.930  0.020  1.080
 A97  C35  H31  single    0.930  0.020  1.080
 A97  C38  H32  single    0.970  0.020  1.090
 A97  C39  H33  single    0.970  0.020  1.090
 A97  C39  H34  single    0.970  0.020  1.090
 A97  C39  H35  single    0.970  0.020  1.090
 A97  C40  H36  single    0.970  0.020  1.090
 A97  C40  H37  single    0.970  0.020  1.090
 A97  C40  H38  single    0.970  0.020  1.090
 A97  N13  H39  single    0.860  0.020  1.020
 A97  N08  H26  single    0.860  0.020  1.020

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
 A97  C32  C18  C17  119.93  3.000
 A97  C32  C18  C19  121.75  3.000
 A97  C17  C18  C19  118.32  3.000
 A97  H2   C29  H1   107.06  3.000
 A97  H2   C29  N27  109.55  3.000
 A97  H1   C29  N27  108.14  3.000
 A97  H2   C29  C30  108.83  3.000
 A97  H1   C29  C30  108.88  3.000
 A97  N27  C29  C30  114.14  3.000
 A97  C31  C19  C20  118.24  3.000
 A97  C31  C19  C18  119.74  3.000
 A97  C20  C19  C18  121.98  3.000
 A97  H4   C25  H3   107.03  3.000
 A97  H4   C25  N24  111.02  3.000
 A97  H3   C25  N24  109.87  3.000
 A97  H4   C25  C26  110.94  3.000
 A97  H3   C25  C26  106.82  3.000
 A97  N24  C25  C26  110.98  3.000
 A97  C34  C16  C17  117.87  3.000
 A97  C17  C16  C14  120.20  3.000
 A97  C34  C16  C14  121.87  3.000
 A97  H7   C28  H6   107.53  3.000
 A97  H7   C28  H5   107.31  3.000
 A97  H6   C28  H5   107.33  3.000
 A97  H7   C28  N27  109.40  3.000
 A97  H6   C28  N27  109.40  3.000
 A97  H5   C28  N27  115.56  3.000
 A97  O15  C14  N13  123.99  3.000
 A97  N13  C14  C16  113.76  3.000
 A97  O15  C14  C16  122.23  3.000
 A97  H8   C17  C16  119.08  3.000
 A97  H8   C17  C18  118.05  3.000
 A97  C16  C17  C18  122.78  3.000
 A97  H10  C12  H9   106.86  3.000
 A97  H10  C12  N13  108.79  3.000
 A97  H9   C12  N13  110.96  3.000
 A97  H10  C12  C11  111.33  3.000
 A97  H9   C12  C11  110.17  3.000
 A97  N13  C12  C11  108.73  3.000
 A97  H11  C21  N22  115.83  3.000
 A97  H11  C21  C20  119.61  3.000
 A97  N22  C21  C20  124.55  3.000
 A97  H12  C20  C21  120.30  3.000
 A97  H12  C20  C19  122.09  3.000
 A97  C21  C20  C19  117.55  3.000
 A97  H14  C26  H13  106.93  3.000
 A97  H14  C26  N27  108.22  3.000
 A97  H13  C26  N27  109.87  3.000
 A97  H14  C26  C25  108.28  3.000
 A97  H13  C26  C25  108.67  3.000
 A97  N27  C26  C25  114.59  3.000
 A97  N24  C23  N22  117.29  3.000
 A97  N24  C23  C31  121.92  3.000
 A97  N22  C23  C31  120.79  3.000
 A97  H17  C01  H16  107.67  3.000
 A97  H17  C01  H15  107.64  3.000
 A97  H16  C01  H15  107.71  3.000
 A97  H17  C01  C02  111.26  3.000
 A97  H16  C01  C02  111.19  3.000
 A97  H15  C01  C02  111.19  3.000
 A97  H19  C02  H18  106.30  3.000
 A97  H19  C02  C03  109.33  3.000
 A97  H18  C02  C03  109.32  3.000
 A97  H19  C02  C01  109.84  3.000
 A97  H18  C02  C01  109.93  3.000
 A97  C03  C02  C01  111.96  3.000
 A97  C11  C04  C05  120.20  3.000
 A97  C11  C04  C03  122.41  3.000
 A97  C05  C04  C03  117.35  3.000
 A97  H22  C05  C06  119.55  3.000
 A97  H22  C05  C04  120.40  3.000
 A97  C06  C05  C04  120.05  3.000
 A97  N08  C06  C07  117.14  3.000
 A97  N08  C06  C05  118.61  3.000
 A97  C07  C06  C05  124.25  3.000
 A97  H25  C07  H24  108.39  3.000
 A97  H25  C07  H23  108.27  3.000
 A97  H24  C07  H23  107.39  3.000
 A97  H25  C07  C06  110.63  3.000
 A97  H24  C07  C06  110.95  3.000
 A97  H23  C07  C06  111.08  3.000
 A97  O10  C09  N08  119.71  3.000
 A97  O10  C09  C11  125.44  3.000
 A97  N08  C09  C11  114.85  3.000
 A97  C09  C11  C04  120.37  3.000
 A97  C09  C11  C12  117.07  3.000
 A97  C04  C11  C12  122.42  3.000
 A97  H28  C30  H27  106.97  3.000
 A97  H28  C30  N24  109.33  3.000
 A97  H27  C30  N24  110.06  3.000
 A97  H28  C30  C29  109.05  3.000
 A97  H27  C30  C29  110.29  3.000
 A97  N24  C30  C29  111.05  3.000
 A97  H29  C31  C23  120.53  3.000
 A97  H29  C31  C19  119.40  3.000
 A97  C23  C31  C19  120.07  3.000
 A97  H30  C32  C33  121.42  3.000
 A97  H30  C32  C18  121.01  3.000
 A97  C33  C32  C18  117.56  3.000
 A97  N37  C33  C34  106.25  3.000
 A97  N37  C33  C32  131.12  3.000
 A97  C34  C33  C32  122.63  3.000
 A97  C35  C34  C33  104.15  3.000
 A97  C33  C34  C16  119.19  3.000
 A97  C35  C34  C16  136.65  3.000
 A97  H31  C35  N36  120.74  3.000
 A97  H31  C35  C34  128.87  3.000
 A97  N36  C35  C34  110.39  3.000
 A97  H35  C39  H34  108.58  3.000
 A97  H35  C39  H33  108.00  3.000
 A97  H34  C39  H33  108.06  3.000
 A97  H35  C39  C38  111.24  3.000
 A97  H34  C39  C38  111.31  3.000
 A97  H33  C39  C38  109.53  3.000
 A97  H38  C40  H37  108.02  3.000
 A97  H38  C40  H36  108.04  3.000
 A97  H37  C40  H36  108.44  3.000
 A97  H38  C40  C38  109.95  3.000
 A97  H37  C40  C38  111.32  3.000
 A97  H36  C40  C38  110.96  3.000
 A97  H26  N08  C09  115.68  3.000
 A97  H26  N08  C06  118.42  3.000
 A97  C09  N08  C06  125.89  3.000
 A97  H39  N13  C12  116.64  3.000
 A97  H39  N13  C14  118.36  3.000
 A97  C12  N13  C14  125.00  3.000
 A97  C23  N22  C21  118.76  3.000
 A97  C30  N24  C23  117.66  3.000
 A97  C30  N24  C25  114.48  3.000
 A97  C23  N24  C25  118.91  3.000
 A97  C26  N27  C28  113.88  3.000
 A97  C28  N27  C29  114.15  3.000
 A97  C26  N27  C29  108.69  3.000
 A97  N37  N36  C35  107.75  3.000
 A97  N36  N37  C38  120.35  3.000
 A97  C38  N37  C33  128.10  3.000
 A97  N36  N37  C33  111.46  3.000
 A97  H32  C38  N37  105.44  3.000
 A97  H32  C38  C40  108.78  3.000
 A97  N37  C38  C40  110.60  3.000
 A97  H32  C38  C39  108.52  3.000
 A97  C40  C38  C39  112.43  3.000
 A97  N37  C38  C39  110.78  3.000
 A97  H21  C03  H20  106.33  3.000
 A97  H21  C03  C04  108.80  3.000
 A97  H20  C03  C04  111.44  3.000
 A97  H21  C03  C02  109.07  3.000
 A97  H20  C03  C02  109.48  3.000
 A97  C04  C03  C02  111.56  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
 A97  CONST_01  C34  C16  C17  C18     0.00   0.0  0
 A97  CONST_02  C34  C33  C32  C18     0.00   0.0  0
 A97  CONST_03  N37  C33  C32  C18   180.00   0.0  0
 A97  CONST_04  C21  C20  C19  C18   180.00   0.0  0
 A97  CONST_05  C23  C31  C19  C18   180.00   0.0  0
 A97  CONST_06  C16  C17  C18  C19   180.00   0.0  0
 A97  CONST_07  C33  C32  C18  C19   180.00   0.0  0
 A97  CONST_08  N22  C21  C20  C19     0.00   0.0  0
 A97  CONST_09  N22  C23  C31  C19     0.00   0.0  0
 A97  CONST_10  N36  C35  C34  C16   180.00   0.0  0
 A97  CONST_11  N37  C33  C34  C16   180.00   0.0  0
 A97  CONST_12  C32  C33  C34  C16     0.00   0.0  0
 A97  CONST_13  C32  C18  C17  C16     0.00   0.0  0
 A97  CONST_14  C35  C34  C16  C17   180.00   0.0  0
 A97  CONST_15  C33  C34  C16  C17     0.00   0.0  0
 A97  CONST_16  C33  C32  C18  C17     0.00   0.0  0
 A97  CONST_19  C31  C19  C20  C21     0.00   0.0  0
 A97  CONST_20  C31  C23  N22  C21     0.00   0.0  0
 A97  CONST_22  C23  C31  C19  C20     0.00   0.0  0
 A97  CONST_23  C23  N22  C21  C20     0.00   0.0  0
 A97  CONST_25  C35  C34  C33  C32   180.00   0.0  0
 A97  CONST_26  N36  N37  C33  C32   180.00   0.0  0
 A97  CONST_27  N36  C35  C34  C33     0.00   0.0  0
 A97  CONST_28  C35  N36  N37  C33     0.00   0.0  0
 A97  CONST_29  N37  N36  C35  C34     0.00   0.0  0
 A97  CONST_30  N36  N37  C33  C34     0.00   0.0  0
 A97  CONST_31  N37  C33  C34  C35     0.00   0.0  0
 A97  CONST_32  N24  C23  C31  C19   180.00   0.0  0
 A97  CONST_33  N24  C23  N22  C21   180.00   0.0  0
 A97  CONST_34  C11  C09  N08  C06     0.00   0.0  0
 A97  CONST_35  C14  C16  C17  C18   180.00   0.0  0
 A97  CONST_36  C35  C34  C16  C14     0.00   0.0  0
 A97  CONST_37  C33  C34  C16  C14   180.00   0.0  0
 A97  CONST_38  C38  N37  C33  C32     0.00   0.0  0
 A97  CONST_39  C38  N37  C33  C34   180.00   0.0  0
 A97  CONST_40  C38  N37  N36  C35   180.00   0.0  0
 A97  CONST_41  O10  C09  N08  C06   180.00   0.0  0
 A97  CONST_42  H12  C20  C19  C18     0.00   0.0  0
 A97  CONST_43  H29  C31  C19  C18     0.00   0.0  0
 A97  CONST_44  H8   C17  C18  C19     0.00   0.0  0
 A97  CONST_45  H30  C32  C18  C19     0.00   0.0  0
 A97  CONST_46  H11  C21  C20  C19   180.00   0.0  0
 A97  CONST_47  H31  C35  C34  C16     0.00   0.0  0
 A97  CONST_48  H26  N08  C09  C11   180.00   0.0  0
 A97  CONST_49  C12  N13  C14  C16   180.00   0.0  0
 A97  CONST_50  H39  N13  C14  C16     0.00   0.0  0
 A97  CONST_51  O15  C14  N13  C12     0.00   0.0  0
 A97  Var_01    C23  N24  C30  C29  -164.02  30.0  1
 A97  Var_02    C25  C26  N27  C29   -54.96  30.0  1
 A97  Var_03    C31  C23  N24  C25    -6.72  30.0  1
 A97  Var_04    C30  C29  N27  C26    55.32  30.0  1
 A97  Var_05    N27  C29  C30  N24   -53.01  30.0  1
 A97  Var_06    N27  C26  C25  N24    52.17  30.0  1
 A97  Var_07    O15  C14  C16  C17   140.04  30.0  2
 A97  Var_08    C05  C04  C03  C02   -87.64  30.0  3
 A97  Var_09    N13  C12  C11  C04    77.98  30.0  3
 A97  Var_10    C40  C38  N37  C33  -107.17  30.0  2
 A97  Var_11    H5   C28  N27  C29    66.75  30.0  3
 A97  Var_12    H23  C07  C06  C05   126.40  30.0  3
 A97  Var_13    C11  C12  N13  C14  -156.51  30.0  3
 A97  Var_14    C04  C03  C02  C01   177.53  30.0  3
 A97  Var_15    H36  C40  C38  N37   -65.20  30.0  3
 A97  Var_16    H33  C39  C38  N37  -174.61  30.0  3
 A97  Var_17    H15  C01  C02  C03  -179.55  30.0  3

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
 A97  plan-1  C18  0.020
 A97  plan-1  C19  0.020
 A97  plan-1  C21  0.020
 A97  plan-1  C20  0.020
 A97  plan-1  C23  0.020
 A97  plan-1  C31  0.020
 A97  plan-1  N22  0.020
 A97  plan-1  N24  0.020
 A97  plan-1  H11  0.020
 A97  plan-1  H12  0.020
 A97  plan-1  H29  0.020
 A97  plan-2  C12  0.020
 A97  plan-2  C04  0.020
 A97  plan-2  C05  0.020
 A97  plan-2  C06  0.020
 A97  plan-2  C07  0.020
 A97  plan-2  C09  0.020
 A97  plan-2  C11  0.020
 A97  plan-2  N08  0.020
 A97  plan-2  H22  0.020
 A97  plan-2  H26  0.020
 A97  plan-2  O10  0.020
 A97  plan-2  C03  0.020
 A97  plan-3  C18  0.020
 A97  plan-3  C19  0.020
 A97  plan-3  C16  0.020
 A97  plan-3  C14  0.020
 A97  plan-3  C17  0.020
 A97  plan-3  C32  0.020
 A97  plan-3  C33  0.020
 A97  plan-3  C34  0.020
 A97  plan-3  C35  0.020
 A97  plan-3  N36  0.020
 A97  plan-3  N37  0.020
 A97  plan-3  H8   0.020
 A97  plan-3  H30  0.020
 A97  plan-3  H31  0.020
 A97  plan-3  C38  0.020
 A97  plan-4  C16  0.020
 A97  plan-4  C14  0.020
 A97  plan-4  C12  0.020
 A97  plan-4  N13  0.020
 A97  plan-4  O15  0.020
 A97  plan-4  H39  0.020

