# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 01:44:44 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc2ccc(nn12)N3CCC(CC3)C(=O)NCCCN4CCN(CC4)c5cccc(Cl)c5
#
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
 5D2  5D2  N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide  ligand  68  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5D2
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
 5D2  CAB  C   CR16  0  -0.321    8.4160   1.0910   0.4062
 5D2  CAA  C   CR6   0  -0.021    9.7075   1.5619   0.5831
 5D2  CL   CL  CL    0  -0.136    9.9243   3.2487   0.9439
 5D2  CAF  C   CR16  0  -0.267   10.8183   0.7442   0.4986
 5D2  CAE  C   CR16  0  -0.246   10.5945  -0.5985   0.2177
 5D2  CAD  C   CR16  0  -0.336    9.3210  -1.0981   0.0246
 5D2  CAC  C   CR6   0   0.384    8.1931  -0.2615   0.1060
 5D2  NAH  N   NT    0  -0.520    6.9195  -0.7527  -0.1326
 5D2  CAM  C   CH2   0  -0.308    6.5842  -2.0792   0.3659
 5D2  CAL  C   CH2   0  -0.286    5.3393  -2.6182  -0.3080
 5D2  CAI  C   CH2   0  -0.314    5.7982   0.1635  -0.0584
 5D2  CAJ  C   CH2   0  -0.289    4.5598  -0.4324  -0.7019
 5D2  NAK  N   NT    0  -0.425    4.2240  -1.7150  -0.1200
 5D2  CAN  C   CH2   0  -0.260    2.9871  -2.2641  -0.6422
 5D2  CAO  C   CH2   0  -0.454    1.7491  -1.5314  -0.1430
 5D2  CAP  C   CH2   0  -0.279    0.4783  -2.2819  -0.5268
 5D2  NAQ  N   NH1   0  -0.635   -0.7240  -1.6287  -0.0627
 5D2  CAR  C   C     0   0.578   -1.4871  -0.8236  -0.8208
 5D2  OAT  O   O     0  -0.498   -1.2401  -0.5803  -1.9946
 5D2  CAS  C   CH1   0  -0.411   -2.7184  -0.2785  -0.1179
 5D2  CAY  C   CH2   0  -0.426   -3.8422  -1.3189  -0.1438
 5D2  CAX  C   CH2   0  -0.301   -5.1057  -0.7916   0.5169
 5D2  CAU  C   CH2   0  -0.418   -3.2171   1.0136  -0.7484
 5D2  CAV  C   CH2   0  -0.311   -4.4854   1.4926  -0.0631
 5D2  NAW  N   NT    0  -0.497   -5.5200   0.4641  -0.0886
 5D2  CAZ  C   CR6   0   0.517   -6.8400   0.8072  -0.0443
 5D2  NBE  N   N     0  -0.335   -7.6519   0.0178   0.6081
 5D2  NBD  N   N     0  -0.364   -8.9500   0.3382   0.5377
 5D2  CBH  C   CR5   0   0.394   -9.9806  -0.3354   1.1004
 5D2  CBI  C   CH3   0  -0.736   -9.8220  -1.5754   1.8891
 5D2  NBG  N   N     0  -0.330  -11.0916   0.3057   0.8249
 5D2  NBF  N   N     0  -0.345  -10.8088   1.3958   0.0865
 5D2  CBC  C   CR56  0   0.451   -9.5070   1.4142  -0.0862
 5D2  CBB  C   CR16  0  -0.272   -8.6243   2.2806  -0.7768
 5D2  CBA  C   CR16  0  -0.304   -7.3100   1.9768  -0.7599
 5D2  H1   H   HCR6  0   0.287    7.5973   1.7863   0.5147
 5D2  H2   H   HCR6  0   0.271   11.8171   1.1306   0.6431
 5D2  H3   H   HCR6  0   0.264   11.4387  -1.2709   0.1388
 5D2  H4   H   HCR6  0   0.268    9.2154  -2.1469  -0.2122
 5D2  H5   H   HCH2  0   0.258    7.3957  -2.7763   0.1738
 5D2  H6   H   HCH2  0   0.222    6.4251  -2.0521   1.4531
 5D2  H7   H   HCH2  0   0.197    5.5521  -2.7947  -1.3764
 5D2  H8   H   HCH2  0   0.244    5.1020  -3.5860   0.1391
 5D2  H9   H   HCH2  0   0.220    5.5768   0.4461   0.9812
 5D2  H10  H   HCH2  0   0.254    6.0357   1.0775  -0.6027
 5D2  H11  H   HCH2  0   0.248    3.7398   0.2727  -0.5576
 5D2  H12  H   HCH2  0   0.197    4.7258  -0.5166  -1.7901
 5D2  H14  H   HCH2  0   0.195    2.9853  -2.2890  -1.7455
 5D2  H15  H   HCH2  0   0.230    2.9242  -3.3063  -0.3151
 5D2  H16  H   HCH2  0   0.226    1.8075  -1.4418   0.9449
 5D2  H17  H   HCH2  0   0.233    1.6976  -0.5174  -0.5468
 5D2  H18  H   HCH2  0   0.242    0.4143  -2.3927  -1.6091
 5D2  H19  H   HCH2  0   0.245    0.5026  -3.2893  -0.1059
 5D2  H20  H   HNH1  0   0.398   -0.9611  -1.7344   0.9106
 5D2  H21  H   HCH1  0   0.257   -2.4649  -0.0818   0.9312
 5D2  H22  H   HCH2  0   0.238   -4.0635  -1.5949  -1.1787
 5D2  H23  H   HCH2  0   0.252   -3.5405  -2.2300   0.3763
 5D2  H24  H   HCH2  0   0.269   -5.9039  -1.5217   0.4057
 5D2  H25  H   HCH2  0   0.230   -4.9390  -0.6608   1.5948
 5D2  H26  H   HCH2  0   0.250   -2.4636   1.7995  -0.6687
 5D2  H27  H   HCH2  0   0.235   -3.4169   0.8613  -1.8108
 5D2  H28  H   HCH2  0   0.236   -4.2666   1.7648   0.9779
 5D2  H29  H   HCH2  0   0.267   -4.8334   2.3962  -0.5560
 5D2  H30  H   HCH3  0   0.263   -9.2349  -1.3968   2.7908
 5D2  H31  H   HCH3  0   0.266  -10.7995  -1.9501   2.1818
 5D2  H32  H   HCH3  0   0.262   -9.3117  -2.3478   1.3133
 5D2  H33  H   HCR6  0   0.300   -9.0091   3.1368  -1.3121
 5D2  H34  H   HCR6  0   0.298   -6.6161   2.5905  -1.3129

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
 5D2  CBI  CBH  single    1.478  0.020  1.478
 5D2  NBG  CBH  aromatic  1.312  0.020  1.312
 5D2  NBG  NBF  aromatic  1.347  0.020  1.347
 5D2  CBH  NBD  aromatic  1.354  0.020  1.354
 5D2  NBF  CBC  aromatic  1.313  0.020  1.313
 5D2  NBD  CBC  aromatic  1.363  0.020  1.363
 5D2  NBD  NBE  aromatic  1.339  0.020  1.339
 5D2  CBC  CBB  aromatic  1.417  0.020  1.417
 5D2  NBE  CAZ  aromatic  1.307  0.020  1.307
 5D2  CBB  CBA  aromatic  1.349  0.020  1.349
 5D2  CAZ  CBA  aromatic  1.449  0.020  1.449
 5D2  CAZ  NAW  single    1.365  0.020  1.365
 5D2  CAX  NAW  single    1.454  0.020  1.454
 5D2  CAX  CAY  single    1.520  0.020  1.520
 5D2  NAW  CAV  single    1.459  0.020  1.459
 5D2  CAY  CAS  single    1.532  0.020  1.532
 5D2  CAV  CAU  single    1.519  0.020  1.519
 5D2  CAU  CAS  single    1.522  0.020  1.522
 5D2  CAS  CAR  single    1.519  0.020  1.519
 5D2  CAR  OAT  double    1.224  0.020  1.224
 5D2  CAR  NAQ  single    1.344  0.020  1.344
 5D2  NAQ  CAP  single    1.445  0.020  1.445
 5D2  CAP  CAO  single    1.525  0.020  1.525
 5D2  CAO  CAN  single    1.523  0.020  1.523
 5D2  CAE  CAD  aromatic  1.382  0.020  1.382
 5D2  CAE  CAF  aromatic  1.390  0.020  1.390
 5D2  CAL  CAM  single    1.515  0.020  1.515
 5D2  CAL  NAK  single    1.447  0.020  1.447
 5D2  CAD  CAC  aromatic  1.407  0.020  1.407
 5D2  CAM  NAH  single    1.456  0.020  1.456
 5D2  CAF  CAA  aromatic  1.382  0.020  1.382
 5D2  CAN  NAK  single    1.451  0.020  1.451
 5D2  NAK  CAJ  single    1.448  0.020  1.448
 5D2  CAC  NAH  single    1.386  0.020  1.386
 5D2  CAC  CAB  aromatic  1.403  0.020  1.403
 5D2  NAH  CAI  single    1.450  0.020  1.450
 5D2  CAA  CAB  aromatic  1.386  0.020  1.386
 5D2  CAA  CL   single    1.739  0.020  1.739
 5D2  CAJ  CAI  single    1.518  0.020  1.518
 5D2  CAB  H1   single    0.930  0.020  1.080
 5D2  CAF  H2   single    0.930  0.020  1.080
 5D2  CAE  H3   single    0.930  0.020  1.080
 5D2  CAD  H4   single    0.930  0.020  1.080
 5D2  CAM  H5   single    0.970  0.020  1.090
 5D2  CAM  H6   single    0.970  0.020  1.090
 5D2  CAL  H7   single    0.970  0.020  1.090
 5D2  CAL  H8   single    0.970  0.020  1.090
 5D2  CAI  H9   single    0.970  0.020  1.090
 5D2  CAI  H10  single    0.970  0.020  1.090
 5D2  CAJ  H11  single    0.970  0.020  1.090
 5D2  CAJ  H12  single    0.970  0.020  1.090
 5D2  CAN  H14  single    0.970  0.020  1.090
 5D2  CAN  H15  single    0.970  0.020  1.090
 5D2  CAO  H16  single    0.970  0.020  1.090
 5D2  CAO  H17  single    0.970  0.020  1.090
 5D2  CAP  H18  single    0.970  0.020  1.090
 5D2  CAP  H19  single    0.970  0.020  1.090
 5D2  NAQ  H20  single    0.860  0.020  1.020
 5D2  CAS  H21  single    0.970  0.020  1.090
 5D2  CAY  H22  single    0.970  0.020  1.090
 5D2  CAY  H23  single    0.970  0.020  1.090
 5D2  CAX  H24  single    0.970  0.020  1.090
 5D2  CAX  H25  single    0.970  0.020  1.090
 5D2  CAU  H26  single    0.970  0.020  1.090
 5D2  CAU  H27  single    0.970  0.020  1.090
 5D2  CAV  H28  single    0.970  0.020  1.090
 5D2  CAV  H29  single    0.970  0.020  1.090
 5D2  CBI  H30  single    0.970  0.020  1.090
 5D2  CBI  H31  single    0.970  0.020  1.090
 5D2  CBI  H32  single    0.970  0.020  1.090
 5D2  CBB  H33  single    0.930  0.020  1.080
 5D2  CBA  H34  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
 5D2  H1   CAB  CAC  121.46  3.000
 5D2  H1   CAB  CAA  118.36  3.000
 5D2  CAC  CAB  CAA  120.18  3.000
 5D2  CAF  CAA  CL   119.11  3.000
 5D2  CL   CAA  CAB  118.18  3.000
 5D2  CAF  CAA  CAB  122.70  3.000
 5D2  H2   CAF  CAE  121.42  3.000
 5D2  H2   CAF  CAA  121.55  3.000
 5D2  CAE  CAF  CAA  117.04  3.000
 5D2  H3   CAE  CAD  118.96  3.000
 5D2  H3   CAE  CAF  119.30  3.000
 5D2  CAD  CAE  CAF  121.74  3.000
 5D2  H4   CAD  CAC  120.78  3.000
 5D2  H4   CAD  CAE  118.15  3.000
 5D2  CAC  CAD  CAE  121.06  3.000
 5D2  NAH  CAC  CAD  121.07  3.000
 5D2  NAH  CAC  CAB  121.64  3.000
 5D2  CAD  CAC  CAB  117.28  3.000
 5D2  CAI  NAH  CAM  112.33  3.000
 5D2  CAI  NAH  CAC  118.55  3.000
 5D2  CAM  NAH  CAC  118.40  3.000
 5D2  H6   CAM  H5   107.38  3.000
 5D2  H6   CAM  CAL  109.27  3.000
 5D2  H5   CAM  CAL  107.86  3.000
 5D2  H6   CAM  NAH  110.46  3.000
 5D2  H5   CAM  NAH  110.59  3.000
 5D2  CAL  CAM  NAH  111.17  3.000
 5D2  H8   CAL  H7   107.24  3.000
 5D2  H8   CAL  NAK  109.41  3.000
 5D2  H7   CAL  NAK  111.97  3.000
 5D2  H8   CAL  CAM  108.17  3.000
 5D2  H7   CAL  CAM  109.22  3.000
 5D2  NAK  CAL  CAM  110.70  3.000
 5D2  H10  CAI  H9   107.48  3.000
 5D2  H10  CAI  CAJ  107.18  3.000
 5D2  H9   CAI  CAJ  109.73  3.000
 5D2  H10  CAI  NAH  109.62  3.000
 5D2  H9   CAI  NAH  111.50  3.000
 5D2  CAJ  CAI  NAH  111.18  3.000
 5D2  H12  CAJ  H11  107.02  3.000
 5D2  H12  CAJ  NAK  111.31  3.000
 5D2  H11  CAJ  NAK  110.18  3.000
 5D2  H12  CAJ  CAI  108.98  3.000
 5D2  H11  CAJ  CAI  107.67  3.000
 5D2  NAK  CAJ  CAI  111.51  3.000
 5D2  CAN  NAK  CAJ  112.85  3.000
 5D2  CAJ  NAK  CAL  108.77  3.000
 5D2  CAN  NAK  CAL  111.97  3.000
 5D2  H15  CAN  H14  106.10  3.000
 5D2  H15  CAN  CAO  108.28  3.000
 5D2  H14  CAN  CAO  109.71  3.000
 5D2  H15  CAN  NAK  107.57  3.000
 5D2  H14  CAN  NAK  111.70  3.000
 5D2  CAO  CAN  NAK  113.14  3.000
 5D2  H17  CAO  H16  107.12  3.000
 5D2  H17  CAO  CAP  108.93  3.000
 5D2  H16  CAO  CAP  109.59  3.000
 5D2  H17  CAO  CAN  111.33  3.000
 5D2  H16  CAO  CAN  108.80  3.000
 5D2  CAP  CAO  CAN  110.99  3.000
 5D2  H19  CAP  H18  106.88  3.000
 5D2  H19  CAP  NAQ  108.17  3.000
 5D2  H18  CAP  NAQ  108.43  3.000
 5D2  H19  CAP  CAO  109.79  3.000
 5D2  H18  CAP  CAO  110.42  3.000
 5D2  NAQ  CAP  CAO  112.96  3.000
 5D2  H20  NAQ  CAR  118.32  3.000
 5D2  H20  NAQ  CAP  117.31  3.000
 5D2  CAR  NAQ  CAP  124.21  3.000
 5D2  CAS  CAR  OAT  122.42  3.000
 5D2  OAT  CAR  NAQ  123.07  3.000
 5D2  CAS  CAR  NAQ  114.47  3.000
 5D2  H21  CAS  CAU  108.65  3.000
 5D2  H21  CAS  CAY  107.91  3.000
 5D2  CAU  CAS  CAY  109.23  3.000
 5D2  H21  CAS  CAR  108.63  3.000
 5D2  CAU  CAS  CAR  112.25  3.000
 5D2  CAY  CAS  CAR  110.07  3.000
 5D2  H23  CAY  H22  107.22  3.000
 5D2  H23  CAY  CAX  108.19  3.000
 5D2  H22  CAY  CAX  109.31  3.000
 5D2  H23  CAY  CAS  110.86  3.000
 5D2  H22  CAY  CAS  109.63  3.000
 5D2  CAX  CAY  CAS  111.52  3.000
 5D2  H25  CAX  H24  106.96  3.000
 5D2  H25  CAX  NAW  110.43  3.000
 5D2  H24  CAX  NAW  109.15  3.000
 5D2  H25  CAX  CAY  109.97  3.000
 5D2  H24  CAX  CAY  109.44  3.000
 5D2  NAW  CAX  CAY  110.81  3.000
 5D2  H27  CAU  H26  107.32  3.000
 5D2  H27  CAU  CAV  109.28  3.000
 5D2  H26  CAU  CAV  108.44  3.000
 5D2  H27  CAU  CAS  110.16  3.000
 5D2  H26  CAU  CAS  110.79  3.000
 5D2  CAV  CAU  CAS  110.76  3.000
 5D2  H29  CAV  H28  106.72  3.000
 5D2  H29  CAV  NAW  110.56  3.000
 5D2  H28  CAV  NAW  109.43  3.000
 5D2  H29  CAV  CAU  108.97  3.000
 5D2  H28  CAV  CAU  109.84  3.000
 5D2  NAW  CAV  CAU  111.22  3.000
 5D2  CAZ  NAW  CAV  120.54  3.000
 5D2  CAV  NAW  CAX  113.54  3.000
 5D2  CAZ  NAW  CAX  118.63  3.000
 5D2  CBA  CAZ  NBE  122.17  3.000
 5D2  CBA  CAZ  NAW  120.04  3.000
 5D2  NBE  CAZ  NAW  117.73  3.000
 5D2  NBD  NBE  CAZ  115.56  3.000
 5D2  CBC  NBD  CBH  105.78  3.000
 5D2  CBC  NBD  NBE  127.54  3.000
 5D2  CBH  NBD  NBE  126.67  3.000
 5D2  NBG  CBH  CBI  127.80  3.000
 5D2  NBG  CBH  NBD  108.31  3.000
 5D2  CBI  CBH  NBD  123.89  3.000
 5D2  H32  CBI  H31  108.60  3.000
 5D2  H32  CBI  H30  107.49  3.000
 5D2  H31  CBI  H30  108.54  3.000
 5D2  H32  CBI  CBH  111.27  3.000
 5D2  H31  CBI  CBH  109.66  3.000
 5D2  H30  CBI  CBH  111.20  3.000
 5D2  NBF  NBG  CBH  109.45  3.000
 5D2  CBC  NBF  NBG  106.95  3.000
 5D2  CBB  CBC  NBF  133.65  3.000
 5D2  CBB  CBC  NBD  116.83  3.000
 5D2  NBF  CBC  NBD  109.51  3.000
 5D2  H33  CBB  CBA  122.11  3.000
 5D2  H33  CBB  CBC  120.28  3.000
 5D2  CBA  CBB  CBC  117.60  3.000
 5D2  H34  CBA  CBB  119.48  3.000
 5D2  H34  CBA  CAZ  120.23  3.000
 5D2  CBB  CBA  CAZ  120.25  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
 5D2  CONST_01  CAE  CAD  CAC  CAB     0.00   0.0  0
 5D2  CONST_02  CAE  CAF  CAA  CAB     0.00   0.0  0
 5D2  CONST_03  CAD  CAE  CAF  CAA     0.00   0.0  0
 5D2  CONST_04  CAD  CAC  CAB  CAA     0.00   0.0  0
 5D2  CONST_05  CAC  CAD  CAE  CAF     0.00   0.0  0
 5D2  CONST_06  CAC  CAB  CAA  CAF     0.00   0.0  0
 5D2  CONST_07  CBH  NBD  NBE  CAZ   180.00   0.0  0
 5D2  CONST_08  CBC  NBD  NBE  CAZ     0.00   0.0  0
 5D2  CONST_09  CBC  CBB  CBA  CAZ     0.00   0.0  0
 5D2  CONST_10  NBG  CBH  NBD  NBE   180.00   0.0  0
 5D2  CONST_11  NBF  CBC  NBD  NBE   180.00   0.0  0
 5D2  CONST_12  CBB  CBC  NBD  NBE     0.00   0.0  0
 5D2  CONST_13  CBB  CBA  CAZ  NBE     0.00   0.0  0
 5D2  CONST_14  NBF  NBG  CBH  NBD     0.00   0.0  0
 5D2  CONST_15  NBG  NBF  CBC  NBD     0.00   0.0  0
 5D2  CONST_16  CBA  CBB  CBC  NBD     0.00   0.0  0
 5D2  CONST_17  CBA  CAZ  NBE  NBD     0.00   0.0  0
 5D2  CONST_18  CBC  NBF  NBG  CBH     0.00   0.0  0
 5D2  CONST_19  NBF  CBC  NBD  CBH     0.00   0.0  0
 5D2  CONST_20  CBB  CBC  NBD  CBH   180.00   0.0  0
 5D2  CONST_21  CBC  NBD  CBH  NBG     0.00   0.0  0
 5D2  CONST_22  CBB  CBC  NBF  NBG   180.00   0.0  0
 5D2  CONST_23  CBA  CBB  CBC  NBF   180.00   0.0  0
 5D2  CONST_24  NAH  CAC  CAB  CAA   180.00   0.0  0
 5D2  CONST_25  NAH  CAC  CAD  CAE   180.00   0.0  0
 5D2  CONST_26  NBD  NBE  CAZ  NAW   180.00   0.0  0
 5D2  CONST_27  CBB  CBA  CAZ  NAW   180.00   0.0  0
 5D2  CONST_28  CAE  CAF  CAA  CL    180.00   0.0  0
 5D2  CONST_29  CAC  CAB  CAA  CL    180.00   0.0  0
 5D2  CONST_30  CBI  CBH  NBD  NBE     0.00   0.0  0
 5D2  CONST_31  NBF  NBG  CBH  CBI   180.00   0.0  0
 5D2  CONST_32  CBC  NBD  CBH  CBI   180.00   0.0  0
 5D2  CONST_33  H4   CAD  CAC  CAB   180.00   0.0  0
 5D2  CONST_34  H2   CAF  CAA  CAB   180.00   0.0  0
 5D2  CONST_35  H3   CAE  CAF  CAA   180.00   0.0  0
 5D2  CONST_36  H1   CAB  CAA  CAF   180.00   0.0  0
 5D2  CONST_37  H34  CBA  CAZ  NAW     0.00   0.0  0
 5D2  CONST_38  H33  CBB  CBA  CAZ   180.00   0.0  0
 5D2  CONST_39  CAS  CAR  NAQ  CAP   180.00   0.0  0
 5D2  CONST_40  H20  NAQ  CAR  CAS     0.00   0.0  0
 5D2  CONST_41  OAT  CAR  NAQ  CAP     0.00   0.0  0
 5D2  Var_01    CAM  NAH  CAC  CAB  -142.21  30.0  2
 5D2  Var_02    CAL  CAM  NAH  CAC  -163.46  30.0  1
 5D2  Var_03    CAJ  CAI  NAH  CAC   164.58  30.0  1
 5D2  Var_04    NAK  CAL  CAM  NAH   -57.08  30.0  1
 5D2  Var_05    NAK  CAJ  CAI  NAH    55.43  30.0  1
 5D2  Var_06    CAJ  NAK  CAL  CAM    60.15  30.0  1
 5D2  Var_07    CAI  CAJ  NAK  CAL   -59.52  30.0  1
 5D2  Var_08    NAW  CAX  CAY  CAS    54.84  30.0  1
 5D2  Var_09    NAW  CAV  CAU  CAS   -56.02  30.0  1
 5D2  Var_10    CAZ  NAW  CAX  CAY   153.63  30.0  1
 5D2  Var_11    NBE  CAZ  NAW  CAX     3.68  30.0  2
 5D2  Var_12    CAU  CAV  NAW  CAX    56.89  30.0  1
 5D2  Var_13    CAO  CAN  NAK  CAL   164.64  30.0  1
 5D2  Var_14    H30  CBI  CBH  NBD    63.18  30.0  2
 5D2  Var_15    CAP  CAO  CAN  NAK  -170.49  30.0  1
 5D2  Var_16    NAQ  CAP  CAO  CAN   179.48  30.0  2
 5D2  Var_17    CAR  NAQ  CAP  CAO    97.63  30.0  2

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
 5D2  chir_01  CAS  CAY  CAU  CAR  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
 5D2  plan-1  CAB  0.020
 5D2  plan-1  CAA  0.020
 5D2  plan-1  CL   0.020
 5D2  plan-1  CAF  0.020
 5D2  plan-1  CAE  0.020
 5D2  plan-1  CAD  0.020
 5D2  plan-1  CAC  0.020
 5D2  plan-1  NAH  0.020
 5D2  plan-1  H1   0.020
 5D2  plan-1  H2   0.020
 5D2  plan-1  H3   0.020
 5D2  plan-1  H4   0.020
 5D2  plan-2  CAP  0.020
 5D2  plan-2  NAQ  0.020
 5D2  plan-2  CAR  0.020
 5D2  plan-2  OAT  0.020
 5D2  plan-2  CAS  0.020
 5D2  plan-2  H20  0.020
 5D2  plan-3  NAW  0.020
 5D2  plan-3  CAZ  0.020
 5D2  plan-3  NBE  0.020
 5D2  plan-3  NBD  0.020
 5D2  plan-3  CBH  0.020
 5D2  plan-3  CBI  0.020
 5D2  plan-3  NBG  0.020
 5D2  plan-3  NBF  0.020
 5D2  plan-3  CBC  0.020
 5D2  plan-3  CBB  0.020
 5D2  plan-3  CBA  0.020
 5D2  plan-3  H33  0.020
 5D2  plan-3  H34  0.020

