# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 21:35:21 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(=O)N1CCN(CC1)c2nc(nc(n2)c3cnc(N)nc3C(F)F)N4CCOCC4)C(=O)C5CCN(CC5)C(=O)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
 2IX  2IX  "N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide"  ligand  82  45  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2IX
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
 2IX  C10   C  CR6   0  -0.115  -17.1051   8.3396  26.8765
 2IX  N12   N  N     0  -0.541  -18.9454   9.4281  27.9573
 2IX  C13   C  CR6   0   0.668  -19.3622  10.3802  28.8090
 2IX  C15   C  CH2   0  -0.322  -21.2479  11.4505  29.9559
 2IX  C21   C  CH3   0  -0.542  -27.0192   8.6495  31.8533
 2IX  C22   C  C     0   0.600  -27.1230  10.1315  29.8791
 2IX  C24   C  C     0  -0.422  -29.5310   9.4913  29.6417
 2IX  C28   C  C1    0  -0.327  -32.3904  12.8595  28.1158
 2IX  C02   C  CR6   0   0.566  -16.0140   6.6134  25.1211
 2IX  C04   C  CR6   0   0.168  -17.7636   7.1810  26.4564
 2IX  C05   C  CH1   0   0.516  -19.1380   6.7755  26.9460
 2IX  C09   C  CR16  0  -0.002  -15.8236   8.5015  26.3365
 2IX  C11   C  CR6   0   0.382  -17.6344   9.3568  27.7982
 2IX  C16   C  CH2   0  -0.312  -21.9060  10.7096  31.1121
 2IX  C18   C  C     0   0.557  -24.1894   9.8770  30.8988
 2IX  C19   C  CH2   0  -0.463  -25.1412   8.8624  30.2613
 2IX  C23   C  CR16  0  -0.428  -28.5463  10.4933  30.2615
 2IX  C25   C  C     0  -0.310  -30.9688   9.8682  29.9740
 2IX  C29   C  C2    0  -0.481  -31.4606  13.4536  27.3783
 2IX  C31   C  C     0  -0.318  -30.3605  12.2076  30.1496
 2IX  C32   C  C     0  -0.407  -28.9066  11.9080  29.8148
 2IX  C35   C  CH2   0  -0.322  -22.3091   8.8114  29.6617
 2IX  C36   C  CH2   0  -0.322  -21.6597   9.5584  28.5023
 2IX  C38   C  CR6   0   0.664  -17.2515  11.0755  29.1944
 2IX  C40   C  CH2   0  -0.332  -16.8186  12.9298  30.7460
 2IX  C41   C  CH2   0  -0.181  -16.2496  14.2736  30.3237
 2IX  C43   C  CH2   0  -0.181  -14.4632  13.2552  29.2314
 2IX  C44   C  CH2   0  -0.329  -14.9589  11.8684  29.6073
 2IX  F06   F  F     0  -0.334  -19.2432   5.4249  26.9390
 2IX  F07   F  F     0  -0.348  -20.0619   7.2442  26.0589
 2IX  N01   N  NH2   0  -0.811  -15.4917   5.7686  24.2311
 2IX  N03   N  N     0  -0.469  -17.2313   6.3361  25.5987
 2IX  N08   N  N     0  -0.440  -15.2746   7.6755  25.4779
 2IX  N14   N  NT    0  -0.500  -20.6877  10.5053  29.0097
 2IX  N17   N  NT    0  -0.463  -22.8773   9.7552  30.6066
 2IX  N20   N  NT    0  -0.447  -26.5118   9.1509  30.5889
 2IX  N26   N  NR6   0  -0.440  -31.2444  11.2277  29.5427
 2IX  N37   N  N     0  -0.543  -18.5515  11.2201  29.4436
 2IX  N39   N  NT    0  -0.506  -16.3951  11.9096  29.8061
 2IX  N45   N  N     0  -0.524  -16.7405  10.1395  28.3799
 2IX  O30   O  O     0  -0.498  -33.0732  10.6436  28.3423
 2IX  O33   O  O     0  -0.488  -26.5697  10.6675  28.9287
 2IX  O34   O  O     0  -0.482  -24.6216  10.7339  31.6528
 2IX  O42   O  O2    0  -0.478  -14.8481  14.2221  30.1822
 2IX  H151  H  HCH2  0   0.285  -20.4690  12.1085  30.3274
 2IX  H152  H  HCH2  0   0.252  -21.9948  12.0622  29.4406
 2IX  H212  H  HCH3  0   0.255  -28.0639   8.3559  31.7808
 2IX  H213  H  HCH3  0   0.259  -26.4596   7.7577  32.1261
 2IX  H211  H  HCH3  0   0.245  -26.9128   9.3744  32.6616
 2IX  H242  H  H     0   0.242  -29.4014   9.4763  28.5558
 2IX  H241  H  H     0   0.252  -29.3451   8.4767  29.9999
 2IX  H281  H  H     0   0.278  -33.3778  13.2989  28.2079
 2IX  H051  H  HCH1  0   0.210  -19.3807   7.1395  27.9397
 2IX  H091  H  HCR6  0   0.282  -15.2333   9.3627  26.6271
 2IX  H161  H  HCH2  0   0.272  -22.3965  11.4143  31.7779
 2IX  H162  H  HCH2  0   0.251  -21.1441  10.1743  31.6876
 2IX  H192  H  HCH2  0   0.297  -24.8972   7.8577  30.6138
 2IX  H191  H  HCH2  0   0.290  -25.0209   8.8523  29.1785
 2IX  H231  H  HCR6  0   0.266  -28.6602  10.4511  31.3498
 2IX  H252  H  H     0   0.268  -31.6632   9.1854  29.4927
 2IX  H251  H  H     0   0.242  -31.1294   9.7952  31.0552
 2IX  H292  H  H     0   0.257  -31.6606  14.3907  26.8762
 2IX  H291  H  H     0   0.258  -30.4756  13.0267  27.2332
 2IX  H311  H  H     0   0.272  -30.6313  13.2095  29.8318
 2IX  H312  H  H     0   0.245  -30.5016  12.1646  31.2356
 2IX  H321  H  H     0   0.246  -28.2698  12.6406  30.3147
 2IX  H322  H  H     0   0.235  -28.7516  12.0197  28.7400
 2IX  H352  H  HCH2  0   0.282  -23.0616   8.1294  29.2765
 2IX  H351  H  HCH2  0   0.258  -21.5558   8.2045  30.1737
 2IX  H362  H  HCH2  0   0.287  -21.1847   8.8615  27.8205
 2IX  H361  H  HCH2  0   0.253  -22.4290  10.1035  27.9460
 2IX  H401  H  HCH2  0   0.281  -17.9031  12.9777  30.7816
 2IX  H402  H  HCH2  0   0.243  -16.4588  12.6683  31.7473
 2IX  H411  H  HCH2  0   0.242  -16.4753  15.0264  31.0804
 2IX  H412  H  HCH2  0   0.207  -16.7227  14.5850  29.3818
 2IX  H431  H  HCH2  0   0.242  -13.3733  13.2581  29.1843
 2IX  H432  H  HCH2  0   0.207  -14.8478  13.5169  28.2355
 2IX  H441  H  HCH2  0   0.279  -14.7101  11.1584  28.8237
 2IX  H442  H  HCH2  0   0.242  -14.4751  11.5355  30.5322
 2IX  H012  H  HNH2  0   0.407  -14.5794   5.9356  23.8443
 2IX  H011  H  HNH2  0   0.407  -16.0040   4.9576  23.9317
 2IX  C27   C  C     0   0.509  -32.2564  11.4886  28.6917

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
 2IX  N01  C02   single    1.334  0.020  1.334
 2IX  N08  C02   aromatic  1.342  0.020  1.342
 2IX  N08  C09   aromatic  1.312  0.020  1.312
 2IX  C02  N03   aromatic  1.337  0.020  1.337
 2IX  C09  C10   aromatic  1.400  0.020  1.400
 2IX  N03  C04   aromatic  1.316  0.020  1.316
 2IX  C10  C04   aromatic  1.397  0.020  1.397
 2IX  C10  C11   single    1.471  0.020  1.471
 2IX  C04  C05   single    1.514  0.020  1.514
 2IX  F07  C05   single    1.364  0.020  1.364
 2IX  C11  N12   aromatic  1.323  0.020  1.323
 2IX  C11  N45   aromatic  1.323  0.020  1.323
 2IX  C05  F06   single    1.355  0.020  1.355
 2IX  N12  C13   aromatic  1.344  0.020  1.344
 2IX  C29  C28   double    1.327  0.020  1.327
 2IX  N45  C38   aromatic  1.342  0.020  1.342
 2IX  C36  C35   single    1.524  0.020  1.524
 2IX  C36  N14   single    1.449  0.020  1.449
 2IX  O33  C22   double    1.223  0.020  1.223
 2IX  O30  C27   double    1.226  0.020  1.226
 2IX  C28  C27   single    1.493  0.020  1.493
 2IX  C13  N14   single    1.346  0.020  1.346
 2IX  C13  N37   aromatic  1.329  0.020  1.329
 2IX  C35  N17   single    1.451  0.020  1.451
 2IX  C44  C43   single    1.520  0.020  1.520
 2IX  C44  N39   single    1.450  0.020  1.450
 2IX  C27  N26   single    1.348  0.020  1.348
 2IX  C38  N37   aromatic  1.332  0.020  1.332
 2IX  C38  N39   single    1.343  0.020  1.343
 2IX  C19  N20   single    1.438  0.020  1.438
 2IX  C19  C18   single    1.530  0.020  1.530
 2IX  N14  C15   single    1.450  0.020  1.450
 2IX  C43  O42   single    1.410  0.020  1.410
 2IX  C22  N20   single    1.356  0.020  1.356
 2IX  C22  C23   single    1.518  0.020  1.518
 2IX  N39  C40   single    1.450  0.020  1.450
 2IX  C24  C23   single    1.536  0.020  1.536
 2IX  C24  C25   single    1.523  0.020  1.523
 2IX  N26  C25   single    1.453  0.020  1.453
 2IX  N26  C31   single    1.453  0.020  1.453
 2IX  N20  C21   single    1.452  0.020  1.452
 2IX  N17  C18   single    1.350  0.020  1.350
 2IX  N17  C16   single    1.453  0.020  1.453
 2IX  C32  C23   single    1.527  0.020  1.527
 2IX  C32  C31   single    1.522  0.020  1.522
 2IX  C18  O34   double    1.220  0.020  1.220
 2IX  C15  C16   single    1.523  0.020  1.523
 2IX  O42  C41   single    1.410  0.020  1.410
 2IX  C40  C41   single    1.519  0.020  1.519
 2IX  C15  H151  single    0.970  0.020  1.090
 2IX  C15  H152  single    0.970  0.020  1.090
 2IX  C21  H212  single    0.970  0.020  1.090
 2IX  C21  H213  single    0.970  0.020  1.090
 2IX  C21  H211  single    0.970  0.020  1.090
 2IX  C24  H242  single    0.970  0.020  1.090
 2IX  C24  H241  single    0.970  0.020  1.090
 2IX  C28  H281  single    0.930  0.020  1.080
 2IX  C05  H051  single    0.970  0.020  1.090
 2IX  C09  H091  single    0.930  0.020  1.080
 2IX  C16  H161  single    0.970  0.020  1.090
 2IX  C16  H162  single    0.970  0.020  1.090
 2IX  C19  H192  single    0.970  0.020  1.090
 2IX  C19  H191  single    0.970  0.020  1.090
 2IX  C23  H231  single    0.970  0.020  1.090
 2IX  C25  H252  single    0.970  0.020  1.090
 2IX  C25  H251  single    0.970  0.020  1.090
 2IX  C29  H292  single    0.930  0.020  1.080
 2IX  C29  H291  single    0.930  0.020  1.080
 2IX  C31  H311  single    0.970  0.020  1.090
 2IX  C31  H312  single    0.970  0.020  1.090
 2IX  C32  H321  single    0.970  0.020  1.090
 2IX  C32  H322  single    0.970  0.020  1.090
 2IX  C35  H352  single    0.970  0.020  1.090
 2IX  C35  H351  single    0.970  0.020  1.090
 2IX  C36  H362  single    0.970  0.020  1.090
 2IX  C36  H361  single    0.970  0.020  1.090
 2IX  C40  H401  single    0.970  0.020  1.090
 2IX  C40  H402  single    0.970  0.020  1.090
 2IX  C41  H411  single    0.970  0.020  1.090
 2IX  C41  H412  single    0.970  0.020  1.090
 2IX  C43  H431  single    0.970  0.020  1.090
 2IX  C43  H432  single    0.970  0.020  1.090
 2IX  C44  H441  single    0.970  0.020  1.090
 2IX  C44  H442  single    0.970  0.020  1.090
 2IX  N01  H012  single    0.860  0.020  1.020
 2IX  N01  H011  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
 2IX  C11   C10  C09   119.40  3.000
 2IX  C11   C10  C04   126.31  3.000
 2IX  C09   C10  C04   114.29  3.000
 2IX  C11   N12  C13   114.96  3.000
 2IX  N37   C13  N14   118.08  3.000
 2IX  N37   C13  N12   124.15  3.000
 2IX  N14   C13  N12   117.75  3.000
 2IX  H152  C15  H151  108.19  3.000
 2IX  H152  C15  N14   108.71  3.000
 2IX  H151  C15  N14   109.96  3.000
 2IX  H152  C15  C16   109.55  3.000
 2IX  H151  C15  C16   110.20  3.000
 2IX  N14   C15  C16   110.20  3.000
 2IX  H211  C21  H213  107.99  3.000
 2IX  H211  C21  H212  108.82  3.000
 2IX  H213  C21  H212  106.83  3.000
 2IX  H211  C21  N20   112.44  3.000
 2IX  H213  C21  N20   108.77  3.000
 2IX  H212  C21  N20   111.78  3.000
 2IX  O33   C22  N20   121.31  3.000
 2IX  N20   C22  C23   117.60  3.000
 2IX  O33   C22  C23   121.03  3.000
 2IX  H241  C24  H242  107.03  3.000
 2IX  H241  C24  C25   108.61  3.000
 2IX  H242  C24  C25   109.38  3.000
 2IX  H241  C24  C23   111.39  3.000
 2IX  H242  C24  C23   109.49  3.000
 2IX  C25   C24  C23   110.84  3.000
 2IX  H281  C28  C29   120.24  3.000
 2IX  H281  C28  C27   114.90  3.000
 2IX  C29   C28  C27   124.23  3.000
 2IX  N08   C02  N03   124.80  3.000
 2IX  N03   C02  N01   117.63  3.000
 2IX  N08   C02  N01   117.57  3.000
 2IX  N03   C04  C05   113.94  3.000
 2IX  C05   C04  C10   123.54  3.000
 2IX  N03   C04  C10   122.52  3.000
 2IX  H051  C05  F07   109.18  3.000
 2IX  H051  C05  F06   108.76  3.000
 2IX  F07   C05  F06   106.66  3.000
 2IX  H051  C05  C04   114.15  3.000
 2IX  F06   C05  C04   109.62  3.000
 2IX  F07   C05  C04   108.21  3.000
 2IX  H091  C09  N08   116.61  3.000
 2IX  H091  C09  C10   119.14  3.000
 2IX  N08   C09  C10   124.24  3.000
 2IX  N45   C11  N12   125.80  3.000
 2IX  N45   C11  C10   116.20  3.000
 2IX  N12   C11  C10   117.99  3.000
 2IX  H162  C16  H161  108.02  3.000
 2IX  H162  C16  N17   109.09  3.000
 2IX  H161  C16  N17   109.73  3.000
 2IX  H162  C16  C15   109.65  3.000
 2IX  H161  C16  C15   110.17  3.000
 2IX  N17   C16  C15   110.14  3.000
 2IX  O34   C18  N17   122.77  3.000
 2IX  O34   C18  C19   120.17  3.000
 2IX  N17   C18  C19   117.04  3.000
 2IX  H191  C19  H192  106.71  3.000
 2IX  H191  C19  N20   109.48  3.000
 2IX  H192  C19  N20   108.90  3.000
 2IX  H191  C19  C18   110.57  3.000
 2IX  H192  C19  C18   109.66  3.000
 2IX  N20   C19  C18   111.39  3.000
 2IX  H231  C23  C32   107.57  3.000
 2IX  H231  C23  C24   108.02  3.000
 2IX  C32   C23  C24   109.58  3.000
 2IX  H231  C23  C22   109.81  3.000
 2IX  C32   C23  C22   111.63  3.000
 2IX  C24   C23  C22   110.13  3.000
 2IX  H251  C25  H252  107.56  3.000
 2IX  H251  C25  N26   109.12  3.000
 2IX  H252  C25  N26   109.60  3.000
 2IX  H251  C25  C24   109.71  3.000
 2IX  H252  C25  C24   110.56  3.000
 2IX  N26   C25  C24   110.24  3.000
 2IX  H291  C29  H292  116.57  3.000
 2IX  H291  C29  C28   122.34  3.000
 2IX  H292  C29  C28   121.08  3.000
 2IX  H312  C31  H311  107.11  3.000
 2IX  H312  C31  N26   108.01  3.000
 2IX  H311  C31  N26   110.40  3.000
 2IX  H312  C31  C32   109.47  3.000
 2IX  H311  C31  C32   110.84  3.000
 2IX  N26   C31  C32   110.89  3.000
 2IX  H322  C32  H321  107.41  3.000
 2IX  H322  C32  C31   109.40  3.000
 2IX  H321  C32  C31   108.93  3.000
 2IX  H322  C32  C23   110.45  3.000
 2IX  H321  C32  C23   110.49  3.000
 2IX  C31   C32  C23   110.10  3.000
 2IX  H351  C35  H352  107.13  3.000
 2IX  H351  C35  N17   108.99  3.000
 2IX  H352  C35  N17   111.59  3.000
 2IX  H351  C35  C36   109.53  3.000
 2IX  H352  C35  C36   109.45  3.000
 2IX  N17   C35  C36   110.07  3.000
 2IX  H361  C36  H362  107.96  3.000
 2IX  H361  C36  N14   108.91  3.000
 2IX  H362  C36  N14   110.26  3.000
 2IX  H361  C36  C35   109.33  3.000
 2IX  H362  C36  C35   110.47  3.000
 2IX  N14   C36  C35   109.86  3.000
 2IX  N45   C38  N39   117.84  3.000
 2IX  N39   C38  N37   118.03  3.000
 2IX  N45   C38  N37   124.13  3.000
 2IX  H402  C40  H401  107.96  3.000
 2IX  H402  C40  N39   109.18  3.000
 2IX  H401  C40  N39   110.10  3.000
 2IX  H402  C40  C41   110.01  3.000
 2IX  H401  C40  C41   110.13  3.000
 2IX  N39   C40  C41   109.43  3.000
 2IX  H412  C41  H411  108.05  3.000
 2IX  H412  C41  O42   110.63  3.000
 2IX  H411  C41  O42   107.49  3.000
 2IX  H412  C41  C40   109.13  3.000
 2IX  H411  C41  C40   109.88  3.000
 2IX  O42   C41  C40   111.59  3.000
 2IX  H432  C43  H431  108.04  3.000
 2IX  H432  C43  O42   110.63  3.000
 2IX  H431  C43  O42   107.46  3.000
 2IX  H432  C43  C44   109.10  3.000
 2IX  H431  C43  C44   109.81  3.000
 2IX  O42   C43  C44   111.72  3.000
 2IX  H442  C44  H441  108.01  3.000
 2IX  H442  C44  N39   109.28  3.000
 2IX  H441  C44  N39   110.14  3.000
 2IX  H442  C44  C43   109.99  3.000
 2IX  H441  C44  C43   110.08  3.000
 2IX  N39   C44  C43   109.32  3.000
 2IX  H011  N01  H012  118.83  3.000
 2IX  H011  N01  C02   120.69  3.000
 2IX  H012  N01  C02   120.48  3.000
 2IX  C04   N03  C02   117.90  3.000
 2IX  C09   N08  C02   116.21  3.000
 2IX  C36   N14  C15   113.29  3.000
 2IX  C15   N14  C13   122.56  3.000
 2IX  C36   N14  C13   123.20  3.000
 2IX  C35   N17  C18   125.46  3.000
 2IX  C18   N17  C16   121.03  3.000
 2IX  C35   N17  C16   113.08  3.000
 2IX  C19   N20  C22   117.08  3.000
 2IX  C22   N20  C21   123.24  3.000
 2IX  C19   N20  C21   117.52  3.000
 2IX  C31   N26  C27   126.17  3.000
 2IX  C31   N26  C25   113.07  3.000
 2IX  C27   N26  C25   120.74  3.000
 2IX  C38   N37  C13   115.96  3.000
 2IX  C44   N39  C40   113.45  3.000
 2IX  C40   N39  C38   123.09  3.000
 2IX  C44   N39  C38   123.46  3.000
 2IX  C38   N45  C11   114.98  3.000
 2IX  C43   O42  C41   111.36  3.000
 2IX  O30   C27  N26   123.15  3.000
 2IX  N26   C27  C28   119.26  3.000
 2IX  O30   C27  C28   117.59  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
 2IX  CONST_01  C02   N08  C09  C10      0.00   0.0  0
 2IX  CONST_02  C02   N03  C04  C10      0.00   0.0  0
 2IX  CONST_03  C13   N12  C11  C10    180.00   0.0  0
 2IX  CONST_04  C38   N45  C11  C10    180.00   0.0  0
 2IX  CONST_07  C38   N45  C11  N12      0.00   0.0  0
 2IX  CONST_08  C38   N37  C13  N12      0.00   0.0  0
 2IX  CONST_09  N45   C11  N12  C13      0.00   0.0  0
 2IX  CONST_10  N45   C38  N37  C13      0.00   0.0  0
 2IX  CONST_11  N08   C02  N03  C04      0.00   0.0  0
 2IX  CONST_12  N08   C09  C10  C04      0.00   0.0  0
 2IX  CONST_14  N03   C02  N08  C09      0.00   0.0  0
 2IX  CONST_15  N03   C04  C10  C09      0.00   0.0  0
 2IX  CONST_17  N08   C09  C10  C11    180.00   0.0  0
 2IX  CONST_18  N03   C04  C10  C11    180.00   0.0  0
 2IX  CONST_19  N37   C13  N12  C11      0.00   0.0  0
 2IX  CONST_20  N37   C38  N45  C11      0.00   0.0  0
 2IX  CONST_21  N39   C38  N37  C13    180.00   0.0  0
 2IX  CONST_22  N14   C13  N12  C11    180.00   0.0  0
 2IX  CONST_23  N39   C38  N45  C11    180.00   0.0  0
 2IX  CONST_24  N14   C13  N37  C38    180.00   0.0  0
 2IX  CONST_25  C05   C04  N03  C02    180.00   0.0  0
 2IX  CONST_26  N01   C02  N03  C04    180.00   0.0  0
 2IX  CONST_27  C09   C10  C04  C05    180.00   0.0  0
 2IX  CONST_28  C11   C10  C04  C05      0.00   0.0  0
 2IX  CONST_29  N01   C02  N08  C09    180.00   0.0  0
 2IX  CONST_30  H091  C09  N08  C02    180.00   0.0  0
 2IX  CONST_31  H091  C09  C10  C04    180.00   0.0  0
 2IX  CONST_32  H091  C09  C10  C11      0.00   0.0  0
 2IX  CONST_33  C25   N26  C27  C28    180.00   0.0  0
 2IX  CONST_34  C31   N26  C27  C28      0.00   0.0  0
 2IX  CONST_35  C19   C18  N17  C16    180.00   0.0  0
 2IX  CONST_36  O34   C18  N17  C16      0.00   0.0  0
 2IX  CONST_37  C35   N17  C18  C19      0.00   0.0  0
 2IX  CONST_38  O30   C27  N26  C25      0.00   0.0  0
 2IX  CONST_39  O30   C27  N26  C31    180.00   0.0  0
 2IX  CONST_40  O34   C18  N17  C35    180.00   0.0  0
 2IX  CONST_41  H012  N01  C02  N03    180.00   0.0  0
 2IX  CONST_42  H011  N01  C02  N03      0.00   0.0  0
 2IX  CONST_43  H012  N01  C02  N08      0.00   0.0  0
 2IX  CONST_44  H011  N01  C02  N08    180.00   0.0  0
 2IX  CONST_45  C23   C22  N20  C21      0.00   0.0  0
 2IX  CONST_46  C23   C22  N20  C19    180.00   0.0  0
 2IX  CONST_47  O33   C22  N20  C21    180.00   0.0  0
 2IX  CONST_48  O33   C22  N20  C19      0.00   0.0  0
 2IX  Var_01    C36   N14  C13  N12      8.70  30.0  2
 2IX  Var_02    C15   N14  C13  N12    176.79  30.0  2
 2IX  Var_03    C35   C36  N14  C13    112.50  30.0  1
 2IX  Var_04    C16   C15  N14  C13   -112.88  30.0  1
 2IX  Var_05    C35   C36  N14  C15    -56.59  30.0  1
 2IX  Var_06    N37   C13  N14  C15     -4.48  30.0  2
 2IX  Var_07    C35   N17  C16  C15     56.06  30.0  1
 2IX  Var_08    C31   N26  C25  C24    -58.43  30.0  1
 2IX  Var_09    C36   C35  N17  C16    -56.51  30.0  1
 2IX  Var_10    C36   N14  C15  C16     56.28  30.0  1
 2IX  Var_11    N26   C25  C24  C23     55.85  30.0  1
 2IX  Var_12    N26   C31  C32  C23    -56.69  30.0  1
 2IX  Var_13    C32   C31  N26  C25     59.21  30.0  1
 2IX  Var_14    N37   C13  N14  C36   -172.57  30.0  2
 2IX  Var_15    C43   C44  N39  C38    127.54  30.0  1
 2IX  Var_16    C41   C40  N39  C38   -127.41  30.0  1
 2IX  Var_17    C43   C44  N39  C40    -53.25  30.0  1
 2IX  Var_18    N45   C38  N39  C40   -177.68  30.0  2
 2IX  Var_19    N37   C38  N39  C40      1.68  30.0  2
 2IX  Var_20    C43   O42  C41  C40     58.61  30.0  1
 2IX  Var_21    C44   C43  O42  C41    -58.62  30.0  1
 2IX  Var_22    C44   N39  C40  C41     53.37  30.0  1
 2IX  Var_23    N45   C38  N39  C44      1.46  30.0  2
 2IX  Var_24    N37   C38  N39  C44   -179.19  30.0  2
 2IX  Var_25    N17   C35  C36  N14     54.98  30.0  1
 2IX  Var_26    N17   C16  C15  N14    -54.15  30.0  1
 2IX  Var_27    O42   C43  C44  N39     54.85  30.0  1
 2IX  Var_28    O42   C41  C40  N39    -54.96  30.0  1
 2IX  Var_29    C18   N17  C16  C15   -116.82  30.0  1
 2IX  Var_30    C27   N26  C25  C24    123.25  30.0  1
 2IX  Var_31    C36   C35  N17  C18    116.00  30.0  1
 2IX  Var_32    C32   C31  N26  C27   -122.58  30.0  1
 2IX  Var_33    H362  C36  N14  C13     -9.49  30.0  1
 2IX  Var_34    H361  C36  N14  C13   -127.78  30.0  1
 2IX  Var_35    H151  C15  N14  C13      8.79  30.0  1
 2IX  Var_36    H152  C15  N14  C13    127.05  30.0  1
 2IX  Var_37    H362  C36  N14  C15   -178.57  30.0  1
 2IX  Var_38    H361  C36  N14  C15     63.14  30.0  1
 2IX  Var_39    H352  C35  N17  C16   -178.25  30.0  1
 2IX  Var_40    H351  C35  N17  C16     63.63  30.0  1
 2IX  Var_41    H252  C25  C24  C23    177.19  30.0  1
 2IX  Var_42    H251  C25  C24  C23    -64.35  30.0  1
 2IX  Var_43    H311  C31  C32  C23   -179.68  30.0  1
 2IX  Var_44    H312  C31  C32  C23     62.38  30.0  1
 2IX  Var_45    H311  C31  N26  C25   -177.54  30.0  1
 2IX  Var_46    H312  C31  N26  C25    -60.74  30.0  1
 2IX  Var_47    H252  C25  N26  C31    179.66  30.0  1
 2IX  Var_48    H251  C25  N26  C31     62.11  30.0  1
 2IX  Var_49    H161  C16  N17  C35    177.51  30.0  1
 2IX  Var_50    H162  C16  N17  C35    -64.34  30.0  1
 2IX  Var_51    H151  C15  N14  C36    177.95  30.0  1
 2IX  Var_52    H152  C15  N14  C36    -63.78  30.0  1
 2IX  Var_53    H441  C44  N39  C38      6.47  30.0  1
 2IX  Var_54    H442  C44  N39  C38   -112.03  30.0  1
 2IX  Var_55    H401  C40  N39  C38     -6.23  30.0  1
 2IX  Var_56    H402  C40  N39  C38    112.13  30.0  1
 2IX  Var_57    H441  C44  N39  C40   -174.32  30.0  1
 2IX  Var_58    H442  C44  N39  C40     67.18  30.0  1
 2IX  Var_59    H431  C43  O42  C41   -179.14  30.0  1
 2IX  Var_60    H432  C43  O42  C41     63.13  30.0  1
 2IX  Var_61    H411  C41  O42  C43    179.16  30.0  1
 2IX  Var_62    H412  C41  O42  C43    -63.09  30.0  1
 2IX  Var_63    H401  C40  N39  C44    174.55  30.0  1
 2IX  Var_64    H402  C40  N39  C44    -67.09  30.0  1
 2IX  Var_65    H352  C35  C36  N14    177.98  30.0  1
 2IX  Var_66    H351  C35  C36  N14    -64.84  30.0  1
 2IX  Var_67    H161  C16  C15  N14   -175.34  30.0  1
 2IX  Var_68    H162  C16  C15  N14     65.91  30.0  1
 2IX  Var_69    H362  C36  C35  N17    176.84  30.0  1
 2IX  Var_70    H361  C36  C35  N17    -64.49  30.0  1
 2IX  Var_71    H151  C15  C16  N17   -175.68  30.0  1
 2IX  Var_72    H152  C15  C16  N17     65.40  30.0  1
 2IX  Var_73    H242  C24  C25  N26    -64.98  30.0  1
 2IX  Var_74    H241  C24  C25  N26    178.53  30.0  1
 2IX  Var_75    H321  C32  C31  N26   -178.00  30.0  1
 2IX  Var_76    H322  C32  C31  N26     64.86  30.0  1
 2IX  Var_77    H431  C43  C44  N39    173.98  30.0  1
 2IX  Var_78    H432  C43  C44  N39    -67.78  30.0  1
 2IX  Var_79    H411  C41  C40  N39   -174.09  30.0  1
 2IX  Var_80    H412  C41  C40  N39     67.61  30.0  1
 2IX  Var_81    H441  C44  C43  O42    175.96  30.0  1
 2IX  Var_82    H442  C44  C43  O42    -65.14  30.0  1
 2IX  Var_83    H401  C40  C41  O42   -176.12  30.0  1
 2IX  Var_84    H402  C40  C41  O42     64.99  30.0  1
 2IX  Var_85    F07   C05  C04  C10     94.14  30.0  2
 2IX  Var_86    F06   C05  C04  C10   -149.91  30.0  2
 2IX  Var_87    N03   C04  C05  F06     29.66  30.0  3
 2IX  Var_88    N03   C04  C05  F07    -86.30  30.0  3
 2IX  Var_89    H051  C05  C04  C10    -27.63  30.0  2
 2IX  Var_90    H352  C35  N17  C18     -5.73  30.0  1
 2IX  Var_91    H351  C35  N17  C18   -123.85  30.0  1
 2IX  Var_92    H161  C16  N17  C18      4.62  30.0  1
 2IX  Var_93    H162  C16  N17  C18    122.78  30.0  1
 2IX  Var_94    H252  C25  N26  C27      1.34  30.0  1
 2IX  Var_95    H251  C25  N26  C27   -116.20  30.0  1
 2IX  Var_96    H311  C31  N26  C27      0.66  30.0  1
 2IX  Var_97    H312  C31  N26  C27    117.47  30.0  1
 2IX  Var_98    H051  C05  C04  N03    151.93  30.0  2
 2IX  Var_99    N26   C27  C28  C29     59.75  30.0  2
 2IX  Var_100   N20   C19  C18  N17   -176.57  30.0  1
 2IX  Var_101   H192  C19  C18  N17     62.81  30.0  1
 2IX  Var_102   H191  C19  C18  N17    -54.60  30.0  1
 2IX  Var_103   H281  C28  C27  N26   -129.43  30.0  1
 2IX  Var_104   C18   C19  N20  C21    -84.10  30.0  2
 2IX  Var_105   C18   C19  N20  C22     79.78  30.0  2
 2IX  Var_106   O30   C27  C28  C29   -119.09  30.0  2
 2IX  Var_107   O34   C18  C19  N20      4.66  30.0  3
 2IX  Var_108   H292  C29  C28  C27    171.69   0.0  2
 2IX  Var_109   H291  C29  C28  C27     -7.34   0.0  2
 2IX  Var_110   H192  C19  N20  C21     36.97  30.0  2
 2IX  Var_111   H191  C19  N20  C21    153.30  30.0  2
 2IX  Var_112   H192  C19  N20  C22   -159.15  30.0  2
 2IX  Var_113   H191  C19  N20  C22    -42.83  30.0  2
 2IX  Var_114   H212  C21  N20  C22     52.21  30.0  3
 2IX  Var_115   H213  C21  N20  C22    169.93  30.0  3
 2IX  Var_116   H211  C21  N20  C22    -70.52  30.0  3
 2IX  Var_117   H212  C21  N20  C19   -144.98  30.0  3
 2IX  Var_118   H213  C21  N20  C19    -27.26  30.0  3
 2IX  Var_119   H211  C21  N20  C19     92.28  30.0  3
 2IX  Var_120   H281  C28  C27  O30     51.73  30.0  1
 2IX  Var_121   H192  C19  C18  O34   -115.96  30.0  1
 2IX  Var_122   H191  C19  C18  O34    126.63  30.0  1
 2IX  Var_123   H292  C29  C28  H281     1.33   0.0  2
 2IX  Var_124   H291  C29  C28  H281  -177.70   0.0  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
 2IX  chir_01  C23  C22  C24  C32  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
 2IX  plan-1  C28   0.020
 2IX  plan-1  C25   0.020
 2IX  plan-1  C31   0.020
 2IX  plan-1  N26   0.020
 2IX  plan-1  O30   0.020
 2IX  plan-1  C27   0.020
 2IX  plan-2  C28   0.020
 2IX  plan-2  C29   0.020
 2IX  plan-2  H281  0.020
 2IX  plan-2  H292  0.020
 2IX  plan-2  H291  0.020
 2IX  plan-2  C27   0.020
 2IX  plan-3  C10   0.020
 2IX  plan-3  N12   0.020
 2IX  plan-3  C13   0.020
 2IX  plan-3  C11   0.020
 2IX  plan-3  C38   0.020
 2IX  plan-3  N14   0.020
 2IX  plan-3  N37   0.020
 2IX  plan-3  N39   0.020
 2IX  plan-3  N45   0.020
 2IX  plan-4  C21   0.020
 2IX  plan-4  C22   0.020
 2IX  plan-4  C19   0.020
 2IX  plan-4  C23   0.020
 2IX  plan-4  N20   0.020
 2IX  plan-4  O33   0.020
 2IX  plan-5  C16   0.020
 2IX  plan-5  C18   0.020
 2IX  plan-5  C19   0.020
 2IX  plan-5  C35   0.020
 2IX  plan-5  N17   0.020
 2IX  plan-5  O34   0.020
 2IX  plan-6  C10   0.020
 2IX  plan-6  C02   0.020
 2IX  plan-6  C04   0.020
 2IX  plan-6  C05   0.020
 2IX  plan-6  C09   0.020
 2IX  plan-6  C11   0.020
 2IX  plan-6  N01   0.020
 2IX  plan-6  N03   0.020
 2IX  plan-6  N08   0.020
 2IX  plan-6  H091  0.020
 2IX  plan-7  C02   0.020
 2IX  plan-7  N01   0.020
 2IX  plan-7  H012  0.020
 2IX  plan-7  H011  0.020

