# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 12:59:32 2022
#   Inital geometry file: a 185 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]-1-(prop-2-enoyl)piperidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncc(c2nc(nc(n2)N3CCN(CC3)C(=O)CNC(=O)C4CCN(CC4)C(=O)C=C)N5CCOCC5)c(n1)C(F)F
#
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
 2Q7  2Q7  "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]-1-(prop-2-enoyl)piperidine-4-carboxamide"  ligand  79  44  .  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_2Q7
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
 2Q7  C10   C  CR6   0  -0.101  -16.9434   8.4969  26.5034
 2Q7  N12   N  N     0  -0.530  -18.7293   9.9232  27.2051
 2Q7  C13   C  CR6   0   0.659  -19.1427  10.9148  28.0085
 2Q7  C15   C  CH2   0  -0.331  -21.0662  12.0935  28.9661
 2Q7  C21   C  C     0   0.570  -27.1824  10.9009  28.5394
 2Q7  C22   C  CH1   0  -0.391  -28.5444  11.0303  29.1925
 2Q7  C24   C  CH2   0  -0.269  -29.7455  11.9488  31.1857
 2Q7  C28   C  C2    0  -0.481  -33.1159  10.2327  28.8618
 2Q7  C02   C  CR6   0   0.567  -15.9021   6.5688  24.9450
 2Q7  C04   C  CR6   0   0.138  -17.6838   7.3840  26.0932
 2Q7  C05   C  CH1   0   0.519  -19.1077   7.1540  26.5615
 2Q7  C09   C  CR16  0  -0.004  -15.6171   8.5006  26.0709
 2Q7  C11   C  CR6   0   0.367  -17.4512   9.6063  27.3256
 2Q7  C16   C  CH2   0  -0.305  -21.9148  11.2274  29.8911
 2Q7  C18   C  C     0   0.547  -24.1876  10.4826  29.4109
 2Q7  C19   C  CH2   0  -0.440  -25.1105   9.6351  28.5286
 2Q7  C23   C  CH2   0  -0.487  -28.4501  11.9996  30.3768
 2Q7  C27   C  C1    0  -0.321  -33.1933  11.0767  29.8835
 2Q7  C30   C  CH2   0  -0.327  -30.6855  12.3338  28.9534
 2Q7  C31   C  CH2   0  -0.426  -29.6185  11.5271  28.2156
 2Q7  C34   C  CH2   0  -0.315  -22.2560   9.6436  28.0778
 2Q7  C35   C  CH2   0  -0.326  -21.4125  10.5273  27.1682
 2Q7  C37   C  CR6   0   0.660  -17.0709  11.2121  28.8485
 2Q7  C39   C  CH2   0  -0.334  -16.6402  12.9510  30.5305
 2Q7  C40   C  CH2   0  -0.181  -16.2755  12.6012  31.9636
 2Q7  C42   C  CH2   0  -0.180  -14.5255  11.2363  31.2565
 2Q7  C43   C  CH2   0  -0.331  -14.8225  11.5313  29.7951
 2Q7  F06   F  F     0  -0.329  -19.5470   5.9432  26.1524
 2Q7  F07   F  F     0  -0.343  -19.1146   7.1346  27.9244
 2Q7  N01   N  NH2   0  -0.812  -15.4034   5.6197  24.1508
 2Q7  N03   N  N     0  -0.464  -17.1797   6.4422  25.3286
 2Q7  N08   N  N     0  -0.442  -15.0887   7.5701  25.3072
 2Q7  N14   N  NT    0  -0.495  -20.4435  11.2684  27.9488
 2Q7  N17   N  NT    0  -0.465  -22.8692  10.4456  29.1227
 2Q7  N20   N  NH1   0  -0.622  -26.4870   9.8001  28.8840
 2Q7  N25   N  NT    0  -0.453  -30.8943  11.8178  30.2952
 2Q7  N36   N  N     0  -0.539  -18.3500  11.5831  28.8399
 2Q7  N38   N  NT    0  -0.503  -16.2236  11.8774  29.6494
 2Q7  N44   N  N     0  -0.514  -16.5737  10.2050  28.1111
 2Q7  O29   O  O     0  -0.501  -32.2218  11.1975  32.0068
 2Q7  O32   O  O     0  -0.483  -26.7377  11.7440  27.7751
 2Q7  O33   O  O     0  -0.482  -24.6462  11.1441  30.3278
 2Q7  O41   O  O2    0  -0.477  -14.9029  12.3060  32.0931
 2Q7  H151  H  HCH2  0   0.284  -20.3075  12.6177  29.5392
 2Q7  H152  H  HCH2  0   0.254  -21.6974  12.8391  28.4754
 2Q7  H221  H  HCH1  0   0.267  -28.8469  10.0549  29.5871
 2Q7  H241  H  HCH2  0   0.248  -29.7193  11.0825  31.8466
 2Q7  H242  H  HCH2  0   0.246  -29.8376  12.8387  31.8160
 2Q7  H281  H  H     0   0.258  -32.1818   9.7780  28.5550
 2Q7  H282  H  H     0   0.257  -33.9973   9.9530  28.3005
 2Q7  H051  H  HCH1  0   0.220  -19.8019   7.9149  26.2137
 2Q7  H091  H  HCR6  0   0.276  -14.9651   9.3169  26.3615
 2Q7  H162  H  HCH2  0   0.272  -22.4440  11.8551  30.6027
 2Q7  H161  H  HCH2  0   0.248  -21.2639  10.5511  30.4553
 2Q7  H191  H  HCH2  0   0.299  -24.8533   8.5795  28.6318
 2Q7  H192  H  HCH2  0   0.281  -24.9717   9.8922  27.4775
 2Q7  H231  H  HCH2  0   0.265  -27.6213  11.7379  31.0364
 2Q7  H232  H  HCH2  0   0.247  -28.2504  13.0089  30.0093
 2Q7  H271  H  H     0   0.276  -34.1529  11.4822  30.1853
 2Q7  H302  H  HCH2  0   0.256  -30.3703  13.3777  29.0400
 2Q7  H301  H  HCH2  0   0.276  -31.6212  12.3437  28.4029
 2Q7  H311  H  HCH2  0   0.243  -29.1717  12.1666  27.4535
 2Q7  H312  H  HCH2  0   0.245  -30.0675  10.6771  27.6981
 2Q7  H341  H  HCH2  0   0.281  -23.0033   9.1267  27.4828
 2Q7  H342  H  HCH2  0   0.254  -21.6175   8.8791  28.5332
 2Q7  H352  H  HCH2  0   0.288  -20.9126   9.9243  26.4173
 2Q7  H351  H  HCH2  0   0.259  -22.0605  11.2419  26.6533
 2Q7  H392  H  HCH2  0   0.245  -16.1327  13.8742  30.2312
 2Q7  H391  H  HCH2  0   0.280  -17.7109  13.1121  30.4441
 2Q7  H401  H  HCH2  0   0.207  -16.8880  11.7507  32.2953
 2Q7  H402  H  HCH2  0   0.242  -16.4909  13.4476  32.6174
 2Q7  H422  H  HCH2  0   0.207  -15.0476  10.3143  31.5492
 2Q7  H421  H  HCH2  0   0.242  -13.4548  11.0768  31.3923
 2Q7  H432  H  HCH2  0   0.245  -14.2092  12.3699  29.4488
 2Q7  H431  H  HCH2  0   0.277  -14.5851  10.6654  29.1839
 2Q7  H011  H  HNH2  0   0.407  -14.4483   5.6640  23.8417
 2Q7  H012  H  HNH2  0   0.407  -15.9720   4.8437  23.8605
 2Q7  H201  H  HNH1  0   0.404  -26.8684   9.1859  29.5848
 2Q7  C26   C  C     0   0.513  -32.0618  11.3842  30.8052

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
 2Q7  N01  C02   single    1.334  0.020  1.334
 2Q7  N08  C02   aromatic  1.340  0.020  1.340
 2Q7  N08  C09   aromatic  1.315  0.020  1.315
 2Q7  C02  N03   aromatic  1.340  0.020  1.340
 2Q7  C09  C10   aromatic  1.395  0.020  1.395
 2Q7  N03  C04   aromatic  1.314  0.020  1.314
 2Q7  C10  C04   aromatic  1.398  0.020  1.398
 2Q7  C10  C11   single    1.471  0.020  1.471
 2Q7  C04  C05   single    1.517  0.020  1.517
 2Q7  F06  C05   single    1.351  0.020  1.351
 2Q7  C11  N12   aromatic  1.322  0.020  1.322
 2Q7  C11  N44   aromatic  1.321  0.020  1.321
 2Q7  C05  F07   single    1.363  0.020  1.363
 2Q7  C28  C27   double    1.327  0.020  1.327
 2Q7  C19  N20   single    1.431  0.020  1.431
 2Q7  C19  C18   single    1.532  0.020  1.532
 2Q7  C35  C34   single    1.523  0.020  1.523
 2Q7  C35  N14   single    1.448  0.020  1.448
 2Q7  N12  C13   aromatic  1.341  0.020  1.341
 2Q7  N44  C37   aromatic  1.344  0.020  1.344
 2Q7  N20  C21   single    1.347  0.020  1.347
 2Q7  C34  N17   single    1.453  0.020  1.453
 2Q7  O32  C21   double    1.222  0.020  1.222
 2Q7  C21  C22   single    1.516  0.020  1.516
 2Q7  C43  C42   single    1.520  0.020  1.520
 2Q7  C43  N38   single    1.451  0.020  1.451
 2Q7  C13  N14   single    1.349  0.020  1.349
 2Q7  C13  N36   aromatic  1.329  0.020  1.329
 2Q7  C37  N36   aromatic  1.332  0.020  1.332
 2Q7  C37  N38   single    1.342  0.020  1.342
 2Q7  C27  C26   single    1.491  0.020  1.491
 2Q7  N14  C15   single    1.450  0.020  1.450
 2Q7  C18  N17   single    1.350  0.020  1.350
 2Q7  C18  O33   double    1.220  0.020  1.220
 2Q7  C22  C31   single    1.535  0.020  1.535
 2Q7  C22  C23   single    1.533  0.020  1.533
 2Q7  N17  C16   single    1.453  0.020  1.453
 2Q7  O29  C26   double    1.226  0.020  1.226
 2Q7  C42  O41   single    1.410  0.020  1.410
 2Q7  C26  N25   single    1.346  0.020  1.346
 2Q7  N38  C39   single    1.450  0.020  1.450
 2Q7  C31  C30   single    1.528  0.020  1.528
 2Q7  C15  C16   single    1.525  0.020  1.525
 2Q7  C23  C24   single    1.528  0.020  1.528
 2Q7  O41  C40   single    1.410  0.020  1.410
 2Q7  N25  C30   single    1.453  0.020  1.453
 2Q7  N25  C24   single    1.459  0.020  1.459
 2Q7  C39  C40   single    1.520  0.020  1.520
 2Q7  C15  H151  single    0.970  0.020  1.090
 2Q7  C15  H152  single    0.970  0.020  1.090
 2Q7  C22  H221  single    0.970  0.020  1.090
 2Q7  C24  H241  single    0.970  0.020  1.090
 2Q7  C24  H242  single    0.970  0.020  1.090
 2Q7  C28  H281  single    0.930  0.020  1.080
 2Q7  C28  H282  single    0.930  0.020  1.080
 2Q7  C05  H051  single    0.970  0.020  1.090
 2Q7  C09  H091  single    0.930  0.020  1.080
 2Q7  C16  H162  single    0.970  0.020  1.090
 2Q7  C16  H161  single    0.970  0.020  1.090
 2Q7  C19  H191  single    0.970  0.020  1.090
 2Q7  C19  H192  single    0.970  0.020  1.090
 2Q7  C23  H231  single    0.970  0.020  1.090
 2Q7  C23  H232  single    0.970  0.020  1.090
 2Q7  C27  H271  single    0.930  0.020  1.080
 2Q7  C30  H302  single    0.970  0.020  1.090
 2Q7  C30  H301  single    0.970  0.020  1.090
 2Q7  C31  H311  single    0.970  0.020  1.090
 2Q7  C31  H312  single    0.970  0.020  1.090
 2Q7  C34  H341  single    0.970  0.020  1.090
 2Q7  C34  H342  single    0.970  0.020  1.090
 2Q7  C35  H352  single    0.970  0.020  1.090
 2Q7  C35  H351  single    0.970  0.020  1.090
 2Q7  C39  H392  single    0.970  0.020  1.090
 2Q7  C39  H391  single    0.970  0.020  1.090
 2Q7  C40  H401  single    0.970  0.020  1.090
 2Q7  C40  H402  single    0.970  0.020  1.090
 2Q7  C42  H422  single    0.970  0.020  1.090
 2Q7  C42  H421  single    0.970  0.020  1.090
 2Q7  C43  H432  single    0.970  0.020  1.090
 2Q7  C43  H431  single    0.970  0.020  1.090
 2Q7  N01  H011  single    0.860  0.020  1.020
 2Q7  N01  H012  single    0.860  0.020  1.020
 2Q7  N20  H201  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
 2Q7  C11   C10  C09   119.96  3.000
 2Q7  C11   C10  C04   125.55  3.000
 2Q7  C09   C10  C04   114.49  3.000
 2Q7  C11   N12  C13   114.86  3.000
 2Q7  N36   C13  N14   118.09  3.000
 2Q7  N36   C13  N12   124.23  3.000
 2Q7  N14   C13  N12   117.67  3.000
 2Q7  H152  C15  H151  108.12  3.000
 2Q7  H152  C15  N14   108.73  3.000
 2Q7  H151  C15  N14   110.18  3.000
 2Q7  H152  C15  C16   109.77  3.000
 2Q7  H151  C15  C16   110.05  3.000
 2Q7  N14   C15  C16   109.95  3.000
 2Q7  O32   C21  N20   122.42  3.000
 2Q7  O32   C21  C22   122.52  3.000
 2Q7  N20   C21  C22   115.05  3.000
 2Q7  H221  C22  C31   108.94  3.000
 2Q7  H221  C22  C23   107.56  3.000
 2Q7  C31   C22  C23   109.27  3.000
 2Q7  H221  C22  C21   109.12  3.000
 2Q7  C23   C22  C21   109.36  3.000
 2Q7  C31   C22  C21   112.47  3.000
 2Q7  H242  C24  H241  107.40  3.000
 2Q7  H242  C24  N25   110.99  3.000
 2Q7  H241  C24  N25   108.51  3.000
 2Q7  H242  C24  C23   110.44  3.000
 2Q7  H241  C24  C23   109.09  3.000
 2Q7  N25   C24  C23   110.32  3.000
 2Q7  H282  C28  H281  116.55  3.000
 2Q7  H282  C28  C27   121.09  3.000
 2Q7  H281  C28  C27   122.35  3.000
 2Q7  N08   C02  N03   124.89  3.000
 2Q7  N03   C02  N01   117.36  3.000
 2Q7  N08   C02  N01   117.75  3.000
 2Q7  N03   C04  C05   115.55  3.000
 2Q7  C05   C04  C10   121.82  3.000
 2Q7  N03   C04  C10   122.57  3.000
 2Q7  H051  C05  F07   109.07  3.000
 2Q7  H051  C05  F06   108.83  3.000
 2Q7  F07   C05  F06   106.76  3.000
 2Q7  H051  C05  C04   113.24  3.000
 2Q7  F07   C05  C04   108.40  3.000
 2Q7  F06   C05  C04   110.34  3.000
 2Q7  H091  C09  N08   116.54  3.000
 2Q7  H091  C09  C10   119.38  3.000
 2Q7  N08   C09  C10   124.08  3.000
 2Q7  N44   C11  N12   125.99  3.000
 2Q7  N44   C11  C10   116.41  3.000
 2Q7  N12   C11  C10   117.60  3.000
 2Q7  H161  C16  H162  107.99  3.000
 2Q7  H161  C16  N17   109.30  3.000
 2Q7  H162  C16  N17   109.70  3.000
 2Q7  H161  C16  C15   109.42  3.000
 2Q7  H162  C16  C15   109.89  3.000
 2Q7  N17   C16  C15   110.50  3.000
 2Q7  O33   C18  N17   122.84  3.000
 2Q7  O33   C18  C19   120.41  3.000
 2Q7  N17   C18  C19   116.74  3.000
 2Q7  H192  C19  H191  106.80  3.000
 2Q7  H192  C19  N20   109.54  3.000
 2Q7  H191  C19  N20   108.34  3.000
 2Q7  H192  C19  C18   110.35  3.000
 2Q7  H191  C19  C18   109.79  3.000
 2Q7  N20   C19  C18   111.87  3.000
 2Q7  H232  C23  H231  106.62  3.000
 2Q7  H232  C23  C24   111.33  3.000
 2Q7  H231  C23  C24   108.42  3.000
 2Q7  H232  C23  C22   109.60  3.000
 2Q7  H231  C23  C22   111.22  3.000
 2Q7  C24   C23  C22   109.62  3.000
 2Q7  H271  C27  C28   120.23  3.000
 2Q7  H271  C27  C26   114.97  3.000
 2Q7  C28   C27  C26   124.23  3.000
 2Q7  H301  C30  H302  106.25  3.000
 2Q7  H301  C30  N25   110.35  3.000
 2Q7  H302  C30  N25   107.90  3.000
 2Q7  H301  C30  C31   111.21  3.000
 2Q7  H302  C30  C31   109.93  3.000
 2Q7  N25   C30  C31   111.04  3.000
 2Q7  H312  C31  H311  107.09  3.000
 2Q7  H312  C31  C30   110.66  3.000
 2Q7  H311  C31  C30   108.30  3.000
 2Q7  H312  C31  C22   109.73  3.000
 2Q7  H311  C31  C22   110.36  3.000
 2Q7  C30   C31  C22   110.63  3.000
 2Q7  H342  C34  H341  107.26  3.000
 2Q7  H342  C34  N17   109.41  3.000
 2Q7  H341  C34  N17   111.49  3.000
 2Q7  H342  C34  C35   109.30  3.000
 2Q7  H341  C34  C35   109.27  3.000
 2Q7  N17   C34  C35   110.06  3.000
 2Q7  H351  C35  H352  108.08  3.000
 2Q7  H351  C35  N14   108.41  3.000
 2Q7  H352  C35  N14   110.43  3.000
 2Q7  H351  C35  C34   109.41  3.000
 2Q7  H352  C35  C34   110.24  3.000
 2Q7  N14   C35  C34   110.22  3.000
 2Q7  N44   C37  N38   117.73  3.000
 2Q7  N38   C37  N36   118.17  3.000
 2Q7  N44   C37  N36   124.10  3.000
 2Q7  H391  C39  H392  108.06  3.000
 2Q7  H391  C39  N38   110.16  3.000
 2Q7  H392  C39  N38   108.96  3.000
 2Q7  H391  C39  C40   110.23  3.000
 2Q7  H392  C39  C40   109.91  3.000
 2Q7  N38   C39  C40   109.49  3.000
 2Q7  H402  C40  H401  108.02  3.000
 2Q7  H402  C40  O41   107.44  3.000
 2Q7  H401  C40  O41   110.66  3.000
 2Q7  H402  C40  C39   109.83  3.000
 2Q7  H401  C40  C39   109.20  3.000
 2Q7  O41   C40  C39   111.62  3.000
 2Q7  H421  C42  H422  108.08  3.000
 2Q7  H421  C42  O41   107.45  3.000
 2Q7  H422  C42  O41   110.57  3.000
 2Q7  H421  C42  C43   109.87  3.000
 2Q7  H422  C42  C43   109.02  3.000
 2Q7  O41   C42  C43   111.77  3.000
 2Q7  H431  C43  H432  108.07  3.000
 2Q7  H431  C43  N38   110.17  3.000
 2Q7  H432  C43  N38   109.05  3.000
 2Q7  H431  C43  C42   110.09  3.000
 2Q7  H432  C43  C42   110.07  3.000
 2Q7  N38   C43  C42   109.37  3.000
 2Q7  H012  N01  H011  118.89  3.000
 2Q7  H012  N01  C02   120.65  3.000
 2Q7  H011  N01  C02   120.46  3.000
 2Q7  C04   N03  C02   117.69  3.000
 2Q7  C09   N08  C02   116.23  3.000
 2Q7  C35   N14  C15   112.45  3.000
 2Q7  C15   N14  C13   122.14  3.000
 2Q7  C35   N14  C13   122.33  3.000
 2Q7  C34   N17  C18   125.51  3.000
 2Q7  C18   N17  C16   120.91  3.000
 2Q7  C34   N17  C16   113.58  3.000
 2Q7  H201  N20  C19   117.83  3.000
 2Q7  H201  N20  C21   118.76  3.000
 2Q7  C19   N20  C21   121.82  3.000
 2Q7  C30   N25  C26   126.10  3.000
 2Q7  C30   N25  C24   114.74  3.000
 2Q7  C26   N25  C24   118.72  3.000
 2Q7  C37   N36  C13   115.90  3.000
 2Q7  C43   N38  C39   113.15  3.000
 2Q7  C39   N38  C37   123.24  3.000
 2Q7  C43   N38  C37   123.46  3.000
 2Q7  C37   N44  C11   114.84  3.000
 2Q7  C42   O41  C40   111.41  3.000
 2Q7  O29   C26  N25   122.24  3.000
 2Q7  N25   C26  C27   119.36  3.000
 2Q7  O29   C26  C27   118.36  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
 2Q7  CONST_01  C02   N08  C09  C10      0.00   0.0  0
 2Q7  CONST_02  C02   N03  C04  C10      0.00   0.0  0
 2Q7  CONST_03  C13   N12  C11  C10    180.00   0.0  0
 2Q7  CONST_04  C37   N44  C11  C10    180.00   0.0  0
 2Q7  CONST_07  C37   N44  C11  N12      0.00   0.0  0
 2Q7  CONST_08  C37   N36  C13  N12      0.00   0.0  0
 2Q7  CONST_09  N44   C11  N12  C13      0.00   0.0  0
 2Q7  CONST_10  N44   C37  N36  C13      0.00   0.0  0
 2Q7  CONST_11  N08   C02  N03  C04      0.00   0.0  0
 2Q7  CONST_12  N08   C09  C10  C04      0.00   0.0  0
 2Q7  CONST_14  N03   C02  N08  C09      0.00   0.0  0
 2Q7  CONST_15  N03   C04  C10  C09      0.00   0.0  0
 2Q7  CONST_17  N08   C09  C10  C11    180.00   0.0  0
 2Q7  CONST_18  N03   C04  C10  C11    180.00   0.0  0
 2Q7  CONST_19  N36   C13  N12  C11      0.00   0.0  0
 2Q7  CONST_20  N36   C37  N44  C11      0.00   0.0  0
 2Q7  CONST_21  N38   C37  N36  C13    180.00   0.0  0
 2Q7  CONST_22  N14   C13  N12  C11    180.00   0.0  0
 2Q7  CONST_23  N38   C37  N44  C11    180.00   0.0  0
 2Q7  CONST_24  N14   C13  N36  C37    180.00   0.0  0
 2Q7  CONST_25  C05   C04  N03  C02    180.00   0.0  0
 2Q7  CONST_26  N01   C02  N03  C04    180.00   0.0  0
 2Q7  CONST_27  C09   C10  C04  C05    180.00   0.0  0
 2Q7  CONST_28  C11   C10  C04  C05      0.00   0.0  0
 2Q7  CONST_29  N01   C02  N08  C09    180.00   0.0  0
 2Q7  CONST_30  H091  C09  N08  C02    180.00   0.0  0
 2Q7  CONST_31  H091  C09  C10  C04    180.00   0.0  0
 2Q7  CONST_32  H091  C09  C10  C11      0.00   0.0  0
 2Q7  CONST_33  C27   C26  N25  C24    180.00   0.0  0
 2Q7  CONST_34  O29   C26  N25  C24      0.00   0.0  0
 2Q7  CONST_35  C19   C18  N17  C16    180.00   0.0  0
 2Q7  CONST_36  O33   C18  N17  C16      0.00   0.0  0
 2Q7  CONST_37  C34   N17  C18  C19      0.00   0.0  0
 2Q7  CONST_39  O29   C26  N25  C30    180.00   0.0  0
 2Q7  CONST_40  O33   C18  N17  C34    180.00   0.0  0
 2Q7  CONST_41  H011  N01  C02  N03    180.00   0.0  0
 2Q7  CONST_42  H012  N01  C02  N03      0.00   0.0  0
 2Q7  CONST_43  H011  N01  C02  N08      0.00   0.0  0
 2Q7  CONST_44  H012  N01  C02  N08    180.00   0.0  0
 2Q7  CONST_45  C19   N20  C21  C22    180.00   0.0  0
 2Q7  CONST_46  H201  N20  C21  C22      0.00   0.0  0
 2Q7  CONST_47  O32   C21  N20  C19      0.00   0.0  0
 2Q7  CONST_48  H201  N20  C21  O32    180.00   0.0  0
 2Q7  Var_01    C35   N14  C13  N12      6.81  30.0  2
 2Q7  Var_02    C15   N14  C13  N12    165.45  30.0  2
 2Q7  Var_03    C34   C35  N14  C13    102.43  30.0  1
 2Q7  Var_04    C16   C15  N14  C13   -103.01  30.0  1
 2Q7  Var_05    C34   C35  N14  C15    -58.08  30.0  1
 2Q7  Var_06    N36   C13  N14  C15    -15.65  30.0  1
 2Q7  Var_07    C34   N17  C16  C15     54.58  30.0  1
 2Q7  Var_08    N25   C30  C31  C22    -33.44  30.0  1
 2Q7  Var_09    N25   C24  C23  C22    -38.32  30.0  1
 2Q7  Var_10    C31   C30  N25  C24     65.03  30.0  1
 2Q7  Var_11    C35   C34  N17  C16    -54.73  30.0  1
 2Q7  Var_12    C35   N14  C15  C16     57.53  30.0  1
 2Q7  Var_13    C30   N25  C24  C23    -25.61  30.0  1
 2Q7  Var_14    N36   C13  N14  C35   -174.29  30.0  1
 2Q7  Var_15    C42   C43  N38  C37   -122.07  30.0  1
 2Q7  Var_16    C40   C39  N38  C37    121.95  30.0  1
 2Q7  Var_17    C42   C43  N38  C39     53.61  30.0  1
 2Q7  Var_18    N44   C37  N38  C39   -177.73  30.0  1
 2Q7  Var_19    N36   C37  N38  C39      1.83  30.0  1
 2Q7  Var_20    C42   O41  C40  C39    -58.26  30.0  1
 2Q7  Var_21    C43   C42  O41  C40     58.28  30.0  1
 2Q7  Var_22    C43   N38  C39  C40    -53.74  30.0  1
 2Q7  Var_23    N44   C37  N38  C43     -2.49  30.0  1
 2Q7  Var_24    N36   C37  N38  C43    177.07  30.0  1
 2Q7  Var_25    N17   C34  C35  N14     54.95  30.0  1
 2Q7  Var_26    N17   C16  C15  N14    -54.25  30.0  1
 2Q7  Var_27    O41   C42  C43  N38    -54.95  30.0  1
 2Q7  Var_28    O41   C40  C39  N38     55.06  30.0  1
 2Q7  Var_29    C18   N17  C16  C15   -126.45  30.0  1
 2Q7  Var_30    C31   C30  N25  C26   -122.69  30.0  1
 2Q7  Var_31    C23   C24  N25  C26    161.50  30.0  1
 2Q7  Var_32    C35   C34  N17  C18    126.35  30.0  1
 2Q7  Var_33    H352  C35  N14  C13    -19.62  30.0  1
 2Q7  Var_34    H351  C35  N14  C13   -137.85  30.0  1
 2Q7  Var_35    H151  C15  N14  C13     18.45  30.0  1
 2Q7  Var_36    H152  C15  N14  C13    136.78  30.0  1
 2Q7  Var_37    H352  C35  N14  C15    179.87  30.0  1
 2Q7  Var_38    H351  C35  N14  C15     61.64  30.0  1
 2Q7  Var_39    H302  C30  C31  C22     85.88  30.0  1
 2Q7  Var_40    H301  C30  C31  C22   -156.73  30.0  1
 2Q7  Var_41    H241  C24  C23  C22     80.79  30.0  1
 2Q7  Var_42    H242  C24  C23  C22   -161.39  30.0  1
 2Q7  Var_43    H302  C30  N25  C24    -55.51  30.0  1
 2Q7  Var_44    H301  C30  N25  C24   -171.19  30.0  1
 2Q7  Var_45    H341  C34  N17  C16   -176.14  30.0  1
 2Q7  Var_46    H342  C34  N17  C16     65.38  30.0  1
 2Q7  Var_47    H241  C24  N25  C30   -145.07  30.0  1
 2Q7  Var_48    H242  C24  N25  C30     97.13  30.0  1
 2Q7  Var_49    H162  C16  N17  C34    175.89  30.0  1
 2Q7  Var_50    H161  C16  N17  C34    -65.89  30.0  1
 2Q7  Var_51    H151  C15  N14  C35    179.00  30.0  1
 2Q7  Var_52    H152  C15  N14  C35    -62.67  30.0  1
 2Q7  Var_53    H432  C43  N38  C37    117.52  30.0  1
 2Q7  Var_54    H431  C43  N38  C37     -0.94  30.0  1
 2Q7  Var_55    H392  C39  N38  C37   -117.81  30.0  1
 2Q7  Var_56    H391  C39  N38  C37      0.56  30.0  1
 2Q7  Var_57    H432  C43  N38  C39    -66.81  30.0  1
 2Q7  Var_58    H431  C43  N38  C39    174.74  30.0  1
 2Q7  Var_59    H422  C42  O41  C40    -63.38  30.0  1
 2Q7  Var_60    H421  C42  O41  C40    178.89  30.0  1
 2Q7  Var_61    H401  C40  O41  C42     63.58  30.0  1
 2Q7  Var_62    H402  C40  O41  C42   -178.72  30.0  1
 2Q7  Var_63    H392  C39  N38  C43     66.50  30.0  1
 2Q7  Var_64    H391  C39  N38  C43   -175.12  30.0  1
 2Q7  Var_65    H341  C34  C35  N14    177.68  30.0  1
 2Q7  Var_66    H342  C34  C35  N14    -65.23  30.0  1
 2Q7  Var_67    H162  C16  C15  N14   -175.45  30.0  1
 2Q7  Var_68    H161  C16  C15  N14     66.14  30.0  1
 2Q7  Var_69    H352  C35  C34  N17    177.12  30.0  1
 2Q7  Var_70    H351  C35  C34  N17    -64.16  30.0  1
 2Q7  Var_71    H151  C15  C16  N17   -175.79  30.0  1
 2Q7  Var_72    H152  C15  C16  N17     65.32  30.0  1
 2Q7  Var_73    H311  C31  C30  N25   -154.51  30.0  1
 2Q7  Var_74    H312  C31  C30  N25     88.39  30.0  1
 2Q7  Var_75    H231  C23  C24  N25   -159.90  30.0  1
 2Q7  Var_76    H232  C23  C24  N25     83.11  30.0  1
 2Q7  Var_77    H422  C42  C43  N38     67.59  30.0  1
 2Q7  Var_78    H421  C42  C43  N38   -174.14  30.0  1
 2Q7  Var_79    H401  C40  C39  N38    -67.61  30.0  1
 2Q7  Var_80    H402  C40  C39  N38    174.11  30.0  1
 2Q7  Var_81    H432  C43  C42  O41     64.84  30.0  1
 2Q7  Var_82    H431  C43  C42  O41   -176.13  30.0  1
 2Q7  Var_83    H392  C39  C40  O41    -64.59  30.0  1
 2Q7  Var_84    H391  C39  C40  O41    176.41  30.0  1
 2Q7  Var_85    F06   C05  C04  C10   -173.00  30.0  2
 2Q7  Var_86    F07   C05  C04  C10    -56.43  30.0  2
 2Q7  Var_87    N03   C04  C05  F06      4.16  30.0  3
 2Q7  Var_88    N03   C04  C05  F07    120.74  30.0  3
 2Q7  Var_89    H051  C05  C04  C10     64.74  30.0  2
 2Q7  Var_90    H302  C30  N25  C26    116.77  30.0  1
 2Q7  Var_91    H301  C30  N25  C26      1.09  30.0  1
 2Q7  Var_92    H241  C24  N25  C26     42.03  30.0  1
 2Q7  Var_93    H242  C24  N25  C26    -75.76  30.0  1
 2Q7  Var_94    H341  C34  N17  C18      4.94  30.0  1
 2Q7  Var_95    H342  C34  N17  C18   -113.54  30.0  1
 2Q7  Var_96    H162  C16  N17  C18     -5.14  30.0  1
 2Q7  Var_97    H161  C16  N17  C18    113.09  30.0  1
 2Q7  Var_98    H051  C05  C04  N03   -118.10  30.0  2
 2Q7  Var_99    N25   C26  C27  C28     55.01  30.0  2
 2Q7  Var_100   N20   C19  C18  N17   -177.25  30.0  2
 2Q7  Var_101   H191  C19  C18  N17     62.44  30.0  2
 2Q7  Var_102   H192  C19  C18  N17    -55.02  30.0  2
 2Q7  Var_103   H271  C27  C26  N25   -133.67  30.0  1
 2Q7  Var_104   C18   C19  N20  C21     76.05  30.0  1
 2Q7  Var_105   O29   C26  C27  C28   -123.13  30.0  2
 2Q7  Var_106   O33   C18  C19  N20      3.14  30.0  3
 2Q7  Var_107   H281  C28  C27  C26     -6.72   0.0  2
 2Q7  Var_108   H282  C28  C27  C26    172.32   0.0  2
 2Q7  Var_109   H191  C19  N20  C21   -162.79  30.0  1
 2Q7  Var_110   H192  C19  N20  C21    -46.64  30.0  1
 2Q7  Var_111   H201  N20  C19  C18    -89.36  30.0  3
 2Q7  Var_112   H271  C27  C26  O29     48.19  30.0  1
 2Q7  Var_113   H191  C19  C18  O33   -117.17  30.0  2
 2Q7  Var_114   H192  C19  C18  O33    125.37  30.0  2
 2Q7  Var_115   H271  C27  C28  H281  -177.62   0.0  2
 2Q7  Var_116   H271  C27  C28  H282     1.42   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
 2Q7  chir_01  C22  C21  C31  C23  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
 2Q7  plan-1  C24   0.020
 2Q7  plan-1  C27   0.020
 2Q7  plan-1  C30   0.020
 2Q7  plan-1  N25   0.020
 2Q7  plan-1  O29   0.020
 2Q7  plan-1  C26   0.020
 2Q7  plan-2  C28   0.020
 2Q7  plan-2  C27   0.020
 2Q7  plan-2  H281  0.020
 2Q7  plan-2  H282  0.020
 2Q7  plan-2  H271  0.020
 2Q7  plan-2  C26   0.020
 2Q7  plan-3  C10   0.020
 2Q7  plan-3  N12   0.020
 2Q7  plan-3  C13   0.020
 2Q7  plan-3  C11   0.020
 2Q7  plan-3  C37   0.020
 2Q7  plan-3  N14   0.020
 2Q7  plan-3  N36   0.020
 2Q7  plan-3  N38   0.020
 2Q7  plan-3  N44   0.020
 2Q7  plan-4  C21   0.020
 2Q7  plan-4  C22   0.020
 2Q7  plan-4  C19   0.020
 2Q7  plan-4  N20   0.020
 2Q7  plan-4  O32   0.020
 2Q7  plan-4  H201  0.020
 2Q7  plan-5  C16   0.020
 2Q7  plan-5  C18   0.020
 2Q7  plan-5  C19   0.020
 2Q7  plan-5  C34   0.020
 2Q7  plan-5  N17   0.020
 2Q7  plan-5  O33   0.020
 2Q7  plan-6  C10   0.020
 2Q7  plan-6  C02   0.020
 2Q7  plan-6  C04   0.020
 2Q7  plan-6  C05   0.020
 2Q7  plan-6  C09   0.020
 2Q7  plan-6  C11   0.020
 2Q7  plan-6  N01   0.020
 2Q7  plan-6  N03   0.020
 2Q7  plan-6  N08   0.020
 2Q7  plan-6  H091  0.020
 2Q7  plan-7  C02   0.020
 2Q7  plan-7  N01   0.020
 2Q7  plan-7  H011  0.020
 2Q7  plan-7  H012  0.020

