# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 02:57:19 2022
#   Inital geometry file: a 185 line input string
#   Ligand name: N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(C)c(Oc2nccc(n2)c3n(cnc3c4ccc(cc4)C(F)(F)F)[C@@H]5CCN(CCN(C)C)C5)c1
#
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
 2IR  2IR  "N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine"
  ligand  79  42  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2IR
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
 2IR  C11   C  CR6   0   0.581   7.8858  22.3645   4.6819
 2IR  C13   C  CR6   0   0.229   6.5657  22.0978   6.4972
 2IR  C14   C  CR5   0   0.312   5.2324  22.0429   7.0830
 2IR  C01   C  CH3   0  -0.643   6.2409  26.6180   0.4468
 2IR  C03   C  CH3   0  -0.654   4.7123  26.6294   2.4471
 2IR  C04   C  CR6   0   0.146   5.5167  24.4494   1.4746
 2IR  C05   C  CR16  0  -0.312   4.8490  23.3847   0.8809
 2IR  C06   C  CR16  0  -0.292   5.2228  22.0717   1.1366
 2IR  C07   C  CR6   0   0.027   6.2738  21.7658   1.9941
 2IR  C08   C  CH3   0  -0.728   6.6909  20.3514   2.2635
 2IR  C09   C  CR6   0   0.336   6.9291  22.8438   2.5825
 2IR  C15   C  CR5   0   0.093   4.7437  21.2545   8.1081
 2IR  C16   C  CR6   0   0.021   5.3784  20.1470   8.8273
 2IR  C17   C  CR16  0  -0.280   5.1254  19.9727  10.1864
 2IR  C18   C  CR16  0  -0.271   5.6742  18.9070  10.8825
 2IR  C19   C  CR6   0  -0.209   6.4828  17.9915  10.2234
 2IR  C20   C  CT    0   1.050   7.0911  16.8279  10.9396
 2IR  C24   C  CR16  0  -0.247   6.7388  18.1510   8.8640
 2IR  C25   C  CR16  0  -0.305   6.1874  19.2149   8.1746
 2IR  C27   C  CR15  0   0.108   3.1591  22.5555   7.5396
 2IR  C29   C  CR15  0  -0.133   4.1457  23.8585   5.6553
 2IR  C30   C  CH2   0  -0.267   3.4097  23.2902   4.4477
 2IR  C33   C  CH2   0  -0.289  -0.3732  23.1233   4.4202
 2IR  C37   C  CH2   0  -0.282   1.9332  24.8377   5.3331
 2IR  C38   C  CH2   0  -0.501   3.2912  25.0847   6.0143
 2IR  C39   C  CR16  0  -0.379   7.7018  21.9415   7.2860
 2IR  C40   C  CR16  0  -0.016   8.9183  21.9899   6.6316
 2IR  C42   C  CR16  0  -0.356   6.5707  24.1563   2.3381
 2IR  F21   F  F     0  -0.314   6.7722  15.6626  10.3573
 2IR  F22   F  F     0  -0.302   6.7012  16.7440  12.2143
 2IR  F23   F  F     0  -0.315   8.4312  16.8938  10.9433
 2IR  N12   N  N     0  -0.473   6.6701  22.3106   5.1846
 2IR  N26   N  N     0  -0.449   3.4567  21.5967   8.3794
 2IR  N28   N  NR5   0  -0.458   4.1885  22.8687   6.7303
 2IR  N31   N  NR5   0  -0.410   2.0310  23.4826   4.8276
 2IR  N34   N  NT    0  -0.392  -0.5173  22.4574   5.6992
 2IR  N41   N  N     0  -0.426   9.0271  22.2011   5.3265
 2IR  O10   O  O2    0  -0.494   8.0381  22.6048   3.3746
 2IR  H011  H  HCH3  0   0.229   5.9250  27.6295   0.1864
 2IR  H012  H  HCH3  0   0.221   7.1354  26.6997   1.0671
 2IR  H013  H  HCH3  0   0.231   6.5185  26.1045  -0.4743
 2IR  H021  H  HCH1  0   0.240   4.2531  25.8448   0.5193
 2IR  H033  H  HCH3  0   0.237   3.8910  26.1282   2.9614
 2IR  H031  H  HCH3  0   0.221   5.5431  26.7193   3.1500
 2IR  H032  H  HCH3  0   0.232   4.3828  27.6398   2.1997
 2IR  H051  H  HCR6  0   0.247   4.0260  23.5803   0.2036
 2IR  H061  H  HCR6  0   0.251   4.6869  21.2620   0.6555
 2IR  H081  H  HCH3  0   0.248   7.7507  20.1954   2.0587
 2IR  H082  H  HCH3  0   0.246   6.5187  20.0697   3.3044
 2IR  H083  H  HCH3  0   0.252   6.1264  19.6598   1.6403
 2IR  H171  H  HCR6  0   0.259   4.4962  20.6800  10.7099
 2IR  H181  H  HCR6  0   0.270   5.4602  18.8062  11.9375
 2IR  H241  H  HCR6  0   0.275   7.3556  17.4406   8.3279
 2IR  H251  H  HCR6  0   0.268   6.3713  19.3045   7.1121
 2IR  H271  H  HCR5  0   0.291   2.2010  23.0468   7.4809
 2IR  H291  H  HCR5  0   0.286   5.1667  24.1369   5.4195
 2IR  H301  H  HCH2  0   0.246   3.6359  22.2378   4.2669
 2IR  H302  H  HCH2  0   0.227   3.7043  23.8524   3.5467
 2IR  H322  H  HCH2  0   0.207   1.0568  23.7433   2.9646
 2IR  H321  H  HCH2  0   0.235   1.2892  22.0899   3.5047
 2IR  H332  H  HCH2  0   0.232  -0.6908  24.1624   4.5479
 2IR  H331  H  HCH2  0   0.202  -1.0423  22.6943   3.6528
 2IR  H351  H  HCH3  0   0.230  -0.2969  20.6083   6.6314
 2IR  H353  H  HCH3  0   0.188  -0.7441  20.4797   4.9242
 2IR  H352  H  HCH3  0   0.237   0.9024  20.9432   5.3936
 2IR  H363  H  HCH3  0   0.229  -2.0945  23.6874   6.3034
 2IR  H361  H  HCH3  0   0.187  -2.6319  22.1593   5.5891
 2IR  H362  H  HCH3  0   0.229  -1.9310  22.1870   7.2140
 2IR  H372  H  HCH2  0   0.211   1.7757  25.5694   4.5246
 2IR  H371  H  HCH2  0   0.236   1.0941  24.9357   6.0246
 2IR  H382  H  HCH2  0   0.270   3.7701  25.9763   5.6111
 2IR  H381  H  HCH2  0   0.264   3.2099  25.2325   7.0908
 2IR  H391  H  HCR6  0   0.286   7.6449  21.8038   8.3548
 2IR  H401  H  HCR6  0   0.284   9.8444  21.8681   7.1815
 2IR  H421  H  HCR6  0   0.259   7.1270  24.9522   2.8205
 2IR  C32   C  CH2   0  -0.306   1.0430  23.0945   3.8580
 2IR  C02   C  CH1   0  -0.323   5.1232  25.8782   1.1819
 2IR  C35   C  CH3   0  -0.523  -0.1506  21.0598   5.6492
 2IR  C36   C  CH3   0  -0.514  -1.8563  22.6259   6.2177

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
 2IR  C01  C02   single    1.529  0.020  1.529
 2IR  C05  C06   aromatic  1.389  0.020  1.389
 2IR  C05  C04   aromatic  1.390  0.020  1.390
 2IR  C06  C07   aromatic  1.390  0.020  1.390
 2IR  C02  C04   single    1.511  0.020  1.511
 2IR  C02  C03   single    1.528  0.020  1.528
 2IR  C04  C42   aromatic  1.394  0.020  1.394
 2IR  C07  C08   single    1.499  0.020  1.499
 2IR  C07  C09   aromatic  1.392  0.020  1.392
 2IR  C42  C09   aromatic  1.382  0.020  1.382
 2IR  C09  O10   single    1.384  0.020  1.384
 2IR  O10  C11   single    1.338  0.020  1.338
 2IR  C35  N34   single    1.446  0.020  1.446
 2IR  C32  N31   single    1.438  0.020  1.438
 2IR  C32  C33   single    1.524  0.020  1.524
 2IR  C30  N31   single    1.443  0.020  1.443
 2IR  C30  C29   single    1.524  0.020  1.524
 2IR  C11  N12   aromatic  1.317  0.020  1.317
 2IR  C11  N41   aromatic  1.321  0.020  1.321
 2IR  N31  C37   single    1.450  0.020  1.450
 2IR  C33  N34   single    1.449  0.020  1.449
 2IR  N34  C36   single    1.446  0.020  1.446
 2IR  C37  C38   single    1.539  0.020  1.539
 2IR  C29  C38   single    1.537  0.020  1.537
 2IR  C29  N28   single    1.462  0.020  1.462
 2IR  N12  C13   aromatic  1.334  0.020  1.334
 2IR  N41  C40   aromatic  1.327  0.020  1.327
 2IR  N28  C14   aromatic  1.377  0.020  1.377
 2IR  N28  C27   aromatic  1.346  0.020  1.346
 2IR  C13  C14   single    1.457  0.020  1.457
 2IR  C13  C39   aromatic  1.392  0.020  1.392
 2IR  C40  C39   aromatic  1.382  0.020  1.382
 2IR  C14  C15   aromatic  1.383  0.020  1.383
 2IR  C27  N26   aromatic  1.309  0.020  1.309
 2IR  C15  N26   aromatic  1.359  0.020  1.359
 2IR  C15  C16   single    1.465  0.020  1.465
 2IR  C25  C16   aromatic  1.396  0.020  1.396
 2IR  C25  C24   aromatic  1.382  0.020  1.382
 2IR  C16  C17   aromatic  1.393  0.020  1.393
 2IR  C24  C19   aromatic  1.392  0.020  1.392
 2IR  C17  C18   aromatic  1.386  0.020  1.386
 2IR  C19  C18   aromatic  1.388  0.020  1.388
 2IR  C19  C20   single    1.496  0.020  1.496
 2IR  F21  C20   single    1.341  0.020  1.341
 2IR  F23  C20   single    1.342  0.020  1.342
 2IR  C20  F22   single    1.336  0.020  1.336
 2IR  C01  H011  single    0.970  0.020  1.090
 2IR  C01  H012  single    0.970  0.020  1.090
 2IR  C01  H013  single    0.970  0.020  1.090
 2IR  C02  H021  single    0.970  0.020  1.090
 2IR  C03  H033  single    0.970  0.020  1.090
 2IR  C03  H031  single    0.970  0.020  1.090
 2IR  C03  H032  single    0.970  0.020  1.090
 2IR  C05  H051  single    0.930  0.020  1.080
 2IR  C06  H061  single    0.930  0.020  1.080
 2IR  C08  H081  single    0.970  0.020  1.090
 2IR  C08  H082  single    0.970  0.020  1.090
 2IR  C08  H083  single    0.970  0.020  1.090
 2IR  C17  H171  single    0.930  0.020  1.080
 2IR  C18  H181  single    0.930  0.020  1.080
 2IR  C24  H241  single    0.930  0.020  1.080
 2IR  C25  H251  single    0.930  0.020  1.080
 2IR  C27  H271  single    0.930  0.020  1.080
 2IR  C29  H291  single    0.970  0.020  1.090
 2IR  C30  H301  single    0.970  0.020  1.090
 2IR  C30  H302  single    0.970  0.020  1.090
 2IR  C32  H322  single    0.970  0.020  1.090
 2IR  C32  H321  single    0.970  0.020  1.090
 2IR  C33  H332  single    0.970  0.020  1.090
 2IR  C33  H331  single    0.970  0.020  1.090
 2IR  C35  H351  single    0.970  0.020  1.090
 2IR  C35  H353  single    0.970  0.020  1.090
 2IR  C35  H352  single    0.970  0.020  1.090
 2IR  C36  H363  single    0.970  0.020  1.090
 2IR  C36  H361  single    0.970  0.020  1.090
 2IR  C36  H362  single    0.970  0.020  1.090
 2IR  C37  H372  single    0.970  0.020  1.090
 2IR  C37  H371  single    0.970  0.020  1.090
 2IR  C38  H382  single    0.970  0.020  1.090
 2IR  C38  H381  single    0.970  0.020  1.090
 2IR  C39  H391  single    0.930  0.020  1.080
 2IR  C40  H401  single    0.930  0.020  1.080
 2IR  C42  H421  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
 2IR  O10   C11  N41   113.62  3.000
 2IR  N41   C11  N12   127.33  3.000
 2IR  O10   C11  N12   119.04  3.000
 2IR  N12   C13  C39   120.78  3.000
 2IR  C39   C13  C14   120.98  3.000
 2IR  N12   C13  C14   118.24  3.000
 2IR  N28   C14  C15   105.30  3.000
 2IR  C15   C14  C13   130.01  3.000
 2IR  N28   C14  C13   124.61  3.000
 2IR  H013  C01  H012  107.86  3.000
 2IR  H013  C01  H011  107.98  3.000
 2IR  H012  C01  H011  107.66  3.000
 2IR  H013  C01  C02   111.37  3.000
 2IR  H012  C01  C02   111.23  3.000
 2IR  H011  C01  C02   110.59  3.000
 2IR  H032  C03  H031  107.43  3.000
 2IR  H032  C03  H033  107.75  3.000
 2IR  H031  C03  H033  107.89  3.000
 2IR  H032  C03  C02   110.41  3.000
 2IR  H031  C03  C02   111.65  3.000
 2IR  H033  C03  C02   111.53  3.000
 2IR  C42   C04  C05   117.83  3.000
 2IR  C42   C04  C02   121.06  3.000
 2IR  C05   C04  C02   121.11  3.000
 2IR  H051  C05  C06   119.35  3.000
 2IR  H051  C05  C04   119.57  3.000
 2IR  C06   C05  C04   121.08  3.000
 2IR  H061  C06  C07   118.90  3.000
 2IR  H061  C06  C05   119.44  3.000
 2IR  C07   C06  C05   121.67  3.000
 2IR  C09   C07  C08   121.58  3.000
 2IR  C09   C07  C06   116.49  3.000
 2IR  C08   C07  C06   121.92  3.000
 2IR  H083  C08  H082  107.46  3.000
 2IR  H083  C08  H081  107.79  3.000
 2IR  H082  C08  H081  107.17  3.000
 2IR  H083  C08  C07   110.63  3.000
 2IR  H082  C08  C07   111.76  3.000
 2IR  H081  C08  C07   111.81  3.000
 2IR  O10   C09  C42   118.23  3.000
 2IR  O10   C09  C07   119.05  3.000
 2IR  C42   C09  C07   122.58  3.000
 2IR  N26   C15  C16   120.17  3.000
 2IR  C16   C15  C14   129.94  3.000
 2IR  N26   C15  C14   109.83  3.000
 2IR  C25   C16  C17   118.53  3.000
 2IR  C17   C16  C15   119.65  3.000
 2IR  C25   C16  C15   121.75  3.000
 2IR  H171  C17  C18   119.33  3.000
 2IR  H171  C17  C16   119.73  3.000
 2IR  C18   C17  C16   120.94  3.000
 2IR  H181  C18  C19   121.14  3.000
 2IR  H181  C18  C17   118.90  3.000
 2IR  C19   C18  C17   119.95  3.000
 2IR  C24   C19  C20   118.80  3.000
 2IR  C20   C19  C18   121.51  3.000
 2IR  C24   C19  C18   119.68  3.000
 2IR  F23   C20  F22   106.98  3.000
 2IR  F22   C20  F21   106.88  3.000
 2IR  F23   C20  F21   106.34  3.000
 2IR  F22   C20  C19   112.78  3.000
 2IR  F23   C20  C19   111.67  3.000
 2IR  F21   C20  C19   111.80  3.000
 2IR  H241  C24  C25   119.02  3.000
 2IR  H241  C24  C19   120.86  3.000
 2IR  C25   C24  C19   120.11  3.000
 2IR  H251  C25  C24   119.05  3.000
 2IR  H251  C25  C16   120.15  3.000
 2IR  C24   C25  C16   120.78  3.000
 2IR  H271  C27  N28   122.73  3.000
 2IR  H271  C27  N26   124.80  3.000
 2IR  N28   C27  N26   112.47  3.000
 2IR  H291  C29  N28   107.83  3.000
 2IR  H291  C29  C38   111.69  3.000
 2IR  N28   C29  C38   112.62  3.000
 2IR  H291  C29  C30   112.23  3.000
 2IR  N28   C29  C30   110.14  3.000
 2IR  C38   C29  C30   102.36  3.000
 2IR  H302  C30  H301  107.52  3.000
 2IR  H302  C30  N31   113.74  3.000
 2IR  H301  C30  N31   111.73  3.000
 2IR  H302  C30  C29   109.17  3.000
 2IR  H301  C30  C29   112.99  3.000
 2IR  N31   C30  C29   101.72  3.000
 2IR  H331  C33  H332  105.91  3.000
 2IR  H331  C33  N34   111.99  3.000
 2IR  H332  C33  N34   107.73  3.000
 2IR  H331  C33  C32   107.41  3.000
 2IR  H332  C33  C32   109.32  3.000
 2IR  N34   C33  C32   114.16  3.000
 2IR  H371  C37  H372  107.17  3.000
 2IR  H371  C37  N31   110.89  3.000
 2IR  H372  C37  N31   112.00  3.000
 2IR  H371  C37  C38   112.54  3.000
 2IR  H372  C37  C38   110.14  3.000
 2IR  N31   C37  C38   104.17  3.000
 2IR  H381  C38  H382  106.71  3.000
 2IR  H381  C38  C37   113.15  3.000
 2IR  H382  C38  C37   110.81  3.000
 2IR  H381  C38  C29   112.37  3.000
 2IR  H382  C38  C29   108.78  3.000
 2IR  C37   C38  C29   105.01  3.000
 2IR  H391  C39  C40   121.31  3.000
 2IR  H391  C39  C13   122.18  3.000
 2IR  C40   C39  C13   116.50  3.000
 2IR  H401  C40  N41   116.54  3.000
 2IR  H401  C40  C39   120.52  3.000
 2IR  N41   C40  C39   122.93  3.000
 2IR  H421  C42  C09   119.03  3.000
 2IR  H421  C42  C04   120.61  3.000
 2IR  C09   C42  C04   120.35  3.000
 2IR  C13   N12  C11   117.03  3.000
 2IR  C27   N26  C15   105.76  3.000
 2IR  C29   N28  C27   125.25  3.000
 2IR  C27   N28  C14   106.63  3.000
 2IR  C29   N28  C14   128.07  3.000
 2IR  C37   N31  C32   116.18  3.000
 2IR  C37   N31  C30   106.31  3.000
 2IR  C32   N31  C30   116.30  3.000
 2IR  C36   N34  C35   111.10  3.000
 2IR  C36   N34  C33   110.80  3.000
 2IR  C35   N34  C33   112.85  3.000
 2IR  C40   N41  C11   115.40  3.000
 2IR  C09   O10  C11   119.95  3.000
 2IR  H321  C32  H322  106.01  3.000
 2IR  H321  C32  N31   108.14  3.000
 2IR  H322  C32  N31   112.24  3.000
 2IR  H321  C32  C33   110.24  3.000
 2IR  H322  C32  C33   107.39  3.000
 2IR  N31   C32  C33   112.62  3.000
 2IR  H021  C02  C04   107.19  3.000
 2IR  H021  C02  C03   107.62  3.000
 2IR  C04   C02  C03   112.01  3.000
 2IR  H021  C02  C01   107.76  3.000
 2IR  C03   C02  C01   110.91  3.000
 2IR  C04   C02  C01   111.13  3.000
 2IR  H352  C35  H353  108.04  3.000
 2IR  H352  C35  H351  107.25  3.000
 2IR  H353  C35  H351  107.60  3.000
 2IR  H352  C35  N34   110.89  3.000
 2IR  H353  C35  N34   113.27  3.000
 2IR  H351  C35  N34   109.57  3.000
 2IR  H362  C36  H361  107.60  3.000
 2IR  H362  C36  H363  107.73  3.000
 2IR  H361  C36  H363  107.63  3.000
 2IR  H362  C36  N34   110.12  3.000
 2IR  H361  C36  N34   113.46  3.000
 2IR  H363  C36  N34   110.10  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
 2IR  CONST_01  C14   C13  N12  C11   180.00   0.0  0
 2IR  CONST_02  C39   C13  N12  C11     0.00   0.0  0
 2IR  CONST_03  C39   C40  N41  C11     0.00   0.0  0
 2IR  CONST_04  N41   C11  N12  C13     0.00   0.0  0
 2IR  CONST_05  C27   N28  C14  C13   180.00   0.0  0
 2IR  CONST_06  N26   C15  C14  C13   180.00   0.0  0
 2IR  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 2IR  CONST_08  N41   C40  C39  C13     0.00   0.0  0
 2IR  CONST_09  N26   C27  N28  C14     0.00   0.0  0
 2IR  CONST_10  C40   C39  C13  C14   180.00   0.0  0
 2IR  CONST_11  C27   N26  C15  C14     0.00   0.0  0
 2IR  CONST_14  C07   C06  C05  C04     0.00   0.0  0
 2IR  CONST_15  C07   C09  C42  C04     0.00   0.0  0
 2IR  CONST_16  C09   C07  C06  C05     0.00   0.0  0
 2IR  CONST_17  C09   C42  C04  C05     0.00   0.0  0
 2IR  CONST_18  C42   C04  C05  C06     0.00   0.0  0
 2IR  CONST_19  C42   C09  C07  C06     0.00   0.0  0
 2IR  CONST_20  C27   N28  C14  C15     0.00   0.0  0
 2IR  CONST_23  N28   C27  N26  C15     0.00   0.0  0
 2IR  CONST_24  C24   C25  C16  C15   180.00   0.0  0
 2IR  CONST_25  C18   C17  C16  C15   180.00   0.0  0
 2IR  CONST_26  N28   C14  C15  C16   180.00   0.0  0
 2IR  CONST_27  C27   N26  C15  C16   180.00   0.0  0
 2IR  CONST_28  C19   C24  C25  C16     0.00   0.0  0
 2IR  CONST_29  C19   C18  C17  C16     0.00   0.0  0
 2IR  CONST_31  C24   C25  C16  C17     0.00   0.0  0
 2IR  CONST_32  C24   C19  C18  C17     0.00   0.0  0
 2IR  CONST_33  C25   C16  C17  C18     0.00   0.0  0
 2IR  CONST_34  C25   C24  C19  C18     0.00   0.0  0
 2IR  CONST_37  N12   C11  N41  C40     0.00   0.0  0
 2IR  CONST_38  N12   C13  C39  C40     0.00   0.0  0
 2IR  CONST_40  N28   C14  C15  N26     0.00   0.0  0
 2IR  CONST_41  C29   N28  C14  C13     0.00   0.0  0
 2IR  CONST_42  C29   N28  C14  C15   180.00   0.0  0
 2IR  CONST_43  N26   C27  N28  C29   180.00   0.0  0
 2IR  CONST_44  O10   C11  N12  C13   180.00   0.0  0
 2IR  CONST_45  C06   C05  C04  C02   180.00   0.0  0
 2IR  CONST_46  C09   C42  C04  C02   180.00   0.0  0
 2IR  CONST_47  O10   C09  C42  C04   180.00   0.0  0
 2IR  CONST_48  C08   C07  C06  C05   180.00   0.0  0
 2IR  CONST_49  O10   C09  C07  C06   180.00   0.0  0
 2IR  CONST_50  C42   C09  C07  C08   180.00   0.0  0
 2IR  CONST_51  C20   C19  C18  C17   180.00   0.0  0
 2IR  CONST_52  C25   C24  C19  C20   180.00   0.0  0
 2IR  CONST_53  O10   C11  N41  C40   180.00   0.0  0
 2IR  CONST_54  H401  C40  N41  C11   180.00   0.0  0
 2IR  CONST_55  H401  C40  C39  C13   180.00   0.0  0
 2IR  CONST_56  H271  C27  N28  C14   180.00   0.0  0
 2IR  CONST_57  H391  C39  C13  C14     0.00   0.0  0
 2IR  CONST_58  H061  C06  C05  C04   180.00   0.0  0
 2IR  CONST_59  H421  C42  C04  C05   180.00   0.0  0
 2IR  CONST_60  H051  C05  C06  C07   180.00   0.0  0
 2IR  CONST_61  H421  C42  C09  C07   180.00   0.0  0
 2IR  CONST_62  H061  C06  C07  C09   180.00   0.0  0
 2IR  CONST_63  H271  C27  N26  C15   180.00   0.0  0
 2IR  CONST_64  H251  C25  C16  C15     0.00   0.0  0
 2IR  CONST_65  H171  C17  C16  C15     0.00   0.0  0
 2IR  CONST_66  H241  C24  C25  C16   180.00   0.0  0
 2IR  CONST_67  H181  C18  C17  C16   180.00   0.0  0
 2IR  CONST_68  H251  C25  C16  C17   180.00   0.0  0
 2IR  CONST_69  H241  C24  C19  C18   180.00   0.0  0
 2IR  CONST_70  H251  C25  C24  C19   180.00   0.0  0
 2IR  CONST_71  H171  C17  C18  C19   180.00   0.0  0
 2IR  CONST_72  H181  C18  C19  C24   180.00   0.0  0
 2IR  CONST_73  H171  C17  C16  C25   180.00   0.0  0
 2IR  CONST_74  H271  C27  N28  C29     0.00   0.0  0
 2IR  CONST_75  H051  C05  C04  C42   180.00   0.0  0
 2IR  CONST_76  H391  C39  C13  N12   180.00   0.0  0
 2IR  CONST_77  H391  C39  C40  N41   180.00   0.0  0
 2IR  Var_01    C37   N31  C30  C29    46.29  30.0  1
 2IR  Var_02    N31   C37  C38  C29     7.66  30.0  1
 2IR  Var_03    C38   C37  N31  C30   -33.74  30.0  1
 2IR  Var_04    C07   C09  O10  C11   -88.34  30.0  1
 2IR  Var_05    C42   C09  O10  C11    95.83  30.0  1
 2IR  Var_06    N12   C11  O10  C09     2.52  30.0  2
 2IR  Var_07    N41   C11  O10  C09  -177.70  30.0  2
 2IR  Var_08    C32   N31  C30  C29   177.40  30.0  1
 2IR  Var_09    C38   C37  N31  C32  -164.91  30.0  1
 2IR  Var_10    H372  C37  C38  C29  -112.61  30.0  1
 2IR  Var_11    H371  C37  C38  C29   127.87  30.0  1
 2IR  Var_12    H372  C37  N31  C30    85.28  30.0  1
 2IR  Var_13    H371  C37  N31  C30  -155.04  30.0  1
 2IR  Var_14    H301  C30  N31  C37   167.10  30.0  1
 2IR  Var_15    H302  C30  N31  C37   -70.95  30.0  1
 2IR  Var_16    H382  C38  C37  N31   124.96  30.0  1
 2IR  Var_17    H381  C38  C37  N31  -115.24  30.0  1
 2IR  Var_18    C05   C04  C02  C01  -114.43  30.0  2
 2IR  Var_19    C42   C04  C02  C01    64.89  30.0  2
 2IR  Var_20    C05   C04  C02  C03   120.90  30.0  2
 2IR  Var_21    C42   C04  C02  C03   -59.79  30.0  2
 2IR  Var_22    F21   C20  C19  C18   124.35  30.0  2
 2IR  Var_23    F23   C20  C19  C18  -116.63  30.0  2
 2IR  Var_24    F22   C20  C19  C18     3.88  30.0  2
 2IR  Var_25    F21   C20  C19  C24   -55.61  30.0  2
 2IR  Var_26    F23   C20  C19  C24    63.41  30.0  2
 2IR  Var_27    F22   C20  C19  C24  -176.08  30.0  2
 2IR  Var_28    C33   C32  N31  C30   170.90  30.0  1
 2IR  Var_29    C37   N31  C32  C33   -62.79  30.0  3
 2IR  Var_30    H021  C02  C04  C05     3.07  30.0  2
 2IR  Var_31    H081  C08  C07  C06   125.16  30.0  2
 2IR  Var_32    H082  C08  C07  C06  -114.70  30.0  2
 2IR  Var_33    H083  C08  C07  C06     5.00  30.0  2
 2IR  Var_34    H081  C08  C07  C09   -54.26  30.0  2
 2IR  Var_35    H082  C08  C07  C09    65.89  30.0  2
 2IR  Var_36    H083  C08  C07  C09  -174.41  30.0  2
 2IR  Var_37    H322  C32  N31  C30   -67.75  30.0  1
 2IR  Var_38    H321  C32  N31  C30    48.83  30.0  1
 2IR  Var_39    H301  C30  N31  C32   -61.80  30.0  1
 2IR  Var_40    H302  C30  N31  C32    60.16  30.0  1
 2IR  Var_41    H372  C37  N31  C32   -45.89  30.0  1
 2IR  Var_42    H371  C37  N31  C32    73.79  30.0  1
 2IR  Var_43    H322  C32  N31  C37    58.56  30.0  1
 2IR  Var_44    H321  C32  N31  C37   175.14  30.0  1
 2IR  Var_45    H021  C02  C04  C42  -177.61  30.0  2
 2IR  Var_46    N34   C33  C32  N31   -48.29  30.0  3
 2IR  Var_47    H011  C01  C02  C04   176.57  30.0  3
 2IR  Var_48    H012  C01  C02  C04   -63.85  30.0  3
 2IR  Var_49    H013  C01  C02  C04    56.50  30.0  3
 2IR  Var_50    H033  C03  C02  C04   -57.20  30.0  3
 2IR  Var_51    H031  C03  C02  C04    63.59  30.0  3
 2IR  Var_52    H032  C03  C02  C04  -176.97  30.0  3
 2IR  Var_53    H332  C33  C32  N31    72.43  30.0  3
 2IR  Var_54    H331  C33  C32  N31  -173.09  30.0  3
 2IR  Var_55    C35   N34  C33  C32   -59.58  30.0  3
 2IR  Var_56    C36   N34  C33  C32   175.11  30.0  3
 2IR  Var_57    H033  C03  C02  C01   178.01  30.0  3
 2IR  Var_58    H031  C03  C02  C01   -61.20  30.0  3
 2IR  Var_59    H032  C03  C02  C01    58.24  30.0  3
 2IR  Var_60    H011  C01  C02  C03   -58.14  30.0  3
 2IR  Var_61    H012  C01  C02  C03    61.44  30.0  3
 2IR  Var_62    H013  C01  C02  C03  -178.21  30.0  3
 2IR  Var_63    H351  C35  N34  C33  -178.93  30.0  3
 2IR  Var_64    H353  C35  N34  C33   -58.79  30.0  3
 2IR  Var_65    H352  C35  N34  C33    62.88  30.0  3
 2IR  Var_66    H363  C36  N34  C33   -57.01  30.0  3
 2IR  Var_67    H361  C36  N34  C33    63.68  30.0  3
 2IR  Var_68    H362  C36  N34  C33  -175.66  30.0  3
 2IR  Var_69    H332  C33  N34  C35   178.82  30.0  1
 2IR  Var_70    H331  C33  N34  C35    62.75  30.0  1
 2IR  Var_71    H363  C36  N34  C35   176.70  30.0  3
 2IR  Var_72    H361  C36  N34  C35   -62.61  30.0  3
 2IR  Var_73    H362  C36  N34  C35    58.05  30.0  3
 2IR  Var_74    H351  C35  N34  C36   -53.78  30.0  3
 2IR  Var_75    H353  C35  N34  C36    66.36  30.0  3
 2IR  Var_76    H352  C35  N34  C36  -171.97  30.0  3
 2IR  Var_77    H332  C33  N34  C36    53.51  30.0  1
 2IR  Var_78    H331  C33  N34  C36   -62.55  30.0  1
 2IR  Var_79    H322  C32  C33  N34  -172.36  30.0  2
 2IR  Var_80    H321  C32  C33  N34    72.58  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
 2IR  chir_01  C29  C30  C38  N28  negativ

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
 2IR  plan-1  C13   0.020
 2IR  plan-1  C14   0.020
 2IR  plan-1  C15   0.020
 2IR  plan-1  C16   0.020
 2IR  plan-1  C27   0.020
 2IR  plan-1  C29   0.020
 2IR  plan-1  N26   0.020
 2IR  plan-1  N28   0.020
 2IR  plan-1  H271  0.020
 2IR  plan-2  C11   0.020
 2IR  plan-2  C13   0.020
 2IR  plan-2  C14   0.020
 2IR  plan-2  C39   0.020
 2IR  plan-2  C40   0.020
 2IR  plan-2  N12   0.020
 2IR  plan-2  N41   0.020
 2IR  plan-2  O10   0.020
 2IR  plan-2  H391  0.020
 2IR  plan-2  H401  0.020
 2IR  plan-3  C04   0.020
 2IR  plan-3  C05   0.020
 2IR  plan-3  C06   0.020
 2IR  plan-3  C07   0.020
 2IR  plan-3  C08   0.020
 2IR  plan-3  C09   0.020
 2IR  plan-3  C42   0.020
 2IR  plan-3  O10   0.020
 2IR  plan-3  H051  0.020
 2IR  plan-3  H061  0.020
 2IR  plan-3  H421  0.020
 2IR  plan-3  C02   0.020
 2IR  plan-4  C15   0.020
 2IR  plan-4  C16   0.020
 2IR  plan-4  C17   0.020
 2IR  plan-4  C18   0.020
 2IR  plan-4  C19   0.020
 2IR  plan-4  C20   0.020
 2IR  plan-4  C24   0.020
 2IR  plan-4  C25   0.020
 2IR  plan-4  H171  0.020
 2IR  plan-4  H181  0.020
 2IR  plan-4  H241  0.020
 2IR  plan-4  H251  0.020

