# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 00:13:06 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1nccc(n1)c2cccnc2Oc3cc(ccc3C)C(=O)Nc4cc(ccc4N5CCOCC5)C(F)(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
 MR9  MR9  4-methyl-3-({3-[2-(methylamino)pyrimidin-4-yl]pyridin-2-yl}oxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide  ligand  68  41  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MR9
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
 MR9  C26   C  CH2   0  -0.342   -3.5856  -4.6196  -1.2867
 MR9  C27   C  CH2   0  -0.177   -4.7009  -4.6248  -2.3154
 MR9  O3    O  O2    0  -0.476   -5.8873  -5.1693  -1.7920
 MR9  C28   C  CH2   0  -0.202   -6.3108  -4.4598  -0.6489
 MR9  C29   C  CH2   0  -0.322   -5.2527  -4.4786   0.4383
 MR9  N6    N  NT    0  -0.550   -4.0303  -3.8933  -0.0939
 MR9  C20   C  CR6   0   0.248   -2.9971  -3.6307   0.8322
 MR9  C21   C  CR16  0  -0.279   -2.7172  -4.4384   1.9206
 MR9  C22   C  CR16  0  -0.306   -1.6834  -4.1293   2.7953
 MR9  C23   C  CR6   0  -0.184   -0.9203  -2.9980   2.5659
 MR9  C25   C  CT    0   1.050    0.2032  -2.6207   3.4784
 MR9  F2    F  F     0  -0.302    0.4444  -3.5468   4.4103
 MR9  F3    F  F     0  -0.314    1.3483  -2.4333   2.8059
 MR9  F1    F  F     0  -0.316   -0.0461  -1.4717   4.1258
 MR9  C24   C  CR16  0  -0.346   -1.1894  -2.1580   1.4883
 MR9  C19   C  CR6   0   0.370   -2.2304  -2.4639   0.6240
 MR9  N4    N  NH1   0  -0.786   -2.6314  -1.6783  -0.4490
 MR9  C17   C  C     0   0.544   -2.0306  -0.5991  -1.0083
 MR9  O2    O  O     0  -0.456   -0.9551  -0.1613  -0.6383
 MR9  C12   C  CR6   0  -0.041   -2.7772   0.0198  -2.1445
 MR9  C11   C  CR16  0  -0.362   -4.0953  -0.3046  -2.4536
 MR9  C13   C  CR16  0  -0.261   -2.1264   0.9732  -2.9221
 MR9  C14   C  CR16  0  -0.293   -2.7795   1.5714  -3.9871
 MR9  C15   C  CR6   0   0.015   -4.0913   1.2446  -4.3229
 MR9  C16   C  CH3   0  -0.716   -4.7940   1.8781  -5.4824
 MR9  C10   C  CR6   0   0.363   -4.7276   0.2986  -3.5252
 MR9  O1    O  O2    0  -0.511   -6.0400  -0.0139  -3.7782
 MR9  C9    C  CR6   0   0.458   -6.3119  -1.2950  -4.1334
 MR9  N3    N  N     0  -0.409   -5.5909  -1.8260  -5.0927
 MR9  C8    C  CR16  0  -0.064   -5.9014  -3.0501  -5.5092
 MR9  C7    C  CR16  0  -0.318   -6.9612  -3.7743  -4.9939
 MR9  C6    C  CR16  0  -0.159   -7.7040  -3.2051  -3.9706
 MR9  C5    C  CR6   0  -0.108   -7.3740  -1.9420  -3.4990
 MR9  C2    C  CR6   0   0.287   -8.0848  -1.3513  -2.3463
 MR9  N1    N  N     0  -0.476   -7.3395  -0.9737  -1.3149
 MR9  C3    C  CR16  0  -0.393   -9.4681  -1.2521  -2.3338
 MR9  C4    C  CR16  0  -0.017  -10.0267  -0.7293  -1.1743
 MR9  N2    N  N     0  -0.458   -9.3115  -0.3546  -0.1329
 MR9  C1    C  CR6   0   0.591   -7.9801  -0.5020  -0.2423
 MR9  N5    N  NH1   0  -0.647   -7.2443  -0.1540   0.8240
 MR9  C18   C  CH3   0  -0.518   -5.8165  -0.3104   0.8995
 MR9  H261  H  HCH2  0   0.243   -3.2995  -5.6500  -1.0327
 MR9  H262  H  HCH2  0   0.265   -2.7055  -4.1333  -1.7125
 MR9  H271  H  HCH2  0   0.192   -4.8743  -3.5995  -2.6747
 MR9  H272  H  HCH2  0   0.245   -4.4094  -5.2295  -3.1752
 MR9  H281  H  HCH2  0   0.243   -7.2250  -4.9332  -0.2888
 MR9  H282  H  HCH2  0   0.217   -6.5428  -3.4181  -0.9073
 MR9  H291  H  HCH2  0   0.258   -5.5963  -3.8894   1.2904
 MR9  H292  H  HCH2  0   0.229   -5.1052  -5.5113   0.7848
 MR9  H21   H  HCR6  0   0.272   -3.3020  -5.3319   2.0943
 MR9  H22   H  HCR6  0   0.272   -1.4887  -4.7870   3.6305
 MR9  H24   H  HCR6  0   0.294   -0.6037  -1.2660   1.3303
 MR9  HN4   H  HNH1  0   0.422   -3.5030  -2.0127  -0.8407
 MR9  H11   H  HCR6  0   0.255   -4.6880  -0.9897  -1.8582
 MR9  H13   H  HCR6  0   0.263   -1.1047   1.2480  -2.6998
 MR9  H14   H  HCR6  0   0.263   -2.2521   2.3040  -4.5849
 MR9  H161  H  HCH3  0   0.255   -5.6567   2.4609  -5.1564
 MR9  H162  H  HCH3  0   0.251   -4.1244   2.5443  -6.0228
 MR9  H163  H  HCH3  0   0.253   -5.1606   1.1249  -6.1810
 MR9  H8    H  HCR6  0   0.276   -5.2785  -3.4642  -6.2931
 MR9  H7    H  HCR6  0   0.277   -7.1859  -4.7629  -5.3673
 MR9  H6    H  HCR6  0   0.277   -8.5198  -3.7529  -3.5166
 MR9  H3    H  HCR6  0   0.272  -10.0762  -1.5515  -3.1743
 MR9  H4    H  HCR6  0   0.273  -11.1019  -0.6116  -1.0904
 MR9  HN5   H  HNH1  0   0.399   -7.7435   0.1709   1.6340
 MR9  H181  H  HCH3  0   0.224   -5.5111  -1.3337   0.6711
 MR9  H182  H  HCH3  0   0.259   -5.4989  -0.0800   1.9125
 MR9  H183  H  HCH3  0   0.234   -5.2914   0.3604   0.2170

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
 MR9  C26  C27   single    1.517  0.020  1.517
 MR9  C26  N6    single    1.466  0.020  1.466
 MR9  C26  H261  single    0.970  0.020  1.090
 MR9  C26  H262  single    0.970  0.020  1.090
 MR9  C27  O3    single    1.406  0.020  1.406
 MR9  C27  H271  single    0.970  0.020  1.090
 MR9  C27  H272  single    0.970  0.020  1.090
 MR9  O3   C28   single    1.411  0.020  1.411
 MR9  C28  C29   single    1.517  0.020  1.517
 MR9  C28  H281  single    0.970  0.020  1.090
 MR9  C28  H282  single    0.970  0.020  1.090
 MR9  C29  N6    single    1.456  0.020  1.456
 MR9  C29  H291  single    0.970  0.020  1.090
 MR9  C29  H292  single    0.970  0.020  1.090
 MR9  N6   C20   single    1.412  0.020  1.412
 MR9  C20  C19   aromatic  1.412  0.020  1.412
 MR9  C20  C21   aromatic  1.384  0.020  1.384
 MR9  C21  C22   aromatic  1.389  0.020  1.389
 MR9  C21  H21   single    0.930  0.020  1.080
 MR9  C22  C23   aromatic  1.384  0.020  1.384
 MR9  C22  H22   single    0.930  0.020  1.080
 MR9  C23  C24   aromatic  1.393  0.020  1.393
 MR9  C23  C25   single    1.496  0.020  1.496
 MR9  C25  F1    single    1.342  0.020  1.342
 MR9  C25  F2    single    1.336  0.020  1.336
 MR9  C25  F3    single    1.341  0.020  1.341
 MR9  C24  C19   aromatic  1.387  0.020  1.387
 MR9  C24  H24   single    0.930  0.020  1.080
 MR9  C19  N4    single    1.389  0.020  1.389
 MR9  N4   C17   single    1.356  0.020  1.356
 MR9  N4   HN4   single    0.860  0.020  1.020
 MR9  C17  O2    double    1.219  0.020  1.219
 MR9  C17  C12   single    1.494  0.020  1.494
 MR9  C12  C11   aromatic  1.392  0.020  1.392
 MR9  C12  C13   aromatic  1.392  0.020  1.392
 MR9  C11  C10   aromatic  1.383  0.020  1.383
 MR9  C11  H11   single    0.930  0.020  1.080
 MR9  C13  C14   aromatic  1.385  0.020  1.385
 MR9  C13  H13   single    0.930  0.020  1.080
 MR9  C14  C15   aromatic  1.393  0.020  1.393
 MR9  C14  H14   single    0.930  0.020  1.080
 MR9  C15  C10   aromatic  1.391  0.020  1.391
 MR9  C15  C16   single    1.497  0.020  1.497
 MR9  C16  H161  single    0.970  0.020  1.090
 MR9  C16  H162  single    0.970  0.020  1.090
 MR9  C16  H163  single    0.970  0.020  1.090
 MR9  C10  O1    single    1.373  0.020  1.373
 MR9  O1   C9    single    1.357  0.020  1.357
 MR9  C9   C5    aromatic  1.396  0.020  1.396
 MR9  C9   N3    aromatic  1.312  0.020  1.312
 MR9  N3   C8    aromatic  1.330  0.020  1.330
 MR9  C8   C7    aromatic  1.383  0.020  1.383
 MR9  C8   H8    single    0.930  0.020  1.080
 MR9  C7   C6    aromatic  1.387  0.020  1.387
 MR9  C7   H7    single    0.930  0.020  1.080
 MR9  C6   C5    aromatic  1.388  0.020  1.388
 MR9  C6   H6    single    0.930  0.020  1.080
 MR9  C5   C2    single    1.477  0.020  1.477
 MR9  C2   N1    aromatic  1.327  0.020  1.327
 MR9  C2   C3    aromatic  1.387  0.020  1.387
 MR9  N1   C1    aromatic  1.335  0.020  1.335
 MR9  C3   C4    aromatic  1.389  0.020  1.389
 MR9  C3   H3    single    0.930  0.020  1.080
 MR9  C4   N2    aromatic  1.318  0.020  1.318
 MR9  C4   H4    single    0.930  0.020  1.080
 MR9  N2   C1    aromatic  1.344  0.020  1.344
 MR9  C1   N5    single    1.341  0.020  1.341
 MR9  N5   C18   single    1.438  0.020  1.438
 MR9  N5   HN5   single    0.860  0.020  1.020
 MR9  C18  H181  single    0.970  0.020  1.090
 MR9  C18  H182  single    0.970  0.020  1.090
 MR9  C18  H183  single    0.970  0.020  1.090

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
 MR9  H262  C26  H261  107.33  3.000
 MR9  H262  C26  N6    109.95  3.000
 MR9  H261  C26  N6    110.82  3.000
 MR9  H262  C26  C27   109.25  3.000
 MR9  H261  C26  C27   110.17  3.000
 MR9  N6    C26  C27   109.30  3.000
 MR9  H272  C27  H271  107.53  3.000
 MR9  H272  C27  O3    107.70  3.000
 MR9  H271  C27  O3    110.45  3.000
 MR9  H272  C27  C26   109.87  3.000
 MR9  H271  C27  C26   109.52  3.000
 MR9  O3    C27  C26   111.66  3.000
 MR9  C28   O3   C27   111.11  3.000
 MR9  H282  C28  H281  108.20  3.000
 MR9  H282  C28  C29   109.13  3.000
 MR9  H281  C28  C29   110.04  3.000
 MR9  H282  C28  O3    110.48  3.000
 MR9  H281  C28  O3    107.51  3.000
 MR9  C29   C28  O3    111.41  3.000
 MR9  H292  C29  H291  107.65  3.000
 MR9  H292  C29  N6    112.35  3.000
 MR9  H291  C29  N6    109.43  3.000
 MR9  H292  C29  C28   109.34  3.000
 MR9  H291  C29  C28   109.46  3.000
 MR9  N6    C29  C28   108.58  3.000
 MR9  C20   N6   C29   116.70  3.000
 MR9  C20   N6   C26   113.82  3.000
 MR9  C29   N6   C26   110.67  3.000
 MR9  C19   C20  C21   119.25  3.000
 MR9  C21   C20  N6    123.72  3.000
 MR9  C19   C20  N6    117.03  3.000
 MR9  H21   C21  C22   119.01  3.000
 MR9  H21   C21  C20   119.93  3.000
 MR9  C22   C21  C20   121.06  3.000
 MR9  H22   C22  C23   121.76  3.000
 MR9  H22   C22  C21   119.03  3.000
 MR9  C23   C22  C21   119.21  3.000
 MR9  C24   C23  C25   117.71  3.000
 MR9  C25   C23  C22   121.29  3.000
 MR9  C24   C23  C22   120.99  3.000
 MR9  F1    C25  F3    106.32  3.000
 MR9  F3    C25  F2    107.01  3.000
 MR9  F1    C25  F2    106.89  3.000
 MR9  F3    C25  C23   111.75  3.000
 MR9  F2    C25  C23   112.72  3.000
 MR9  F1    C25  C23   111.76  3.000
 MR9  H24   C24  C19   119.90  3.000
 MR9  H24   C24  C23   120.48  3.000
 MR9  C19   C24  C23   119.61  3.000
 MR9  N4    C19  C24   124.98  3.000
 MR9  N4    C19  C20   115.13  3.000
 MR9  C24   C19  C20   119.86  3.000
 MR9  HN4   N4   C17   118.99  3.000
 MR9  HN4   N4   C19   111.14  3.000
 MR9  C17   N4   C19   129.86  3.000
 MR9  C12   C17  O2    121.54  3.000
 MR9  C12   C17  N4    114.97  3.000
 MR9  O2    C17  N4    123.48  3.000
 MR9  C13   C12  C11   118.57  3.000
 MR9  C13   C12  C17   118.37  3.000
 MR9  C11   C12  C17   123.06  3.000
 MR9  H11   C11  C10   116.83  3.000
 MR9  H11   C11  C12   122.89  3.000
 MR9  C10   C11  C12   120.22  3.000
 MR9  H13   C13  C14   119.60  3.000
 MR9  H13   C13  C12   120.07  3.000
 MR9  C14   C13  C12   120.33  3.000
 MR9  H14   C14  C15   118.97  3.000
 MR9  H14   C14  C13   119.15  3.000
 MR9  C15   C14  C13   121.87  3.000
 MR9  C10   C15  C16   121.15  3.000
 MR9  C16   C15  C14   121.98  3.000
 MR9  C10   C15  C14   116.87  3.000
 MR9  H163  C16  H162  108.15  3.000
 MR9  H163  C16  H161  107.13  3.000
 MR9  H162  C16  H161  107.94  3.000
 MR9  H163  C16  C15   111.20  3.000
 MR9  H162  C16  C15   110.79  3.000
 MR9  H161  C16  C15   111.46  3.000
 MR9  O1    C10  C15   119.10  3.000
 MR9  O1    C10  C11   118.73  3.000
 MR9  C15   C10  C11   122.12  3.000
 MR9  C9    O1   C10   117.05  3.000
 MR9  C5    C9   N3    124.24  3.000
 MR9  N3    C9   O1    117.60  3.000
 MR9  C5    C9   O1    118.10  3.000
 MR9  C8    N3   C9    118.24  3.000
 MR9  H8    C8   C7    120.66  3.000
 MR9  H8    C8   N3    116.37  3.000
 MR9  C7    C8   N3    122.97  3.000
 MR9  H7    C7   C6    121.29  3.000
 MR9  H7    C7   C8    120.64  3.000
 MR9  C6    C7   C8    118.06  3.000
 MR9  H6    C6   C5    119.82  3.000
 MR9  H6    C6   C7    120.36  3.000
 MR9  C5    C6   C7    119.80  3.000
 MR9  C2    C5   C6    120.97  3.000
 MR9  C2    C5   C9    122.36  3.000
 MR9  C6    C5   C9    116.63  3.000
 MR9  C3    C2   N1    122.19  3.000
 MR9  C3    C2   C5    121.03  3.000
 MR9  N1    C2   C5    116.73  3.000
 MR9  C1    N1   C2    117.08  3.000
 MR9  H3    C3   C4    121.85  3.000
 MR9  H3    C3   C2    122.33  3.000
 MR9  C4    C3   C2    115.82  3.000
 MR9  H4    C4   N2    116.49  3.000
 MR9  H4    C4   C3    120.25  3.000
 MR9  N2    C4   C3    123.26  3.000
 MR9  C1    N2   C4    116.24  3.000
 MR9  N5    C1   N2    116.76  3.000
 MR9  N5    C1   N1    117.84  3.000
 MR9  N2    C1   N1    125.40  3.000
 MR9  HN5   N5   C18   119.06  3.000
 MR9  HN5   N5   C1    116.87  3.000
 MR9  C18   N5   C1    123.92  3.000
 MR9  H183  C18  H182  108.18  3.000
 MR9  H183  C18  H181  108.09  3.000
 MR9  H182  C18  H181  108.18  3.000
 MR9  H183  C18  N5    112.20  3.000
 MR9  H182  C18  N5    108.43  3.000
 MR9  H181  C18  N5    111.63  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
 MR9  CONST_01  C23   C24  C19  C20     0.00   0.0  0
 MR9  CONST_02  C23   C22  C21  C20     0.00   0.0  0
 MR9  CONST_03  C24   C19  C20  C21     0.00   0.0  0
 MR9  CONST_04  C24   C23  C22  C21     0.00   0.0  0
 MR9  CONST_05  C19   C20  C21  C22     0.00   0.0  0
 MR9  CONST_06  C19   C24  C23  C22     0.00   0.0  0
 MR9  CONST_07  C15   C10  C11  C12     0.00   0.0  0
 MR9  CONST_08  C15   C14  C13  C12     0.00   0.0  0
 MR9  CONST_09  C14   C13  C12  C11     0.00   0.0  0
 MR9  CONST_10  C14   C15  C10  C11     0.00   0.0  0
 MR9  CONST_11  C10   C11  C12  C13     0.00   0.0  0
 MR9  CONST_12  C10   C15  C14  C13     0.00   0.0  0
 MR9  CONST_13  C7    C6   C5   C9      0.00   0.0  0
 MR9  CONST_16  C7    C8   N3   C9      0.00   0.0  0
 MR9  CONST_17  C6    C5   C9   N3      0.00   0.0  0
 MR9  CONST_18  C2    C5   C9   N3    180.00   0.0  0
 MR9  CONST_19  C6    C7   C8   N3      0.00   0.0  0
 MR9  CONST_20  C5    C9   N3   C8      0.00   0.0  0
 MR9  CONST_21  C5    C6   C7   C8      0.00   0.0  0
 MR9  CONST_22  C2    C5   C6   C7    180.00   0.0  0
 MR9  CONST_25  C1    N1   C2   C5    180.00   0.0  0
 MR9  CONST_26  C4    C3   C2   C5    180.00   0.0  0
 MR9  CONST_27  N2    C1   N1   C2      0.00   0.0  0
 MR9  CONST_28  N2    C4   C3   C2      0.00   0.0  0
 MR9  CONST_29  C4    C3   C2   N1      0.00   0.0  0
 MR9  CONST_30  C4    N2   C1   N1      0.00   0.0  0
 MR9  CONST_31  C1    N1   C2   C3      0.00   0.0  0
 MR9  CONST_32  C1    N2   C4   C3      0.00   0.0  0
 MR9  CONST_33  C24   C19  C20  N6    180.00   0.0  0
 MR9  CONST_34  C22   C21  C20  N6    180.00   0.0  0
 MR9  CONST_35  N4    C19  C20  N6      0.00   0.0  0
 MR9  CONST_36  N4    C19  C20  C21   180.00   0.0  0
 MR9  CONST_37  C25   C23  C22  C21   180.00   0.0  0
 MR9  CONST_38  N4    C19  C24  C23   180.00   0.0  0
 MR9  CONST_39  C19   C24  C23  C25   180.00   0.0  0
 MR9  CONST_40  C10   C11  C12  C17   180.00   0.0  0
 MR9  CONST_41  C14   C13  C12  C17   180.00   0.0  0
 MR9  CONST_42  O1    C10  C11  C12   180.00   0.0  0
 MR9  CONST_43  C16   C15  C10  C11   180.00   0.0  0
 MR9  CONST_44  C16   C15  C14  C13   180.00   0.0  0
 MR9  CONST_45  O1    C10  C15  C14   180.00   0.0  0
 MR9  CONST_46  C6    C5   C9   O1    180.00   0.0  0
 MR9  CONST_47  C2    C5   C9   O1      0.00   0.0  0
 MR9  CONST_48  C8    N3   C9   O1    180.00   0.0  0
 MR9  CONST_49  N5    C1   N1   C2    180.00   0.0  0
 MR9  CONST_50  N5    C1   N2   C4    180.00   0.0  0
 MR9  CONST_51  H21   C21  C20  N6      0.00   0.0  0
 MR9  CONST_52  H24   C24  C19  C20   180.00   0.0  0
 MR9  CONST_53  H22   C22  C21  C20   180.00   0.0  0
 MR9  CONST_54  H14   C14  C13  C12   180.00   0.0  0
 MR9  CONST_55  H13   C13  C12  C11   180.00   0.0  0
 MR9  CONST_56  H11   C11  C12  C13   180.00   0.0  0
 MR9  CONST_57  H6    C6   C5   C9    180.00   0.0  0
 MR9  CONST_58  H8    C8   N3   C9    180.00   0.0  0
 MR9  CONST_59  H7    C7   C8   N3    180.00   0.0  0
 MR9  CONST_60  H3    C3   C2   C5      0.00   0.0  0
 MR9  CONST_61  H4    C4   C3   C2    180.00   0.0  0
 MR9  CONST_62  C12   C17  N4   C19   180.00   0.0  0
 MR9  CONST_63  C17   N4   C19  C20   180.00   0.0  0
 MR9  CONST_64  C17   N4   C19  C24     0.00   0.0  0
 MR9  CONST_65  C18   N5   C1   N1      0.00   0.0  0
 MR9  CONST_66  C18   N5   C1   N2    180.00   0.0  0
 MR9  CONST_67  HN4   N4   C19  C20     0.00   0.0  0
 MR9  CONST_68  HN5   N5   C1   N1    180.00   0.0  0
 MR9  CONST_69  O2    C17  N4   C19     0.00   0.0  0
 MR9  Var_01    C28   C29  N6   C26   -57.40  30.0  1
 MR9  Var_02    C19   C20  N6   C26    85.87  30.0  2
 MR9  Var_03    C29   N6   C26  C27    56.51  30.0  1
 MR9  Var_04    C29   C28  O3   C27   -58.92  30.0  1
 MR9  Var_05    N6    C26  C27  O3    -56.13  30.0  1
 MR9  Var_06    N6    C29  C28  O3     58.40  30.0  1
 MR9  Var_07    C5    C9   O1   C10   132.91  30.0  2
 MR9  Var_08    H271  C27  O3   C28   -64.44  30.0  1
 MR9  Var_09    F1    C25  C23  C22  -114.17  30.0  2
 MR9  Var_10    C11   C12  C17  N4     11.82  30.0  2
 MR9  Var_11    H161  C16  C15  C14  -116.60  30.0  2
 MR9  Var_12    H181  C18  N5   C1    -53.24  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 MR9  plan-1  C19  0.020
 MR9  plan-1  N4   0.020
 MR9  plan-1  C17  0.020
 MR9  plan-1  O2   0.020
 MR9  plan-1  C12  0.020
 MR9  plan-1  HN4  0.020
 MR9  plan-2  N6   0.020
 MR9  plan-2  C20  0.020
 MR9  plan-2  C21  0.020
 MR9  plan-2  C22  0.020
 MR9  plan-2  C23  0.020
 MR9  plan-2  C25  0.020
 MR9  plan-2  C24  0.020
 MR9  plan-2  C19  0.020
 MR9  plan-2  N4   0.020
 MR9  plan-2  H21  0.020
 MR9  plan-2  H22  0.020
 MR9  plan-2  H24  0.020
 MR9  plan-3  C17  0.020
 MR9  plan-3  C12  0.020
 MR9  plan-3  C11  0.020
 MR9  plan-3  C13  0.020
 MR9  plan-3  C14  0.020
 MR9  plan-3  C15  0.020
 MR9  plan-3  C16  0.020
 MR9  plan-3  C10  0.020
 MR9  plan-3  O1   0.020
 MR9  plan-3  H11  0.020
 MR9  plan-3  H13  0.020
 MR9  plan-3  H14  0.020
 MR9  plan-4  O1   0.020
 MR9  plan-4  C9   0.020
 MR9  plan-4  N3   0.020
 MR9  plan-4  C8   0.020
 MR9  plan-4  C7   0.020
 MR9  plan-4  C6   0.020
 MR9  plan-4  C5   0.020
 MR9  plan-4  C2   0.020
 MR9  plan-4  H8   0.020
 MR9  plan-4  H7   0.020
 MR9  plan-4  H6   0.020
 MR9  plan-5  C5   0.020
 MR9  plan-5  C2   0.020
 MR9  plan-5  N1   0.020
 MR9  plan-5  C3   0.020
 MR9  plan-5  C4   0.020
 MR9  plan-5  N2   0.020
 MR9  plan-5  C1   0.020
 MR9  plan-5  N5   0.020
 MR9  plan-5  H3   0.020
 MR9  plan-5  H4   0.020
 MR9  plan-6  C1   0.020
 MR9  plan-6  N5   0.020
 MR9  plan-6  C18  0.020
 MR9  plan-6  HN5  0.020

