# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 14:05:19 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: 4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(NC(=O)c2ccc(cc2)C(C)(C)C)cccc1c3ccnc4nc([nH]c34)c5ccc(cc5)C(=O)N6CCOCC6
#
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
 X9M  X9M  4-tert-butyl-N-(2-methyl-3-{2-[4-(morpholine-4-carbonyl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl}phenyl)benzamide  ligand  78  43  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X9M
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
 X9M  C1   C  CR6   0   0.091  20.7282   5.0171   2.4491
 X9M  C2   C  CR6   0   0.028  21.8422   5.4777   3.3056
 X9M  C3   C  CR16  0  -0.295  23.0558   4.7989   3.2216
 X9M  C7   C  CR6   0   0.066  21.6913   6.5787   4.1601
 X9M  C8   C  CH3   0  -0.757  20.4216   7.3765   4.1822
 X9M  C10  C  C     0   0.514  21.9073   8.0567   6.9348
 X9M  C11  C  CR6   0  -0.063  21.9898   9.2918   7.7644
 X9M  C13  C  CR16  0  -0.246  21.7226   9.2020   9.1256
 X9M  C14  C  CR16  0  -0.325  21.7837  10.3263   9.9356
 X9M  C15  C  CR6   0   0.197  22.0857  11.5830   9.4139
 X9M  C16  C  CR16  0  -0.295  22.3297  11.6633   8.0401
 X9M  C19  C  CH3   0  -0.666  21.8956  12.5509  11.7492
 X9M  C20  C  CH3   0  -0.631  23.5231  13.4962  10.1315
 X9M  C21  C  CH3   0  -0.629  21.0643  13.8253   9.7868
 X9M  C22  C  CR16  0  -0.381  19.5212   4.5387   2.9443
 X9M  N29  N  NR15  0  -0.723  21.7767   5.3886   0.1746
 X9M  C30  C  CR6   0   0.010  22.0304   5.4602  -2.2932
 X9M  C31  C  CR16  0  -0.271  21.3624   5.4486  -3.5178
 X9M  C32  C  CR16  0  -0.237  22.0384   5.7407  -4.6885
 X9M  C33  C  CR6   0  -0.072  23.3998   6.0315  -4.6629
 X9M  C34  C  CR16  0  -0.251  24.0751   6.0120  -3.4473
 X9M  C35  C  CR16  0  -0.294  23.3958   5.7455  -2.2719
 X9M  C4   C  CR16  0  -0.257  24.1346   5.1889   3.9971
 X9M  C5   C  CR16  0  -0.294  23.9925   6.2519   4.8713
 X9M  C6   C  CR6   0   0.305  22.7852   6.9367   4.9568
 X9M  N9   N  NH1   0  -0.757  22.7088   8.0375   5.8379
 X9M  O12  O  O     0  -0.453  21.1736   7.1297   7.2298
 X9M  C17  C  CR16  0  -0.275  22.2903  10.5433   7.2282
 X9M  C18  C  CT    0  -0.173  22.1408  12.8432  10.2693
 X9M  C23  C  CR16  0  -0.088  18.5178   4.0901   2.0785
 X9M  N24  N  N     0  -0.421  18.6082   4.0830   0.7572
 X9M  C25  C  CR56  0   0.224  20.8158   5.0056   1.0636
 X9M  C26  C  CR56  0   0.284  19.7512   4.5451   0.2673
 X9M  N27  N  N     0  -0.473  20.0756   4.6544  -1.0534
 X9M  C28  C  CR5   0   0.482  21.2831   5.1625  -1.0739
 X9M  C36  C  C     0   0.526  24.1812   6.2521  -5.9189
 X9M  N37  N  NT    0  -0.459  23.7197   7.1622  -6.7967
 X9M  O38  O  O     0  -0.479  25.1921   5.5953  -6.1279
 X9M  C39  C  CH2   0  -0.313  24.4224   7.3172  -8.0654
 X9M  C40  C  CH2   0  -0.203  23.6263   8.2308  -8.9757
 X9M  O41  O  O2    0  -0.486  23.4291   9.5152  -8.4263
 X9M  C42  C  CH2   0  -0.155  23.1987   9.5226  -7.0306
 X9M  C43  C  CH2   0  -0.360  22.7247   8.1831  -6.4964
 X9M  H1   H  HCR6  0   0.260  23.1497   3.9532   2.5513
 X9M  H2   H  HCH3  0   0.256  19.7072   6.9758   4.9022
 X9M  H3   H  HCH3  0   0.250  20.6133   8.4127   4.4574
 X9M  H4   H  HCH3  0   0.252  19.9362   7.3763   3.2077
 X9M  H5   H  HCR6  0   0.256  21.4771   8.2442   9.5657
 X9M  H6   H  HCR6  0   0.256  21.5867  10.2036  10.9915
 X9M  H7   H  HCR6  0   0.256  22.5518  12.6197   7.5832
 X9M  H8   H  HCH3  0   0.239  21.9504  13.4808  12.3174
 X9M  H9   H  HCH3  0   0.231  20.9086  12.1203  11.9272
 X9M  H10  H  HCH3  0   0.231  22.6431  11.8715  12.1629
 X9M  H11  H  HCH3  0   0.229  23.5739  14.3931  10.7516
 X9M  H12  H  HCH3  0   0.229  24.3142  12.8183  10.4574
 X9M  H13  H  HCH3  0   0.230  23.7371  13.7949   9.1048
 X9M  H14  H  HCH3  0   0.229  21.0898  14.7355  10.3891
 X9M  H15  H  HCH3  0   0.230  21.2108  14.1155   8.7456
 X9M  H16  H  HCH3  0   0.229  20.0665  13.3924   9.8777
 X9M  H17  H  HCR6  0   0.267  19.3509   4.4989   4.0119
 X9M  H18  H  HNR5  0   0.432  22.6516   5.8342   0.4061
 X9M  H19  H  HCR6  0   0.263  20.3066   5.2170  -3.5517
 X9M  H20  H  HCR6  0   0.273  21.4974   5.7302  -5.6262
 X9M  H21  H  HCR6  0   0.269  25.1375   6.2142  -3.4113
 X9M  H22  H  HCR6  0   0.259  23.9556   5.7452  -1.3456
 X9M  H23  H  HCR6  0   0.262  25.0752   4.6589   3.9316
 X9M  H24  H  HCR6  0   0.266  24.8200   6.5582   5.4992
 X9M  H25  H  HNH1  0   0.412  23.4664   8.7025   5.7918
 X9M  H26  H  HCR6  0   0.259  22.4683  10.6650   6.1666
 X9M  H27  H  HCR6  0   0.258  17.5924   3.7144   2.5004
 X9M  H29  H  HCH2  0   0.261  24.5360   6.3466  -8.5511
 X9M  H30  H  HCH2  0   0.247  25.4274   7.7202  -7.9055
 X9M  H31  H  HCH2  0   0.214  22.6680   7.7558  -9.2212
 X9M  H32  H  HCH2  0   0.253  24.1710   8.3557  -9.9128
 X9M  H33  H  HCH2  0   0.214  24.1129   9.8122  -6.4982
 X9M  H34  H  HCH2  0   0.240  22.4398  10.2774  -6.8118
 X9M  H35  H  HCH2  0   0.285  22.5916   8.2776  -5.4203
 X9M  H36  H  HCH2  0   0.259  21.7519   7.9226  -6.9229

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
 X9M  C40  O41  single    1.411  0.020  1.411
 X9M  C40  C39  single    1.516  0.020  1.516
 X9M  O41  C42  single    1.415  0.020  1.415
 X9M  C39  N37  single    1.459  0.020  1.459
 X9M  C42  C43  single    1.518  0.020  1.518
 X9M  C43  N37  single    1.457  0.020  1.457
 X9M  N37  C36  single    1.346  0.020  1.346
 X9M  O38  C36  double    1.224  0.020  1.224
 X9M  C36  C33  single    1.496  0.020  1.496
 X9M  C32  C33  aromatic  1.392  0.020  1.392
 X9M  C32  C31  aromatic  1.383  0.020  1.383
 X9M  C33  C34  aromatic  1.391  0.020  1.391
 X9M  C31  C30  aromatic  1.395  0.020  1.395
 X9M  C34  C35  aromatic  1.383  0.020  1.383
 X9M  C30  C35  aromatic  1.395  0.020  1.395
 X9M  C30  C28  single    1.461  0.020  1.461
 X9M  C28  N27  aromatic  1.310  0.020  1.310
 X9M  C28  N29  aromatic  1.361  0.020  1.361
 X9M  N27  C26  aromatic  1.364  0.020  1.364
 X9M  N29  C25  aromatic  1.364  0.020  1.364
 X9M  C26  N24  aromatic  1.327  0.020  1.327
 X9M  C26  C25  aromatic  1.407  0.020  1.407
 X9M  N24  C23  aromatic  1.324  0.020  1.324
 X9M  C25  C1   aromatic  1.388  0.020  1.388
 X9M  C23  C22  aromatic  1.399  0.020  1.399
 X9M  C1   C22  aromatic  1.390  0.020  1.390
 X9M  C1   C2   single    1.479  0.020  1.479
 X9M  C3   C2   aromatic  1.393  0.020  1.393
 X9M  C3   C4   aromatic  1.385  0.020  1.385
 X9M  C2   C7   aromatic  1.402  0.020  1.402
 X9M  C4   C5   aromatic  1.384  0.020  1.384
 X9M  C7   C8   single    1.500  0.020  1.500
 X9M  C7   C6   aromatic  1.400  0.020  1.400
 X9M  C5   C6   aromatic  1.391  0.020  1.391
 X9M  C6   N9   single    1.412  0.020  1.412
 X9M  N9   C10  single    1.359  0.020  1.359
 X9M  C10  O12  double    1.219  0.020  1.219
 X9M  C10  C11  single    1.490  0.020  1.490
 X9M  C17  C11  aromatic  1.394  0.020  1.394
 X9M  C17  C16  aromatic  1.384  0.020  1.384
 X9M  C11  C13  aromatic  1.390  0.020  1.390
 X9M  C16  C15  aromatic  1.398  0.020  1.398
 X9M  C13  C14  aromatic  1.387  0.020  1.387
 X9M  C15  C14  aromatic  1.394  0.020  1.394
 X9M  C15  C18  single    1.524  0.020  1.524
 X9M  C21  C18  single    1.535  0.020  1.535
 X9M  C20  C18  single    1.535  0.020  1.535
 X9M  C18  C19  single    1.528  0.020  1.528
 X9M  C3   H1   single    0.930  0.020  1.080
 X9M  C8   H2   single    0.970  0.020  1.090
 X9M  C8   H3   single    0.970  0.020  1.090
 X9M  C8   H4   single    0.970  0.020  1.090
 X9M  C13  H5   single    0.930  0.020  1.080
 X9M  C14  H6   single    0.930  0.020  1.080
 X9M  C16  H7   single    0.930  0.020  1.080
 X9M  C19  H8   single    0.970  0.020  1.090
 X9M  C19  H9   single    0.970  0.020  1.090
 X9M  C19  H10  single    0.970  0.020  1.090
 X9M  C20  H11  single    0.970  0.020  1.090
 X9M  C20  H12  single    0.970  0.020  1.090
 X9M  C20  H13  single    0.970  0.020  1.090
 X9M  C21  H14  single    0.970  0.020  1.090
 X9M  C21  H15  single    0.970  0.020  1.090
 X9M  C21  H16  single    0.970  0.020  1.090
 X9M  C22  H17  single    0.930  0.020  1.080
 X9M  N29  H18  single    0.860  0.020  1.020
 X9M  C31  H19  single    0.930  0.020  1.080
 X9M  C32  H20  single    0.930  0.020  1.080
 X9M  C34  H21  single    0.930  0.020  1.080
 X9M  C35  H22  single    0.930  0.020  1.080
 X9M  C4   H23  single    0.930  0.020  1.080
 X9M  C5   H24  single    0.930  0.020  1.080
 X9M  N9   H25  single    0.860  0.020  1.020
 X9M  C17  H26  single    0.930  0.020  1.080
 X9M  C23  H27  single    0.930  0.020  1.080
 X9M  C39  H29  single    0.970  0.020  1.090
 X9M  C39  H30  single    0.970  0.020  1.090
 X9M  C40  H31  single    0.970  0.020  1.090
 X9M  C40  H32  single    0.970  0.020  1.090
 X9M  C42  H33  single    0.970  0.020  1.090
 X9M  C42  H34  single    0.970  0.020  1.090
 X9M  C43  H35  single    0.970  0.020  1.090
 X9M  C43  H36  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
 X9M  C25  C1   C22  114.06  3.000
 X9M  C22  C1   C2   123.72  3.000
 X9M  C25  C1   C2   122.21  3.000
 X9M  C7   C2   C3   120.88  3.000
 X9M  C7   C2   C1   121.10  3.000
 X9M  C3   C2   C1   118.00  3.000
 X9M  H1   C3   C4   119.93  3.000
 X9M  H1   C3   C2   119.56  3.000
 X9M  C4   C3   C2   120.50  3.000
 X9M  C6   C7   C8   121.14  3.000
 X9M  C6   C7   C2   117.62  3.000
 X9M  C8   C7   C2   121.20  3.000
 X9M  H4   C8   H3   107.75  3.000
 X9M  H4   C8   H2   107.39  3.000
 X9M  H3   C8   H2   107.34  3.000
 X9M  H4   C8   C7   111.35  3.000
 X9M  H3   C8   C7   111.15  3.000
 X9M  H2   C8   C7   111.65  3.000
 X9M  O12  C10  N9   122.68  3.000
 X9M  O12  C10  C11  121.94  3.000
 X9M  N9   C10  C11  115.38  3.000
 X9M  C17  C11  C13  118.42  3.000
 X9M  C13  C11  C10  118.76  3.000
 X9M  C17  C11  C10  122.80  3.000
 X9M  H5   C13  C14  119.33  3.000
 X9M  H5   C13  C11  119.93  3.000
 X9M  C14  C13  C11  120.74  3.000
 X9M  H6   C14  C15  120.49  3.000
 X9M  H6   C14  C13  118.06  3.000
 X9M  C15  C14  C13  121.45  3.000
 X9M  C18  C15  C16  119.86  3.000
 X9M  C18  C15  C14  122.91  3.000
 X9M  C16  C15  C14  117.23  3.000
 X9M  H7   C16  C17  118.23  3.000
 X9M  H7   C16  C15  120.08  3.000
 X9M  C17  C16  C15  121.69  3.000
 X9M  H10  C19  H9   108.17  3.000
 X9M  H10  C19  H8   107.38  3.000
 X9M  H9   C19  H8   107.26  3.000
 X9M  H10  C19  C18  112.10  3.000
 X9M  H9   C19  C18  112.24  3.000
 X9M  H8   C19  C18  109.46  3.000
 X9M  H13  C20  H12  108.00  3.000
 X9M  H13  C20  H11  107.50  3.000
 X9M  H12  C20  H11  107.88  3.000
 X9M  H13  C20  C18  112.19  3.000
 X9M  H12  C20  C18  111.20  3.000
 X9M  H11  C20  C18  109.90  3.000
 X9M  H16  C21  H15  107.93  3.000
 X9M  H16  C21  H14  107.82  3.000
 X9M  H15  C21  H14  107.55  3.000
 X9M  H16  C21  C18  111.17  3.000
 X9M  H15  C21  C18  112.09  3.000
 X9M  H14  C21  C18  110.10  3.000
 X9M  H17  C22  C23  119.08  3.000
 X9M  H17  C22  C1   120.07  3.000
 X9M  C23  C22  C1   120.85  3.000
 X9M  H18  N29  C28  126.75  3.000
 X9M  H18  N29  C25  125.84  3.000
 X9M  C28  N29  C25  107.19  3.000
 X9M  C28  C30  C35  121.99  3.000
 X9M  C28  C30  C31  119.08  3.000
 X9M  C35  C30  C31  118.93  3.000
 X9M  H19  C31  C32  119.73  3.000
 X9M  H19  C31  C30  119.79  3.000
 X9M  C32  C31  C30  120.48  3.000
 X9M  H20  C32  C33  120.43  3.000
 X9M  H20  C32  C31  119.14  3.000
 X9M  C33  C32  C31  120.43  3.000
 X9M  C36  C33  C34  118.85  3.000
 X9M  C34  C33  C32  119.20  3.000
 X9M  C36  C33  C32  121.75  3.000
 X9M  H21  C34  C35  119.33  3.000
 X9M  H21  C34  C33  120.21  3.000
 X9M  C35  C34  C33  120.46  3.000
 X9M  H22  C35  C34  118.25  3.000
 X9M  H22  C35  C30  121.28  3.000
 X9M  C34  C35  C30  120.47  3.000
 X9M  H23  C4   C5   120.27  3.000
 X9M  H23  C4   C3   120.36  3.000
 X9M  C5   C4   C3   119.36  3.000
 X9M  H24  C5   C6   119.24  3.000
 X9M  H24  C5   C4   120.34  3.000
 X9M  C6   C5   C4   120.42  3.000
 X9M  N9   C6   C5   117.98  3.000
 X9M  N9   C6   C7   120.81  3.000
 X9M  C5   C6   C7   121.17  3.000
 X9M  H25  N9   C6   116.40  3.000
 X9M  H25  N9   C10  118.07  3.000
 X9M  C6   N9   C10  123.14  3.000
 X9M  H26  C17  C16  118.65  3.000
 X9M  H26  C17  C11  120.87  3.000
 X9M  C16  C17  C11  120.46  3.000
 X9M  C21  C18  C20  109.34  3.000
 X9M  C20  C18  C19  108.23  3.000
 X9M  C21  C18  C19  108.31  3.000
 X9M  C19  C18  C15  112.31  3.000
 X9M  C20  C18  C15  109.51  3.000
 X9M  C21  C18  C15  109.10  3.000
 X9M  H27  C23  N24  116.39  3.000
 X9M  H27  C23  C22  118.85  3.000
 X9M  N24  C23  C22  124.76  3.000
 X9M  C26  N24  C23  115.17  3.000
 X9M  C26  C25  N29  104.84  3.000
 X9M  C26  C25  C1   121.32  3.000
 X9M  N29  C25  C1   133.83  3.000
 X9M  N27  C26  C25  109.98  3.000
 X9M  C25  C26  N24  123.84  3.000
 X9M  N27  C26  N24  126.17  3.000
 X9M  C28  N27  C26  105.39  3.000
 X9M  N27  C28  C30  124.31  3.000
 X9M  N27  C28  N29  112.60  3.000
 X9M  C30  C28  N29  123.10  3.000
 X9M  O38  C36  N37  122.34  3.000
 X9M  O38  C36  C33  119.72  3.000
 X9M  N37  C36  C33  117.92  3.000
 X9M  C43  N37  C39  115.71  3.000
 X9M  C43  N37  C36  125.00  3.000
 X9M  C39  N37  C36  118.29  3.000
 X9M  H30  C39  H29  107.27  3.000
 X9M  H30  C39  C40  110.37  3.000
 X9M  H29  C39  C40  108.87  3.000
 X9M  H30  C39  N37  110.76  3.000
 X9M  H29  C39  N37  110.05  3.000
 X9M  C40  C39  N37  109.48  3.000
 X9M  H32  C40  H31  107.06  3.000
 X9M  H32  C40  O41  107.46  3.000
 X9M  H31  C40  O41  111.04  3.000
 X9M  H32  C40  C39  108.82  3.000
 X9M  H31  C40  C39  109.40  3.000
 X9M  O41  C40  C39  112.85  3.000
 X9M  C42  O41  C40  114.32  3.000
 X9M  H34  C42  H33  107.42  3.000
 X9M  H34  C42  C43  108.80  3.000
 X9M  H33  C42  C43  108.81  3.000
 X9M  H34  C42  O41  108.32  3.000
 X9M  H33  C42  O41  110.16  3.000
 X9M  C43  C42  O41  113.17  3.000
 X9M  H36  C43  H35  107.30  3.000
 X9M  H36  C43  C42  110.53  3.000
 X9M  H35  C43  C42  108.03  3.000
 X9M  H36  C43  N37  111.11  3.000
 X9M  H35  C43  N37  110.37  3.000
 X9M  C42  C43  N37  109.42  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
 X9M  CONST_01  C28  N29  C25  C1    180.00   0.0  0
 X9M  CONST_02  N27  C26  C25  C1    180.00   0.0  0
 X9M  CONST_03  N24  C26  C25  C1      0.00   0.0  0
 X9M  CONST_04  N24  C23  C22  C1      0.00   0.0  0
 X9M  CONST_05  C4   C3   C2   C1    180.00   0.0  0
 X9M  CONST_06  C6   C7   C2   C1    180.00   0.0  0
 X9M  CONST_07  N29  C25  C1   C2      0.00   0.0  0
 X9M  CONST_08  C26  C25  C1   C2    180.00   0.0  0
 X9M  CONST_09  C23  C22  C1   C2    180.00   0.0  0
 X9M  CONST_10  C5   C4   C3   C2      0.00   0.0  0
 X9M  CONST_11  C5   C6   C7   C2      0.00   0.0  0
 X9M  CONST_14  C6   C7   C2   C3      0.00   0.0  0
 X9M  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 X9M  CONST_18  C4   C3   C2   C7      0.00   0.0  0
 X9M  CONST_19  C4   C5   C6   C7      0.00   0.0  0
 X9M  CONST_20  C15  C16  C17  C11     0.00   0.0  0
 X9M  CONST_21  C15  C14  C13  C11     0.00   0.0  0
 X9M  CONST_22  C16  C17  C11  C13     0.00   0.0  0
 X9M  CONST_23  C16  C15  C14  C13     0.00   0.0  0
 X9M  CONST_24  C17  C11  C13  C14     0.00   0.0  0
 X9M  CONST_25  C17  C16  C15  C14     0.00   0.0  0
 X9M  CONST_26  C26  N24  C23  C22     0.00   0.0  0
 X9M  CONST_27  N29  C25  C1   C22   180.00   0.0  0
 X9M  CONST_28  C26  C25  C1   C22     0.00   0.0  0
 X9M  CONST_29  C31  C30  C28  N29   180.00   0.0  0
 X9M  CONST_30  C35  C30  C28  N29     0.00   0.0  0
 X9M  CONST_31  C26  N27  C28  N29     0.00   0.0  0
 X9M  CONST_32  N27  C26  C25  N29     0.00   0.0  0
 X9M  CONST_33  N24  C26  C25  N29   180.00   0.0  0
 X9M  CONST_34  C33  C32  C31  C30     0.00   0.0  0
 X9M  CONST_35  C33  C34  C35  C30     0.00   0.0  0
 X9M  CONST_36  C26  N27  C28  C30   180.00   0.0  0
 X9M  CONST_37  C25  N29  C28  C30   180.00   0.0  0
 X9M  CONST_38  C34  C33  C32  C31     0.00   0.0  0
 X9M  CONST_39  C34  C35  C30  C31     0.00   0.0  0
 X9M  CONST_40  N27  C28  C30  C31     0.00   0.0  0
 X9M  CONST_41  C35  C34  C33  C32     0.00   0.0  0
 X9M  CONST_42  C35  C30  C31  C32     0.00   0.0  0
 X9M  CONST_43  C28  C30  C31  C32   180.00   0.0  0
 X9M  CONST_44  C28  C30  C35  C34   180.00   0.0  0
 X9M  CONST_45  N27  C28  C30  C35   180.00   0.0  0
 X9M  CONST_46  N27  C26  N24  C23   180.00   0.0  0
 X9M  CONST_47  C25  C26  N24  C23     0.00   0.0  0
 X9M  CONST_48  C25  C1   C22  C23     0.00   0.0  0
 X9M  CONST_49  C28  N27  C26  N24   180.00   0.0  0
 X9M  CONST_50  N27  C28  N29  C25     0.00   0.0  0
 X9M  CONST_51  C28  N27  C26  C25     0.00   0.0  0
 X9M  CONST_52  C28  N29  C25  C26     0.00   0.0  0
 X9M  CONST_53  C8   C7   C2   C1      0.00   0.0  0
 X9M  CONST_54  N9   C6   C7   C2    180.00   0.0  0
 X9M  CONST_55  C8   C7   C2   C3    180.00   0.0  0
 X9M  CONST_56  C5   C6   C7   C8    180.00   0.0  0
 X9M  CONST_57  C16  C17  C11  C10   180.00   0.0  0
 X9M  CONST_58  C14  C13  C11  C10   180.00   0.0  0
 X9M  CONST_59  C18  C15  C14  C13   180.00   0.0  0
 X9M  CONST_60  C36  C33  C32  C31   180.00   0.0  0
 X9M  CONST_61  C36  C33  C34  C35   180.00   0.0  0
 X9M  CONST_62  N9   C6   C5   C4    180.00   0.0  0
 X9M  CONST_63  C18  C15  C16  C17   180.00   0.0  0
 X9M  CONST_64  C39  N37  C36  C33   180.00   0.0  0
 X9M  CONST_66  H18  N29  C25  C1      0.00   0.0  0
 X9M  CONST_67  H27  C23  C22  C1    180.00   0.0  0
 X9M  CONST_68  H1   C3   C2   C1      0.00   0.0  0
 X9M  CONST_69  H17  C22  C1   C2      0.00   0.0  0
 X9M  CONST_70  H23  C4   C3   C2    180.00   0.0  0
 X9M  CONST_71  H24  C5   C4   C3    180.00   0.0  0
 X9M  CONST_72  H7   C16  C17  C11   180.00   0.0  0
 X9M  CONST_73  H6   C14  C13  C11   180.00   0.0  0
 X9M  CONST_74  H26  C17  C11  C13   180.00   0.0  0
 X9M  CONST_75  H5   C13  C14  C15   180.00   0.0  0
 X9M  CONST_76  H20  C32  C31  C30   180.00   0.0  0
 X9M  CONST_77  H21  C34  C35  C30   180.00   0.0  0
 X9M  CONST_78  H22  C35  C30  C31   180.00   0.0  0
 X9M  CONST_79  H19  C31  C32  C33   180.00   0.0  0
 X9M  CONST_80  C6   N9   C10  C11   180.00   0.0  0
 X9M  CONST_81  C39  N37  C36  O38     0.00   0.0  0
 X9M  CONST_82  C43  N37  C36  O38   180.00   0.0  0
 X9M  CONST_86  O12  C10  N9   C6      0.00   0.0  0
 X9M  Var_01    O41  C40  C39  N37    59.66  30.0  1
 X9M  Var_02    O41  C42  C43  N37    58.80  30.0  1
 X9M  Var_03    C42  C43  N37  C39   -35.17  30.0  1
 X9M  Var_04    C43  C42  O41  C40   -20.52  30.0  1
 X9M  Var_05    C43  N37  C39  C40   -19.23  30.0  1
 X9M  Var_06    N37  C36  C33  C32    52.97  30.0  2
 X9M  Var_07    N9   C10  C11  C13  -151.62  30.0  2
 X9M  Var_08    C21  C18  C15  C14  -117.38  30.0  2
 X9M  Var_09    H2   C8   C7   C2     89.51  30.0  2
 X9M  Var_10    H14  C21  C18  C15  -179.97  30.0  3
 X9M  Var_11    H11  C20  C18  C15  -179.30  30.0  3
 X9M  Var_12    H8   C19  C18  C15   179.71  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
 X9M  plan-1  C1   0.020
 X9M  plan-1  C2   0.020
 X9M  plan-1  C3   0.020
 X9M  plan-1  C7   0.020
 X9M  plan-1  C8   0.020
 X9M  plan-1  C4   0.020
 X9M  plan-1  C5   0.020
 X9M  plan-1  C6   0.020
 X9M  plan-1  N9   0.020
 X9M  plan-1  H1   0.020
 X9M  plan-1  H23  0.020
 X9M  plan-1  H24  0.020
 X9M  plan-2  C30  0.020
 X9M  plan-2  C31  0.020
 X9M  plan-2  C32  0.020
 X9M  plan-2  C33  0.020
 X9M  plan-2  C34  0.020
 X9M  plan-2  C35  0.020
 X9M  plan-2  C28  0.020
 X9M  plan-2  C36  0.020
 X9M  plan-2  H19  0.020
 X9M  plan-2  H20  0.020
 X9M  plan-2  H21  0.020
 X9M  plan-2  H22  0.020
 X9M  plan-3  C10  0.020
 X9M  plan-3  C11  0.020
 X9M  plan-3  C13  0.020
 X9M  plan-3  C14  0.020
 X9M  plan-3  C15  0.020
 X9M  plan-3  C16  0.020
 X9M  plan-3  C17  0.020
 X9M  plan-3  C18  0.020
 X9M  plan-3  H5   0.020
 X9M  plan-3  H6   0.020
 X9M  plan-3  H7   0.020
 X9M  plan-3  H26  0.020
 X9M  plan-4  C1   0.020
 X9M  plan-4  C2   0.020
 X9M  plan-4  C22  0.020
 X9M  plan-4  N29  0.020
 X9M  plan-4  C30  0.020
 X9M  plan-4  C23  0.020
 X9M  plan-4  N24  0.020
 X9M  plan-4  C25  0.020
 X9M  plan-4  C26  0.020
 X9M  plan-4  N27  0.020
 X9M  plan-4  C28  0.020
 X9M  plan-4  H17  0.020
 X9M  plan-4  H18  0.020
 X9M  plan-4  H27  0.020
 X9M  plan-5  C33  0.020
 X9M  plan-5  C36  0.020
 X9M  plan-5  N37  0.020
 X9M  plan-5  O38  0.020
 X9M  plan-5  C39  0.020
 X9M  plan-5  C43  0.020
 X9M  plan-6  C10  0.020
 X9M  plan-6  C11  0.020
 X9M  plan-6  C6   0.020
 X9M  plan-6  N9   0.020
 X9M  plan-6  O12  0.020
 X9M  plan-6  H25  0.020

