# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 02:51:52 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: 4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
#
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
 L0Z  L0Z  4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide  ligand  82  44  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_L0Z
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
 L0Z  C1   C  CR6   0   0.028    2.7760   1.1371  -0.6814
 L0Z  C2   C  CR6   0   0.321    3.5805   0.1820  -1.3165
 L0Z  C3   C  CR16  0  -0.276    3.1174  -0.5369  -2.4145
 L0Z  O1   O  O     0  -0.461    4.8361  -2.2813  -0.7416
 L0Z  C11  C  CR15  0  -0.504   -1.5680   0.9915  -0.2189
 L0Z  C12  C  CR56  0   0.023   -0.7145   2.1267  -0.2828
 L0Z  C13  C  CR6   0   0.073   -3.9892   0.6662   0.5204
 L0Z  C14  C  CR16  0  -0.313   -4.1482  -0.5978  -0.0524
 L0Z  C15  C  CR16  0  -0.232   -5.2886  -1.3417   0.1844
 L0Z  C16  C  CR6   0  -0.088   -6.3006  -0.8458   1.0036
 L0Z  C17  C  CR16  0  -0.253   -6.1380   0.4011   1.5960
 L0Z  C18  C  CR16  0  -0.298   -5.0030   1.1546   1.3470
 L0Z  C19  C  C     0   0.519   -7.4887  -1.6821   1.3631
 L0Z  C20  C  CH2   0  -0.315   -9.2333  -3.2155   0.6240
 L0Z  C21  C  CH2   0  -0.282  -10.5830  -2.7013   0.1576
 L0Z  C22  C  CH3   0  -0.518  -11.8254  -1.9134  -1.7303
 L0Z  C23  C  CH2   0  -0.269   -9.5190  -1.3315  -1.4698
 L0Z  C24  C  CH2   0  -0.321   -8.1482  -1.8234  -1.0339
 L0Z  C25  C  C     0   0.537    5.4465  -1.2362  -0.5964
 L0Z  C26  C  CR6   0  -0.071    6.8586  -1.2194  -0.1162
 L0Z  C27  C  CR16  0  -0.283    7.7161  -0.1303  -0.2711
 L0Z  C28  C  CR16  0  -0.293    9.0180  -0.1883   0.1921
 L0Z  C29  C  CR6   0   0.200    9.5232  -1.3282   0.8228
 L0Z  C30  C  CR16  0  -0.326    8.6605  -2.4133   0.9633
 L0Z  C31  C  CR16  0  -0.242    7.3548  -2.3635   0.4990
 L0Z  C32  C  CT    0  -0.176   10.9583  -1.3365   1.3345
 L0Z  C35  C  CH3   0  -0.629   11.0921  -0.2740   2.4345
 L0Z  C34  C  CH3   0  -0.668   11.3602  -2.6911   1.9175
 L0Z  C33  C  CH3   0  -0.634   11.9184  -1.0084   0.1822
 L0Z  N5   N  NH1   0  -0.772    4.8903  -0.0214  -0.8431
 L0Z  C4   C  CR16  0  -0.264    1.8347  -0.3260  -2.8872
 L0Z  C5   C  CR16  0  -0.300    1.0259   0.6208  -2.2818
 L0Z  C6   C  CR6   0   0.023    1.4948   1.3654  -1.2020
 L0Z  C    C  CH3   0  -0.757    3.2872   1.8483   0.5390
 L0Z  C7   C  CR6   0   0.171    0.6018   2.4059  -0.6507
 L0Z  C9   C  CR56  0   0.489   -1.4644   3.2310   0.1760
 L0Z  N1   N  N     0  -0.423   -1.0135   4.4711   0.2735
 L0Z  C8   C  CR16  0   0.022    0.2500   4.6012  -0.0942
 L0Z  N    N  N     0  -0.426    1.0655   3.6474  -0.5415
 L0Z  C10  C  CR5   0   0.403   -2.7764   1.4312   0.2575
 L0Z  N2   N  NR15  0  -0.738   -2.7002   2.7878   0.4961
 L0Z  O    O  O     0  -0.487   -7.7530  -1.8590   2.5459
 L0Z  N3   N  NT    0  -0.455   -8.1855  -2.2452   0.3563
 L0Z  N4   N  NT    0  -0.415  -10.5325  -2.3407  -1.2450
 L0Z  H1   H  HCR6  0   0.268    3.7631  -1.2485  -2.9081
 L0Z  H2   H  HCR5  0   0.271   -1.3153  -0.0275  -0.4628
 L0Z  H3   H  HCR6  0   0.264   -3.3821  -1.0032  -0.7001
 L0Z  H4   H  HCR6  0   0.275   -5.3845  -2.3191  -0.2717
 L0Z  H5   H  HCR6  0   0.268   -6.9027   0.7967   2.2515
 L0Z  H6   H  HCR6  0   0.255   -4.9100   2.1188   1.8301
 L0Z  H7   H  HCH2  0   0.266   -9.2611  -3.4420   1.6860
 L0Z  H8   H  HCH2  0   0.247   -8.9886  -4.1379   0.0882
 L0Z  H9   H  HCH2  0   0.245  -11.3265  -3.4892   0.2990
 L0Z  H10  H  HCH2  0   0.199  -10.8895  -1.8495   0.7901
 L0Z  H11  H  HCH3  0   0.194  -12.2034  -1.0160  -1.2170
 L0Z  H12  H  HCH3  0   0.235  -11.7690  -1.6900  -2.7964
 L0Z  H13  H  HCH3  0   0.235  -12.5570  -2.7105  -1.5923
 L0Z  H14  H  HCH2  0   0.197   -9.7501  -0.3918  -0.9369
 L0Z  H15  H  HCH2  0   0.247   -9.4776  -1.0939  -2.5352
 L0Z  H16  H  HCH2  0   0.246   -7.8376  -2.6652  -1.6596
 L0Z  H17  H  HCH2  0   0.274   -7.4279  -1.0225  -1.1739
 L0Z  H18  H  HCR6  0   0.256    7.3966   0.7735  -0.7750
 L0Z  H19  H  HCR6  0   0.256    9.6502   0.6792   0.0516
 L0Z  H20  H  HCR6  0   0.258    8.9962  -3.3240   1.4393
 L0Z  H21  H  HCR6  0   0.258    6.7149  -3.2269   0.6241
 L0Z  H22  H  HCH3  0   0.230   10.4182  -0.4857   3.2664
 L0Z  H23  H  HCH3  0   0.230   12.1115  -0.2591   2.8255
 L0Z  H24  H  HCH3  0   0.230   10.8652   0.7267   2.0649
 L0Z  H25  H  HCH3  0   0.233   11.2809  -3.4929   1.1809
 L0Z  H26  H  HCH3  0   0.240   12.3989  -2.6504   2.2483
 L0Z  H27  H  HCH3  0   0.232   10.7565  -2.9660   2.7843
 L0Z  H28  H  HCH3  0   0.230   11.7193  -0.0306  -0.2574
 L0Z  H29  H  HCH3  0   0.230   12.9483  -0.9996   0.5448
 L0Z  H30  H  HCH3  0   0.231   11.8504  -1.7541  -0.6119
 L0Z  H31  H  HNH1  0   0.418    5.4019   0.8011  -0.5663
 L0Z  H32  H  HCR6  0   0.262    1.4734  -0.8849  -3.7399
 L0Z  H33  H  HCR6  0   0.262    0.0318   0.8062  -2.6684
 L0Z  H34  H  HCH3  0   0.256    3.9436   2.6817   0.2796
 L0Z  H35  H  HCH3  0   0.260    2.4800   2.2563   1.1405
 L0Z  H36  H  HCH3  0   0.247    3.8573   1.1691   1.1727
 L0Z  H37  H  HCR6  0   0.255    0.6714   5.5980  -0.0292
 L0Z  H38  H  HNR5  0   0.421   -3.4571   3.3813   0.7980

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
 L0Z  C8   N    aromatic  1.332  0.020  1.332
 L0Z  C8   N1   aromatic  1.322  0.020  1.322
 L0Z  N    C7   aromatic  1.330  0.020  1.330
 L0Z  N1   C9   aromatic  1.323  0.020  1.323
 L0Z  O1   C25  double    1.219  0.020  1.219
 L0Z  C5   C4   aromatic  1.385  0.020  1.385
 L0Z  C5   C6   aromatic  1.393  0.020  1.393
 L0Z  C4   C3   aromatic  1.383  0.020  1.383
 L0Z  C7   C6   single    1.478  0.020  1.478
 L0Z  C7   C12  aromatic  1.395  0.020  1.395
 L0Z  C6   C1   aromatic  1.402  0.020  1.402
 L0Z  C9   C12  aromatic  1.412  0.020  1.412
 L0Z  C9   N2   aromatic  1.351  0.020  1.351
 L0Z  C12  C11  aromatic  1.422  0.020  1.422
 L0Z  N2   C10  aromatic  1.380  0.020  1.380
 L0Z  C3   C2   aromatic  1.392  0.020  1.392
 L0Z  C1   C2   aromatic  1.401  0.020  1.401
 L0Z  C1   C    single    1.502  0.020  1.502
 L0Z  C25  N5   single    1.359  0.020  1.359
 L0Z  C25  C26  single    1.492  0.020  1.492
 L0Z  C11  C10  aromatic  1.371  0.020  1.371
 L0Z  C27  C26  aromatic  1.395  0.020  1.395
 L0Z  C27  C28  aromatic  1.383  0.020  1.383
 L0Z  C2   N5   single    1.407  0.020  1.407
 L0Z  C10  C13  single    1.458  0.020  1.458
 L0Z  C14  C13  aromatic  1.397  0.020  1.397
 L0Z  C14  C15  aromatic  1.382  0.020  1.382
 L0Z  C13  C18  aromatic  1.396  0.020  1.396
 L0Z  C26  C31  aromatic  1.391  0.020  1.391
 L0Z  C28  C29  aromatic  1.397  0.020  1.397
 L0Z  C15  C16  aromatic  1.393  0.020  1.393
 L0Z  C18  C17  aromatic  1.385  0.020  1.385
 L0Z  C16  C17  aromatic  1.390  0.020  1.390
 L0Z  C16  C19  single    1.497  0.020  1.497
 L0Z  O    C19  double    1.225  0.020  1.225
 L0Z  C19  N3   single    1.348  0.020  1.348
 L0Z  C33  C32  single    1.535  0.020  1.535
 L0Z  C31  C30  aromatic  1.387  0.020  1.387
 L0Z  C29  C30  aromatic  1.393  0.020  1.393
 L0Z  C29  C32  single    1.524  0.020  1.524
 L0Z  N3   C20  single    1.453  0.020  1.453
 L0Z  N3   C24  single    1.453  0.020  1.453
 L0Z  C32  C35  single    1.535  0.020  1.535
 L0Z  C32  C34  single    1.529  0.020  1.529
 L0Z  C21  C20  single    1.518  0.020  1.518
 L0Z  C21  N4   single    1.449  0.020  1.449
 L0Z  C23  C24  single    1.520  0.020  1.520
 L0Z  C23  N4   single    1.448  0.020  1.448
 L0Z  N4   C22  single    1.446  0.020  1.446
 L0Z  C3   H1   single    0.930  0.020  1.080
 L0Z  C11  H2   single    0.930  0.020  1.080
 L0Z  C14  H3   single    0.930  0.020  1.080
 L0Z  C15  H4   single    0.930  0.020  1.080
 L0Z  C17  H5   single    0.930  0.020  1.080
 L0Z  C18  H6   single    0.930  0.020  1.080
 L0Z  C20  H7   single    0.970  0.020  1.090
 L0Z  C20  H8   single    0.970  0.020  1.090
 L0Z  C21  H9   single    0.970  0.020  1.090
 L0Z  C21  H10  single    0.970  0.020  1.090
 L0Z  C22  H11  single    0.970  0.020  1.090
 L0Z  C22  H12  single    0.970  0.020  1.090
 L0Z  C22  H13  single    0.970  0.020  1.090
 L0Z  C23  H14  single    0.970  0.020  1.090
 L0Z  C23  H15  single    0.970  0.020  1.090
 L0Z  C24  H16  single    0.970  0.020  1.090
 L0Z  C24  H17  single    0.970  0.020  1.090
 L0Z  C27  H18  single    0.930  0.020  1.080
 L0Z  C28  H19  single    0.930  0.020  1.080
 L0Z  C30  H20  single    0.930  0.020  1.080
 L0Z  C31  H21  single    0.930  0.020  1.080
 L0Z  C35  H22  single    0.970  0.020  1.090
 L0Z  C35  H23  single    0.970  0.020  1.090
 L0Z  C35  H24  single    0.970  0.020  1.090
 L0Z  C34  H25  single    0.970  0.020  1.090
 L0Z  C34  H26  single    0.970  0.020  1.090
 L0Z  C34  H27  single    0.970  0.020  1.090
 L0Z  C33  H28  single    0.970  0.020  1.090
 L0Z  C33  H29  single    0.970  0.020  1.090
 L0Z  C33  H30  single    0.970  0.020  1.090
 L0Z  N5   H31  single    0.860  0.020  1.020
 L0Z  C4   H32  single    0.930  0.020  1.080
 L0Z  C5   H33  single    0.930  0.020  1.080
 L0Z  C    H34  single    0.970  0.020  1.090
 L0Z  C    H35  single    0.970  0.020  1.090
 L0Z  C    H36  single    0.970  0.020  1.090
 L0Z  C8   H37  single    0.930  0.020  1.080
 L0Z  N2   H38  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
 L0Z  C    C1   C6   122.39  3.000
 L0Z  C    C1   C2   119.71  3.000
 L0Z  C6   C1   C2   117.88  3.000
 L0Z  N5   C2   C3   120.03  3.000
 L0Z  N5   C2   C1   118.71  3.000
 L0Z  C3   C2   C1   121.24  3.000
 L0Z  H1   C3   C4   119.91  3.000
 L0Z  H1   C3   C2   120.12  3.000
 L0Z  C4   C3   C2   119.97  3.000
 L0Z  H2   C11  C10  126.04  3.000
 L0Z  H2   C11  C12  127.15  3.000
 L0Z  C10  C11  C12  106.78  3.000
 L0Z  C9   C12  C7   115.50  3.000
 L0Z  C9   C12  C11  106.93  3.000
 L0Z  C7   C12  C11  137.58  3.000
 L0Z  C10  C13  C18  121.82  3.000
 L0Z  C18  C13  C14  118.47  3.000
 L0Z  C10  C13  C14  119.71  3.000
 L0Z  H3   C14  C15  119.02  3.000
 L0Z  H3   C14  C13  120.26  3.000
 L0Z  C15  C14  C13  120.71  3.000
 L0Z  H4   C15  C16  120.31  3.000
 L0Z  H4   C15  C14  119.13  3.000
 L0Z  C16  C15  C14  120.57  3.000
 L0Z  C19  C16  C17  119.46  3.000
 L0Z  C19  C16  C15  121.26  3.000
 L0Z  C17  C16  C15  119.01  3.000
 L0Z  H5   C17  C18  119.28  3.000
 L0Z  H5   C17  C16  120.23  3.000
 L0Z  C18  C17  C16  120.49  3.000
 L0Z  H6   C18  C17  118.34  3.000
 L0Z  H6   C18  C13  120.90  3.000
 L0Z  C17  C18  C13  120.74  3.000
 L0Z  N3   C19  O    123.34  3.000
 L0Z  N3   C19  C16  117.67  3.000
 L0Z  O    C19  C16  118.94  3.000
 L0Z  H8   C20  H7   107.98  3.000
 L0Z  H8   C20  N3   108.14  3.000
 L0Z  H7   C20  N3   109.75  3.000
 L0Z  H8   C20  C21  109.51  3.000
 L0Z  H7   C20  C21  110.39  3.000
 L0Z  N3   C20  C21  111.00  3.000
 L0Z  H10  C21  H9   107.06  3.000
 L0Z  H10  C21  N4   111.85  3.000
 L0Z  H9   C21  N4   109.18  3.000
 L0Z  H10  C21  C20  109.40  3.000
 L0Z  H9   C21  C20  108.73  3.000
 L0Z  N4   C21  C20  110.53  3.000
 L0Z  H13  C22  H12  107.94  3.000
 L0Z  H13  C22  H11  107.84  3.000
 L0Z  H12  C22  H11  107.86  3.000
 L0Z  H13  C22  N4   109.96  3.000
 L0Z  H12  C22  N4   110.02  3.000
 L0Z  H11  C22  N4   113.05  3.000
 L0Z  H15  C23  H14  107.06  3.000
 L0Z  H15  C23  N4   109.24  3.000
 L0Z  H14  C23  N4   111.81  3.000
 L0Z  H15  C23  C24  108.41  3.000
 L0Z  H14  C23  C24  109.00  3.000
 L0Z  N4   C23  C24  111.17  3.000
 L0Z  H17  C24  H16  107.79  3.000
 L0Z  H17  C24  N3   110.75  3.000
 L0Z  H16  C24  N3   109.34  3.000
 L0Z  H17  C24  C23  108.81  3.000
 L0Z  H16  C24  C23  109.94  3.000
 L0Z  N3   C24  C23  110.18  3.000
 L0Z  N5   C25  C26  115.85  3.000
 L0Z  C26  C25  O1   121.47  3.000
 L0Z  N5   C25  O1   122.68  3.000
 L0Z  C31  C26  C27  118.18  3.000
 L0Z  C31  C26  C25  118.09  3.000
 L0Z  C27  C26  C25  123.71  3.000
 L0Z  H18  C27  C28  117.94  3.000
 L0Z  H18  C27  C26  121.46  3.000
 L0Z  C28  C27  C26  120.58  3.000
 L0Z  H19  C28  C29  120.07  3.000
 L0Z  H19  C28  C27  118.21  3.000
 L0Z  C29  C28  C27  121.72  3.000
 L0Z  C32  C29  C30  123.03  3.000
 L0Z  C32  C29  C28  119.78  3.000
 L0Z  C30  C29  C28  117.19  3.000
 L0Z  H20  C30  C31  118.03  3.000
 L0Z  H20  C30  C29  120.55  3.000
 L0Z  C31  C30  C29  121.42  3.000
 L0Z  H21  C31  C30  119.31  3.000
 L0Z  H21  C31  C26  119.78  3.000
 L0Z  C30  C31  C26  120.90  3.000
 L0Z  C33  C32  C34  108.13  3.000
 L0Z  C34  C32  C35  108.49  3.000
 L0Z  C33  C32  C35  109.60  3.000
 L0Z  C34  C32  C29  112.37  3.000
 L0Z  C35  C32  C29  108.60  3.000
 L0Z  C33  C32  C29  109.62  3.000
 L0Z  H24  C35  H23  107.64  3.000
 L0Z  H24  C35  H22  107.93  3.000
 L0Z  H23  C35  H22  107.83  3.000
 L0Z  H24  C35  C32  111.97  3.000
 L0Z  H23  C35  C32  110.33  3.000
 L0Z  H22  C35  C32  110.99  3.000
 L0Z  H27  C34  H26  107.17  3.000
 L0Z  H27  C34  H25  108.11  3.000
 L0Z  H26  C34  H25  107.53  3.000
 L0Z  H27  C34  C32  112.37  3.000
 L0Z  H26  C34  C32  109.45  3.000
 L0Z  H25  C34  C32  111.99  3.000
 L0Z  H30  C33  H29  107.81  3.000
 L0Z  H30  C33  H28  107.94  3.000
 L0Z  H29  C33  H28  107.39  3.000
 L0Z  H30  C33  C32  111.17  3.000
 L0Z  H29  C33  C32  110.02  3.000
 L0Z  H28  C33  C32  112.34  3.000
 L0Z  H31  N5   C25  118.18  3.000
 L0Z  H31  N5   C2   116.55  3.000
 L0Z  C25  N5   C2   124.84  3.000
 L0Z  H32  C4   C5   120.20  3.000
 L0Z  H32  C4   C3   120.02  3.000
 L0Z  C5   C4   C3   119.77  3.000
 L0Z  H33  C5   C6   119.63  3.000
 L0Z  H33  C5   C4   119.82  3.000
 L0Z  C6   C5   C4   120.52  3.000
 L0Z  C7   C6   C5   117.52  3.000
 L0Z  C7   C6   C1   121.91  3.000
 L0Z  C5   C6   C1   120.56  3.000
 L0Z  H36  C    H35  107.51  3.000
 L0Z  H36  C    H34  107.41  3.000
 L0Z  H35  C    H34  106.95  3.000
 L0Z  H36  C    C1   110.82  3.000
 L0Z  H35  C    C1   112.02  3.000
 L0Z  H34  C    C1   111.89  3.000
 L0Z  N    C7   C6   118.51  3.000
 L0Z  C6   C7   C12  121.85  3.000
 L0Z  N    C7   C12  119.62  3.000
 L0Z  N2   C9   N1   126.99  3.000
 L0Z  N2   C9   C12  107.84  3.000
 L0Z  N1   C9   C12  125.18  3.000
 L0Z  C8   N1   C9   113.42  3.000
 L0Z  H37  C8   N    116.13  3.000
 L0Z  H37  C8   N1   116.44  3.000
 L0Z  N    C8   N1   127.43  3.000
 L0Z  C8   N    C7   118.85  3.000
 L0Z  N2   C10  C13  122.06  3.000
 L0Z  C13  C10  C11  128.87  3.000
 L0Z  N2   C10  C11  109.07  3.000
 L0Z  H38  N2   C10  126.10  3.000
 L0Z  H38  N2   C9   124.37  3.000
 L0Z  C10  N2   C9   109.39  3.000
 L0Z  C24  N3   C20  112.87  3.000
 L0Z  C24  N3   C19  125.46  3.000
 L0Z  C20  N3   C19  120.94  3.000
 L0Z  C23  N4   C22  111.59  3.000
 L0Z  C22  N4   C21  111.55  3.000
 L0Z  C23  N4   C21  110.37  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
 L0Z  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 L0Z  CONST_04  C4   C3   C2   C1     0.00   0.0  0
 L0Z  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 L0Z  CONST_06  C5   C6   C1   C2     0.00   0.0  0
 L0Z  CONST_07  C7   C6   C1   C2   180.00   0.0  0
 L0Z  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 L0Z  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 L0Z  CONST_10  N    C7   C12  C11  180.00   0.0  0
 L0Z  CONST_11  C6   C7   C12  C11    0.00   0.0  0
 L0Z  CONST_12  N1   C9   C12  C11  180.00   0.0  0
 L0Z  CONST_13  N2   C9   C12  C11    0.00   0.0  0
 L0Z  CONST_14  C9   N2   C10  C11    0.00   0.0  0
 L0Z  CONST_17  C8   N    C7   C12    0.00   0.0  0
 L0Z  CONST_19  C8   N1   C9   C12    0.00   0.0  0
 L0Z  CONST_20  C10  N2   C9   C12    0.00   0.0  0
 L0Z  CONST_21  N2   C10  C11  C12    0.00   0.0  0
 L0Z  CONST_22  C13  C10  C11  C12  180.00   0.0  0
 L0Z  CONST_23  C9   N2   C10  C13  180.00   0.0  0
 L0Z  CONST_24  C16  C15  C14  C13    0.00   0.0  0
 L0Z  CONST_25  C16  C17  C18  C13    0.00   0.0  0
 L0Z  CONST_27  C17  C18  C13  C14    0.00   0.0  0
 L0Z  CONST_28  C17  C16  C15  C14    0.00   0.0  0
 L0Z  CONST_29  C10  C13  C14  C15  180.00   0.0  0
 L0Z  CONST_30  C18  C13  C14  C15    0.00   0.0  0
 L0Z  CONST_31  C18  C17  C16  C15    0.00   0.0  0
 L0Z  CONST_32  C10  C13  C18  C17  180.00   0.0  0
 L0Z  CONST_34  C29  C28  C27  C26    0.00   0.0  0
 L0Z  CONST_35  C29  C30  C31  C26    0.00   0.0  0
 L0Z  CONST_36  C30  C31  C26  C27    0.00   0.0  0
 L0Z  CONST_37  C30  C29  C28  C27    0.00   0.0  0
 L0Z  CONST_38  C31  C26  C27  C28    0.00   0.0  0
 L0Z  CONST_39  C31  C30  C29  C28    0.00   0.0  0
 L0Z  CONST_40  C7   C6   C5   C4   180.00   0.0  0
 L0Z  CONST_42  C8   N    C7   C6   180.00   0.0  0
 L0Z  CONST_43  C9   C12  C7   C6   180.00   0.0  0
 L0Z  CONST_44  N1   C8   N    C7     0.00   0.0  0
 L0Z  CONST_45  N1   C9   C12  C7     0.00   0.0  0
 L0Z  CONST_46  N2   C9   C12  C7   180.00   0.0  0
 L0Z  CONST_47  C10  C11  C12  C7   180.00   0.0  0
 L0Z  CONST_48  N    C8   N1   C9     0.00   0.0  0
 L0Z  CONST_49  N    C7   C12  C9     0.00   0.0  0
 L0Z  CONST_50  C10  C11  C12  C9     0.00   0.0  0
 L0Z  CONST_51  C10  N2   C9   N1   180.00   0.0  0
 L0Z  CONST_52  N2   C9   N1   C8   180.00   0.0  0
 L0Z  CONST_53  C    C1   C2   C3   180.00   0.0  0
 L0Z  CONST_54  C19  C16  C15  C14  180.00   0.0  0
 L0Z  CONST_55  C19  C16  C17  C18  180.00   0.0  0
 L0Z  CONST_56  C28  C27  C26  C25  180.00   0.0  0
 L0Z  CONST_57  C30  C31  C26  C25  180.00   0.0  0
 L0Z  CONST_58  C32  C29  C28  C27  180.00   0.0  0
 L0Z  CONST_59  C32  C29  C30  C31  180.00   0.0  0
 L0Z  CONST_60  C4   C3   C2   N5   180.00   0.0  0
 L0Z  CONST_61  C6   C1   C2   N5   180.00   0.0  0
 L0Z  CONST_62  C    C1   C6   C5   180.00   0.0  0
 L0Z  CONST_63  C7   C6   C1   C      0.00   0.0  0
 L0Z  CONST_64  C20  N3   C19  C16  180.00   0.0  0
 L0Z  CONST_66  H33  C5   C6   C1   180.00   0.0  0
 L0Z  CONST_67  H1   C3   C2   C1   180.00   0.0  0
 L0Z  CONST_68  H32  C4   C3   C2   180.00   0.0  0
 L0Z  CONST_69  H38  N2   C10  C11  180.00   0.0  0
 L0Z  CONST_70  H2   C11  C10  C13    0.00   0.0  0
 L0Z  CONST_71  H4   C15  C14  C13  180.00   0.0  0
 L0Z  CONST_72  H5   C17  C18  C13  180.00   0.0  0
 L0Z  CONST_73  H6   C18  C13  C14  180.00   0.0  0
 L0Z  CONST_74  H3   C14  C15  C16  180.00   0.0  0
 L0Z  CONST_75  H19  C28  C27  C26  180.00   0.0  0
 L0Z  CONST_76  H20  C30  C31  C26  180.00   0.0  0
 L0Z  CONST_77  H21  C31  C26  C27  180.00   0.0  0
 L0Z  CONST_78  H18  C27  C28  C29  180.00   0.0  0
 L0Z  CONST_79  H37  C8   N    C7   180.00   0.0  0
 L0Z  CONST_80  C26  C25  N5   C2   180.00   0.0  0
 L0Z  CONST_81  O    C19  N3   C20    0.00   0.0  0
 L0Z  CONST_86  O1   C25  N5   C2     0.00   0.0  0
 L0Z  Var_01    C23  C24  N3   C20   53.41  30.0  1
 L0Z  Var_02    C23  N4   C21  C20  -58.34  30.0  1
 L0Z  Var_03    C24  N3   C20  C21  -53.74  30.0  1
 L0Z  Var_04    C24  C23  N4   C21   58.84  30.0  1
 L0Z  Var_05    N4   C21  C20  N3    55.48  30.0  1
 L0Z  Var_06    N4   C23  C24  N3   -55.69  30.0  1
 L0Z  Var_07    N3   C19  C16  C15  -53.21  30.0  2
 L0Z  Var_08    C27  C26  C25  O1   161.89  30.0  2
 L0Z  Var_09    C33  C32  C29  C28  -56.29  30.0  2
 L0Z  Var_10    H34  C    C1   C2    81.63  30.0  2
 L0Z  Var_11    H11  C22  N4   C21   61.81  30.0  3
 L0Z  Var_12    H28  C33  C32  C29   59.68  30.0  3
 L0Z  Var_13    H22  C35  C32  C29   60.27  30.0  3
 L0Z  Var_14    H25  C34  C32  C29   59.63  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
 L0Z  plan-1  C13  0.020
 L0Z  plan-1  C14  0.020
 L0Z  plan-1  C15  0.020
 L0Z  plan-1  C16  0.020
 L0Z  plan-1  C17  0.020
 L0Z  plan-1  C18  0.020
 L0Z  plan-1  C19  0.020
 L0Z  plan-1  C10  0.020
 L0Z  plan-1  H3   0.020
 L0Z  plan-1  H4   0.020
 L0Z  plan-1  H5   0.020
 L0Z  plan-1  H6   0.020
 L0Z  plan-2  C25  0.020
 L0Z  plan-2  C26  0.020
 L0Z  plan-2  C27  0.020
 L0Z  plan-2  C28  0.020
 L0Z  plan-2  C29  0.020
 L0Z  plan-2  C30  0.020
 L0Z  plan-2  C31  0.020
 L0Z  plan-2  C32  0.020
 L0Z  plan-2  H18  0.020
 L0Z  plan-2  H19  0.020
 L0Z  plan-2  H20  0.020
 L0Z  plan-2  H21  0.020
 L0Z  plan-3  C1   0.020
 L0Z  plan-3  C2   0.020
 L0Z  plan-3  C3   0.020
 L0Z  plan-3  N5   0.020
 L0Z  plan-3  C4   0.020
 L0Z  plan-3  C5   0.020
 L0Z  plan-3  C6   0.020
 L0Z  plan-3  C    0.020
 L0Z  plan-3  C7   0.020
 L0Z  plan-3  H1   0.020
 L0Z  plan-3  H32  0.020
 L0Z  plan-3  H33  0.020
 L0Z  plan-4  C11  0.020
 L0Z  plan-4  C12  0.020
 L0Z  plan-4  C13  0.020
 L0Z  plan-4  C6   0.020
 L0Z  plan-4  C7   0.020
 L0Z  plan-4  C9   0.020
 L0Z  plan-4  N1   0.020
 L0Z  plan-4  C8   0.020
 L0Z  plan-4  N    0.020
 L0Z  plan-4  C10  0.020
 L0Z  plan-4  N2   0.020
 L0Z  plan-4  H2   0.020
 L0Z  plan-4  H37  0.020
 L0Z  plan-4  H38  0.020
 L0Z  plan-5  C2   0.020
 L0Z  plan-5  O1   0.020
 L0Z  plan-5  C25  0.020
 L0Z  plan-5  C26  0.020
 L0Z  plan-5  N5   0.020
 L0Z  plan-5  H31  0.020
 L0Z  plan-6  C16  0.020
 L0Z  plan-6  C19  0.020
 L0Z  plan-6  C20  0.020
 L0Z  plan-6  C24  0.020
 L0Z  plan-6  O    0.020
 L0Z  plan-6  N3   0.020

