# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 22:29:08 2022
#   Inital geometry file: a 150 line input string
#   Ligand name: (4-{[1-(2,2-dimethylpropyl)-1H-benzimidazol-2-yl]methyl}piperazin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(c1C)C(=O)N2CCN(CC2)Cc3nc4ccccc4n3CC(C)(C)C
#
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
 60I  60I  "[4-[[3-(2,2-dimethylpropyl)-1~{H}-benzimidazol-2-yl]methyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone"  ligand  65  31  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_60I
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
 60I  N    N  NR5   0  -0.321  186.0246  131.7203  30.5199
 60I  C    C  CH3   0  -0.744  185.5463  129.8686  33.5084
 60I  O    O  O     0  -0.482  182.7729  129.0276  30.4260
 60I  C1   C  CR5   0   0.284  185.5572  130.4143  32.1218
 60I  C10  C  CH2   0  -0.329  185.6460  127.1858  31.4946
 60I  C11  C  CH2   0  -0.387  185.3314  123.9680  29.6039
 60I  C12  C  CR5   0   0.425  184.5895  122.7072  29.9044
 60I  C13  C  CR56  0   0.126  183.1940  121.1034  29.7594
 60I  C14  C  CR16  0  -0.332  182.2031  120.2014  29.3720
 60I  C15  C  CR16  0  -0.273  181.8367  119.2155  30.2694
 60I  C16  C  CR16  0  -0.274  182.4381  119.1250  31.5340
 60I  C17  C  CR16  0  -0.304  183.4289  120.0058  31.9309
 60I  C18  C  CR56  0   0.333  183.8043  120.9866  31.0177
 60I  C2   C  CR5   0  -0.393  184.8702  129.9343  30.9823
 60I  C20  C  CT    0  -0.099  186.9506  121.5779  32.2089
 60I  C21  C  CH3   0  -0.659  187.7900  121.9266  30.9819
 60I  C22  C  CH3   0  -0.639  187.6802  122.0555  33.4665
 60I  C23  C  CH3   0  -0.650  186.7723  120.0626  32.2774
 60I  C3   C  CR5   0   0.459  185.1901  130.8225  29.9705
 60I  C4   C  CH3   0  -0.523  186.6202  132.8600  29.8653
 60I  C5   C  CH3   0  -0.743  184.7915  130.8693  28.5405
 60I  C6   C  C     0   0.473  183.8901  128.8323  30.8909
 60I  C7   C  CH2   0  -0.322  183.3285  126.5301  31.4683
 60I  C8   C  CH2   0  -0.286  183.6326  125.4790  30.4145
 60I  C9   C  CH2   0  -0.269  185.9332  126.1328  30.4355
 60I  N1   N  N     0  -0.305  186.2416  131.4990  31.8200
 60I  N2   N  NT    0  -0.453  184.2692  127.6313  31.3936
 60I  N3   N  NT    0  -0.425  185.0059  125.0230  30.5449
 60I  N4   N  N     0  -0.470  183.7057  122.1890  29.0943
 60I  N5   N  NR5   0  -0.533  184.7145  122.0154  31.0778
 60I  H2   H  HCH3  0   0.253  185.9194  130.6094  34.2136
 60I  H1   H  HCH3  0   0.246  184.5402  129.5834  33.8147
 60I  H3   H  HCH3  0   0.249  186.1742  128.9808  33.5996
 60I  H16  H  HCH2  0   0.244  185.8191  126.7667  32.4899
 60I  H17  H  HCH2  0   0.276  186.3280  128.0211  31.3590
 60I  H19  H  HCH2  0   0.277  186.4074  123.7920  29.6465
 60I  H18  H  HCH2  0   0.245  185.0981  124.2429  28.5650
 60I  H20  H  HCR6  0   0.250  181.7306  120.2813  28.4012
 60I  H21  H  HCR6  0   0.248  181.0678  118.5035  29.9990
 60I  H22  H  HCR6  0   0.251  182.1184  118.3488  32.2171
 60I  H23  H  HCR6  0   0.266  183.8828  119.9255  32.9093
 60I  H24  H  HCH2  0   0.273  185.7629  123.3892  32.1959
 60I  H25  H  HCH2  0   0.262  185.0507  122.0759  33.1107
 60I  H28  H  HCH3  0   0.228  187.9860  122.9991  30.9216
 60I  H26  H  HCH3  0   0.238  188.7558  121.4207  31.0331
 60I  H27  H  HCH3  0   0.231  187.3092  121.6108  30.0538
 60I  H29  H  HCH3  0   0.227  187.1184  121.8119  34.3707
 60I  H30  H  HCH3  0   0.232  188.6585  121.5789  33.5450
 60I  H31  H  HCH3  0   0.227  187.8384  123.1360  33.4494
 60I  H33  H  HCH3  0   0.227  186.2083  119.7639  33.1633
 60I  H34  H  HCH3  0   0.232  186.2580  119.6701  31.3990
 60I  H32  H  HCH3  0   0.233  187.7465  119.5724  32.3303
 60I  H6   H  HCH3  0   0.271  187.3728  133.2783  30.5260
 60I  H4   H  HCH3  0   0.258  187.0973  132.5606  28.9338
 60I  H5   H  HCH3  0   0.256  185.8732  133.6235  29.6485
 60I  H7   H  HCH3  0   0.259  185.6618  130.8299  27.8834
 60I  H8   H  HCH3  0   0.265  184.1453  130.0312  28.2954
 60I  H9   H  HCH3  0   0.259  184.2494  131.7874  28.3075
 60I  H11  H  HCH2  0   0.265  182.3139  126.9005  31.3501
 60I  H10  H  HCH2  0   0.248  183.4096  126.0792  32.4618
 60I  H13  H  HCH2  0   0.207  183.4367  125.8926  29.4110
 60I  H12  H  HCH2  0   0.254  182.9508  124.6380  30.5550
 60I  H14  H  HCH2  0   0.251  186.9508  125.7616  30.5774
 60I  H15  H  HCH2  0   0.206  185.8924  126.6070  29.4401
 60I  C19  C  CH2   0  -0.294  185.5965  122.3120  32.1939

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
 60I  C5   C3   single    1.485  0.020  1.485
 60I  N4   C13  aromatic  1.372  0.020  1.372
 60I  N4   C12  aromatic  1.306  0.020  1.306
 60I  C14  C13  aromatic  1.395  0.020  1.395
 60I  C14  C15  aromatic  1.383  0.020  1.383
 60I  C4   N    single    1.443  0.020  1.443
 60I  C11  C12  single    1.493  0.020  1.493
 60I  C11  N3   single    1.451  0.020  1.451
 60I  C3   N    aromatic  1.343  0.020  1.343
 60I  C3   C2   aromatic  1.384  0.020  1.384
 60I  C13  C18  aromatic  1.403  0.020  1.403
 60I  C8   N3   single    1.453  0.020  1.453
 60I  C8   C7   single    1.519  0.020  1.519
 60I  C12  N5   aromatic  1.368  0.020  1.368
 60I  O    C6   double    1.226  0.020  1.226
 60I  N    N1   aromatic  1.337  0.020  1.337
 60I  C15  C16  aromatic  1.403  0.020  1.403
 60I  N3   C9   single    1.450  0.020  1.450
 60I  C6   C2   single    1.478  0.020  1.478
 60I  C6   N2   single    1.356  0.020  1.356
 60I  C9   C10  single    1.521  0.020  1.521
 60I  C2   C1   aromatic  1.415  0.020  1.415
 60I  C21  C20  single    1.527  0.020  1.527
 60I  C7   N2   single    1.450  0.020  1.450
 60I  N2   C10  single    1.451  0.020  1.451
 60I  C18  N5   aromatic  1.375  0.020  1.375
 60I  C18  C17  aromatic  1.392  0.020  1.392
 60I  N5   C19  single    1.453  0.020  1.453
 60I  N1   C1   aromatic  1.318  0.020  1.318
 60I  C16  C17  aromatic  1.384  0.020  1.384
 60I  C23  C20  single    1.527  0.020  1.527
 60I  C1   C    single    1.490  0.020  1.490
 60I  C20  C19  single    1.540  0.020  1.540
 60I  C20  C22  single    1.530  0.020  1.530
 60I  C    H2   single    0.970  0.020  1.090
 60I  C    H1   single    0.970  0.020  1.090
 60I  C    H3   single    0.970  0.020  1.090
 60I  C10  H16  single    0.970  0.020  1.090
 60I  C10  H17  single    0.970  0.020  1.090
 60I  C11  H19  single    0.970  0.020  1.090
 60I  C11  H18  single    0.970  0.020  1.090
 60I  C14  H20  single    0.930  0.020  1.080
 60I  C15  H21  single    0.930  0.020  1.080
 60I  C16  H22  single    0.930  0.020  1.080
 60I  C17  H23  single    0.930  0.020  1.080
 60I  C19  H24  single    0.970  0.020  1.090
 60I  C19  H25  single    0.970  0.020  1.090
 60I  C21  H28  single    0.970  0.020  1.090
 60I  C21  H26  single    0.970  0.020  1.090
 60I  C21  H27  single    0.970  0.020  1.090
 60I  C22  H29  single    0.970  0.020  1.090
 60I  C22  H30  single    0.970  0.020  1.090
 60I  C22  H31  single    0.970  0.020  1.090
 60I  C23  H33  single    0.970  0.020  1.090
 60I  C23  H34  single    0.970  0.020  1.090
 60I  C23  H32  single    0.970  0.020  1.090
 60I  C4   H6   single    0.970  0.020  1.090
 60I  C4   H4   single    0.970  0.020  1.090
 60I  C4   H5   single    0.970  0.020  1.090
 60I  C5   H7   single    0.970  0.020  1.090
 60I  C5   H8   single    0.970  0.020  1.090
 60I  C5   H9   single    0.970  0.020  1.090
 60I  C7   H11  single    0.970  0.020  1.090
 60I  C7   H10  single    0.970  0.020  1.090
 60I  C8   H13  single    0.970  0.020  1.090
 60I  C8   H12  single    0.970  0.020  1.090
 60I  C9   H14  single    0.970  0.020  1.090
 60I  C9   H15  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
 60I  N1   N    C4   120.33  3.000
 60I  N1   N    C3   112.83  3.000
 60I  C4   N    C3   126.78  3.000
 60I  H3   C    H1   107.15  3.000
 60I  H3   C    H2   107.59  3.000
 60I  H1   C    H2   108.21  3.000
 60I  H3   C    C1   111.80  3.000
 60I  H1   C    C1   111.36  3.000
 60I  H2   C    C1   110.55  3.000
 60I  N1   C1   C2   110.31  3.000
 60I  N1   C1   C    121.23  3.000
 60I  C2   C1   C    128.44  3.000
 60I  H17  C10  H16  107.98  3.000
 60I  H17  C10  N2   110.54  3.000
 60I  H16  C10  N2   109.35  3.000
 60I  H17  C10  C9   109.07  3.000
 60I  H16  C10  C9   109.79  3.000
 60I  N2   C10  C9   110.08  3.000
 60I  H18  C11  H19  106.65  3.000
 60I  H18  C11  N3   112.54  3.000
 60I  H19  C11  N3   108.25  3.000
 60I  H18  C11  C12  107.20  3.000
 60I  H19  C11  C12  110.24  3.000
 60I  N3   C11  C12  111.84  3.000
 60I  N5   C12  N4   113.16  3.000
 60I  N5   C12  C11  123.65  3.000
 60I  N4   C12  C11  123.11  3.000
 60I  N4   C13  C18  109.77  3.000
 60I  C18  C13  C14  120.27  3.000
 60I  N4   C13  C14  129.94  3.000
 60I  H20  C14  C15  121.27  3.000
 60I  H20  C14  C13  120.75  3.000
 60I  C15  C14  C13  117.98  3.000
 60I  H21  C15  C16  119.16  3.000
 60I  H21  C15  C14  119.69  3.000
 60I  C16  C15  C14  121.15  3.000
 60I  H22  C16  C17  119.14  3.000
 60I  H22  C16  C15  119.24  3.000
 60I  C17  C16  C15  121.62  3.000
 60I  H23  C17  C18  122.19  3.000
 60I  H23  C17  C16  120.84  3.000
 60I  C18  C17  C16  116.96  3.000
 60I  N5   C18  C17  132.62  3.000
 60I  C17  C18  C13  121.99  3.000
 60I  N5   C18  C13  105.35  3.000
 60I  C6   C2   C3   125.93  3.000
 60I  C6   C2   C1   128.69  3.000
 60I  C3   C2   C1   105.00  3.000
 60I  C23  C20  C22  109.17  3.000
 60I  C22  C20  C21  109.09  3.000
 60I  C23  C20  C21  109.07  3.000
 60I  C22  C20  C19  106.16  3.000
 60I  C23  C20  C19  111.75  3.000
 60I  C21  C20  C19  111.51  3.000
 60I  H27  C21  H26  107.19  3.000
 60I  H27  C21  H28  108.43  3.000
 60I  H26  C21  H28  107.40  3.000
 60I  H27  C21  C20  112.01  3.000
 60I  H26  C21  C20  110.05  3.000
 60I  H28  C21  C20  111.55  3.000
 60I  H31  C22  H30  107.66  3.000
 60I  H31  C22  H29  107.95  3.000
 60I  H30  C22  H29  107.72  3.000
 60I  H31  C22  C20  111.41  3.000
 60I  H30  C22  C20  110.50  3.000
 60I  H29  C22  C20  111.44  3.000
 60I  H32  C23  H34  107.35  3.000
 60I  H32  C23  H33  107.39  3.000
 60I  H34  C23  H33  108.15  3.000
 60I  H32  C23  C20  110.08  3.000
 60I  H34  C23  C20  112.08  3.000
 60I  H33  C23  C20  111.60  3.000
 60I  C5   C3   C2   131.47  3.000
 60I  C2   C3   N    105.88  3.000
 60I  C5   C3   N    122.65  3.000
 60I  H5   C4   H4   108.83  3.000
 60I  H5   C4   H6   109.04  3.000
 60I  H4   C4   H6   108.85  3.000
 60I  H5   C4   N    111.14  3.000
 60I  H4   C4   N    110.60  3.000
 60I  H6   C4   N    108.33  3.000
 60I  H9   C5   H8   107.78  3.000
 60I  H9   C5   H7   107.34  3.000
 60I  H8   C5   H7   108.10  3.000
 60I  H9   C5   C3   111.43  3.000
 60I  H8   C5   C3   110.64  3.000
 60I  H7   C5   C3   111.39  3.000
 60I  N2   C6   C2   116.88  3.000
 60I  N2   C6   O    122.45  3.000
 60I  C2   C6   O    120.61  3.000
 60I  H10  C7   H11  107.97  3.000
 60I  H10  C7   N2   108.15  3.000
 60I  H11  C7   N2   109.95  3.000
 60I  H10  C7   C8   109.26  3.000
 60I  H11  C7   C8   110.33  3.000
 60I  N2   C7   C8   111.09  3.000
 60I  H12  C8   H13  107.15  3.000
 60I  H12  C8   N3   109.69  3.000
 60I  H13  C8   N3   111.55  3.000
 60I  H12  C8   C7   108.59  3.000
 60I  H13  C8   C7   109.64  3.000
 60I  N3   C8   C7   110.13  3.000
 60I  H15  C9   H14  107.32  3.000
 60I  H15  C9   N3   111.92  3.000
 60I  H14  C9   N3   109.01  3.000
 60I  H15  C9   C10  108.89  3.000
 60I  H14  C9   C10  108.71  3.000
 60I  N3   C9   C10  110.89  3.000
 60I  C1   N1   N    105.95  3.000
 60I  C7   N2   C6   120.68  3.000
 60I  C7   N2   C10  112.27  3.000
 60I  C6   N2   C10  124.27  3.000
 60I  C9   N3   C8   110.94  3.000
 60I  C9   N3   C11  111.35  3.000
 60I  C8   N3   C11  112.47  3.000
 60I  C13  N4   C12  105.40  3.000
 60I  C19  N5   C18  126.02  3.000
 60I  C19  N5   C12  127.67  3.000
 60I  C18  N5   C12  106.29  3.000
 60I  H25  C19  H24  106.75  3.000
 60I  H25  C19  N5   107.29  3.000
 60I  H24  C19  N5   107.20  3.000
 60I  H25  C19  C20  109.14  3.000
 60I  H24  C19  C20  109.67  3.000
 60I  N5   C19  C20  116.35  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
 60I  CONST_01  C1   C2   C3   N       0.00   0.0  0
 60I  CONST_02  C2   C1   N1   N       0.00   0.0  0
 60I  CONST_03  C3   N    N1   C1      0.00   0.0  0
 60I  CONST_04  C14  C13  N4   C12   180.00   0.0  0
 60I  CONST_05  C18  C13  N4   C12     0.00   0.0  0
 60I  CONST_06  C13  C18  N5   C12     0.00   0.0  0
 60I  CONST_07  C17  C18  N5   C12   180.00   0.0  0
 60I  CONST_08  N5   C12  N4   C13     0.00   0.0  0
 60I  CONST_09  C16  C15  C14  C13     0.00   0.0  0
 60I  CONST_10  C16  C17  C18  C13     0.00   0.0  0
 60I  CONST_11  N5   C18  C13  C14   180.00   0.0  0
 60I  CONST_12  C17  C18  C13  C14     0.00   0.0  0
 60I  CONST_13  C17  C16  C15  C14     0.00   0.0  0
 60I  CONST_14  N4   C13  C14  C15   180.00   0.0  0
 60I  CONST_15  C18  C13  C14  C15     0.00   0.0  0
 60I  CONST_16  C18  C17  C16  C15     0.00   0.0  0
 60I  CONST_17  N5   C18  C17  C16   180.00   0.0  0
 60I  CONST_18  N4   C13  C18  C17   180.00   0.0  0
 60I  CONST_19  N4   C12  N5   C18     0.00   0.0  0
 60I  CONST_20  N1   N    C3   C2      0.00   0.0  0
 60I  CONST_21  N1   C1   C2   C3      0.00   0.0  0
 60I  CONST_22  N5   C18  C13  N4      0.00   0.0  0
 60I  CONST_23  C6   C2   C3   N     180.00   0.0  0
 60I  CONST_24  C    C1   N1   N     180.00   0.0  0
 60I  CONST_25  C3   C2   C1   C     180.00   0.0  0
 60I  CONST_26  C5   C3   C2   C1    180.00   0.0  0
 60I  CONST_27  C4   N    N1   C1    180.00   0.0  0
 60I  CONST_28  C13  N4   C12  C11   180.00   0.0  0
 60I  CONST_29  C18  N5   C12  C11   180.00   0.0  0
 60I  CONST_30  C19  N5   C18  C13   180.00   0.0  0
 60I  CONST_31  C19  N5   C18  C17     0.00   0.0  0
 60I  CONST_32  N4   C12  N5   C19   180.00   0.0  0
 60I  CONST_33  C4   N    C3   C2    180.00   0.0  0
 60I  CONST_34  N1   N    C3   C5    180.00   0.0  0
 60I  CONST_35  N1   C1   C2   C6    180.00   0.0  0
 60I  CONST_37  C7   N2   C6   C2    180.00   0.0  0
 60I  CONST_38  H21  C15  C14  C13   180.00   0.0  0
 60I  CONST_39  H23  C17  C18  C13   180.00   0.0  0
 60I  CONST_40  H22  C16  C15  C14   180.00   0.0  0
 60I  CONST_41  H23  C17  C16  C15   180.00   0.0  0
 60I  CONST_42  H20  C14  C15  C16   180.00   0.0  0
 60I  CONST_43  H21  C15  C16  C17   180.00   0.0  0
 60I  CONST_44  H20  C14  C13  C18   180.00   0.0  0
 60I  CONST_45  H22  C16  C17  C18   180.00   0.0  0
 60I  CONST_46  H20  C14  C13  N4      0.00   0.0  0
 60I  CONST_47  H23  C17  C18  N5      0.00   0.0  0
 60I  CONST_48  C7   N2   C6   O       0.00   0.0  0
 60I  Var_01    C8   N3   C9   C10    58.13  30.0  1
 60I  Var_02    C8   C7   N2   C10   -55.38  30.0  1
 60I  Var_03    C9   N3   C8   C7    -57.42  30.0  1
 60I  Var_04    C9   C10  N2   C7     55.09  30.0  1
 60I  Var_05    N3   C8   C7   N2     55.67  30.0  1
 60I  Var_06    N3   C9   C10  N2    -56.13  30.0  1
 60I  Var_07    N2   C6   C2   C1    -53.25  30.0  2
 60I  Var_08    C11  N3   C9   C10  -175.79  30.0  1
 60I  Var_09    C7   C8   N3   C11   177.12  30.0  1
 60I  Var_10    C8   N3   C11  C12   -67.47  30.0  3
 60I  Var_11    C9   N3   C11  C12   167.30  30.0  3
 60I  Var_12    N2   C6   C2   C3    134.87  30.0  2
 60I  Var_13    C8   C7   N2   C6    106.51  30.0  1
 60I  Var_14    C9   C10  N2   C6   -106.04  30.0  1
 60I  Var_15    N4   C12  C11  N3    115.59  30.0  2
 60I  Var_16    N5   C12  C11  N3    -61.03  30.0  2
 60I  Var_17    H11  C7   N2   C10  -177.80  30.0  1
 60I  Var_18    H10  C7   N2   C10    64.52  30.0  1
 60I  Var_19    H16  C10  N2   C7    -65.60  30.0  1
 60I  Var_20    H17  C10  N2   C7    175.65  30.0  1
 60I  Var_21    H14  C9   N3   C8    177.77  30.0  1
 60I  Var_22    H15  C9   N3   C8    -63.68  30.0  1
 60I  Var_23    H13  C8   N3   C9     64.55  30.0  1
 60I  Var_24    H12  C8   N3   C9   -176.88  30.0  1
 60I  Var_25    H13  C8   C7   N2    -67.43  30.0  1
 60I  Var_26    H12  C8   C7   N2    175.80  30.0  1
 60I  Var_27    H14  C9   C10  N2   -175.95  30.0  1
 60I  Var_28    H15  C9   C10  N2     67.43  30.0  1
 60I  Var_29    H11  C7   C8   N3    177.87  30.0  1
 60I  Var_30    H10  C7   C8   N3    -63.57  30.0  1
 60I  Var_31    H16  C10  C9   N3     64.30  30.0  1
 60I  Var_32    H17  C10  C9   N3   -177.58  30.0  1
 60I  Var_33    C3   C2   C6   O     -47.85  30.0  2
 60I  Var_34    C1   C2   C6   O     124.02  30.0  2
 60I  Var_35    C20  C19  N5   C12   -94.73  30.0  2
 60I  Var_36    C20  C19  N5   C18    87.22  30.0  2
 60I  Var_37    H7   C5   C3   N      57.45  30.0  2
 60I  Var_38    H8   C5   C3   N     177.73  30.0  2
 60I  Var_39    H9   C5   C3   N     -62.38  30.0  2
 60I  Var_40    H13  C8   N3   C11   -60.91  30.0  1
 60I  Var_41    H12  C8   N3   C11    57.66  30.0  1
 60I  Var_42    H14  C9   N3   C11   -56.15  30.0  1
 60I  Var_43    H15  C9   N3   C11    62.40  30.0  1
 60I  Var_44    H24  C19  N5   C12    28.41  30.0  2
 60I  Var_45    H25  C19  N5   C12   142.76  30.0  2
 60I  Var_46    H24  C19  N5   C18  -149.65  30.0  2
 60I  Var_47    H25  C19  N5   C18   -35.29  30.0  2
 60I  Var_48    H7   C5   C3   C2   -121.06  30.0  2
 60I  Var_49    H8   C5   C3   C2     -0.79  30.0  2
 60I  Var_50    H9   C5   C3   C2    119.10  30.0  2
 60I  Var_51    H2   C    C1   C2   -162.89  30.0  2
 60I  Var_52    H1   C    C1   C2    -42.56  30.0  2
 60I  Var_53    H3   C    C1   C2     77.27  30.0  2
 60I  Var_54    H6   C4   N    C3   -170.17  30.0  2
 60I  Var_55    H4   C4   N    C3    -50.95  30.0  2
 60I  Var_56    H5   C4   N    C3     70.05  30.0  2
 60I  Var_57    H11  C7   N2   C6    -15.91  30.0  1
 60I  Var_58    H10  C7   N2   C6   -133.58  30.0  1
 60I  Var_59    H16  C10  N2   C6    133.27  30.0  1
 60I  Var_60    H17  C10  N2   C6     14.52  30.0  1
 60I  Var_61    H19  C11  N3   C8    170.89  30.0  1
 60I  Var_62    H18  C11  N3   C8     53.28  30.0  1
 60I  Var_63    H19  C11  N3   C9     45.66  30.0  1
 60I  Var_64    H18  C11  N3   C9    -71.95  30.0  1
 60I  Var_65    H6   C4   N    N1     12.54  30.0  2
 60I  Var_66    H4   C4   N    N1    131.76  30.0  2
 60I  Var_67    H5   C4   N    N1   -107.24  30.0  2
 60I  Var_68    H2   C    C1   N1     15.44  30.0  2
 60I  Var_69    H1   C    C1   N1    135.77  30.0  2
 60I  Var_70    H3   C    C1   N1   -104.40  30.0  2
 60I  Var_71    H19  C11  C12  N4   -123.92  30.0  2
 60I  Var_72    H18  C11  C12  N4     -8.21  30.0  2
 60I  Var_73    H19  C11  C12  N5     59.46  30.0  2
 60I  Var_74    H18  C11  C12  N5    175.16  30.0  2
 60I  Var_75    N5   C19  C20  C21    61.36  30.0  3
 60I  Var_76    N5   C19  C20  C22  -179.95  30.0  3
 60I  Var_77    N5   C19  C20  C23   -61.01  30.0  3
 60I  Var_78    H28  C21  C20  C19    59.01  30.0  3
 60I  Var_79    H26  C21  C20  C19   178.12  30.0  3
 60I  Var_80    H27  C21  C20  C19   -62.75  30.0  3
 60I  Var_81    H33  C23  C20  C19   -58.42  30.0  3
 60I  Var_82    H34  C23  C20  C19    63.05  30.0  3
 60I  Var_83    H32  C23  C20  C19  -177.56  30.0  3
 60I  Var_84    H29  C22  C20  C19    60.54  30.0  3
 60I  Var_85    H30  C22  C20  C19  -179.73  30.0  3
 60I  Var_86    H31  C22  C20  C19   -60.10  30.0  3
 60I  Var_87    H33  C23  C20  C21   177.83  30.0  3
 60I  Var_88    H34  C23  C20  C21   -60.71  30.0  3
 60I  Var_89    H32  C23  C20  C21    58.69  30.0  3
 60I  Var_90    H24  C19  C20  C21   -60.49  30.0  3
 60I  Var_91    H25  C19  C20  C21  -177.11  30.0  3
 60I  Var_92    H29  C22  C20  C21  -179.18  30.0  3
 60I  Var_93    H30  C22  C20  C21   -59.45  30.0  3
 60I  Var_94    H31  C22  C20  C21    60.18  30.0  3
 60I  Var_95    H28  C21  C20  C22   -57.92  30.0  3
 60I  Var_96    H26  C21  C20  C22    61.19  30.0  3
 60I  Var_97    H27  C21  C20  C22  -179.68  30.0  3
 60I  Var_98    H33  C23  C20  C22    58.72  30.0  3
 60I  Var_99    H34  C23  C20  C22  -179.82  30.0  3
 60I  Var_100   H32  C23  C20  C22   -60.42  30.0  3
 60I  Var_101   H24  C19  C20  C22    58.21  30.0  3
 60I  Var_102   H25  C19  C20  C22   -58.41  30.0  3
 60I  Var_103   H28  C21  C20  C23  -177.09  30.0  3
 60I  Var_104   H26  C21  C20  C23   -57.98  30.0  3
 60I  Var_105   H27  C21  C20  C23    61.15  30.0  3
 60I  Var_106   H24  C19  C20  C23   177.14  30.0  3
 60I  Var_107   H25  C19  C20  C23    60.52  30.0  3
 60I  Var_108   H29  C22  C20  C23   -60.07  30.0  3
 60I  Var_109   H30  C22  C20  C23    59.66  30.0  3
 60I  Var_110   H31  C22  C20  C23   179.29  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
 60I  plan-1  N    0.020
 60I  plan-1  C    0.020
 60I  plan-1  C1   0.020
 60I  plan-1  C2   0.020
 60I  plan-1  C3   0.020
 60I  plan-1  C4   0.020
 60I  plan-1  C5   0.020
 60I  plan-1  C6   0.020
 60I  plan-1  N1   0.020
 60I  plan-2  C11  0.020
 60I  plan-2  C12  0.020
 60I  plan-2  C13  0.020
 60I  plan-2  C14  0.020
 60I  plan-2  C15  0.020
 60I  plan-2  C16  0.020
 60I  plan-2  C17  0.020
 60I  plan-2  C18  0.020
 60I  plan-2  N4   0.020
 60I  plan-2  N5   0.020
 60I  plan-2  H20  0.020
 60I  plan-2  H21  0.020
 60I  plan-2  H22  0.020
 60I  plan-2  H23  0.020
 60I  plan-2  C19  0.020
 60I  plan-3  O    0.020
 60I  plan-3  C10  0.020
 60I  plan-3  C2   0.020
 60I  plan-3  C6   0.020
 60I  plan-3  C7   0.020
 60I  plan-3  N2   0.020

