# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:06:16 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cn2)C#Cc3ccc(cc3)c4cc(cnc4n5cnc6ccccc56)C(=O)NO
#
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
 2SZ  2SZ  6-(1H-benzimidazol-1-yl)-N-hydroxy-5-[4-({6-[(4-methylpiperazin-1-yl)methyl]pyridin-3-yl}ethynyl)phenyl]pyridine-3-carboxamide  ligand  70  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2SZ
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
 2SZ  C1   C  CH3   0  -0.473  11.8054  -1.6246   2.2501
 2SZ  N2   N  NT    0  -0.420  11.0172  -0.9149   1.2608
 2SZ  C3   C  CH2   0  -0.253  10.9348   0.4936   1.5522
 2SZ  C4   C  CH2   0  -0.276  10.1539   1.2250   0.4769
 2SZ  N5   N  NT    0  -0.428   8.8221   0.6678   0.3501
 2SZ  C6   C  CH2   0  -0.274   8.8994  -0.7449   0.0486
 2SZ  C7   C  CH2   0  -0.229   9.6921  -1.4720   1.1316
 2SZ  C8   C  CH2   0  -0.301   7.9950   1.3805  -0.5918
 2SZ  C9   C  CR6   0   0.200   6.5336   1.1089  -0.4028
 2SZ  C10  C  CR16  0  -0.300   6.0214   0.8813   0.8418
 2SZ  C11  C  CR16  0  -0.213   4.6646   0.6780   0.9811
 2SZ  C12  C  CR6   0  -0.085   3.8409   0.7249  -0.1516
 2SZ  C13  C  CR16  0  -0.150   4.4494   0.9839  -1.3768
 2SZ  N14  N  N     0  -0.393   5.7497   1.1630  -1.5031
 2SZ  C15  C  CSP   0   0.051   2.4330   0.5401  -0.0625
 2SZ  C16  C  CSP   0   0.133   1.2356   0.4048   0.0148
 2SZ  C17  C  CR6   0  -0.054  -0.1539   0.1136   0.0653
 2SZ  C18  C  CR16  0  -0.282  -0.7391  -0.3224   1.2646
 2SZ  C19  C  CR16  0  -0.237  -2.0910  -0.5945   1.3159
 2SZ  C20  C  CR6   0  -0.065  -2.8959  -0.4293   0.1962
 2SZ  C21  C  CR16  0  -0.185  -2.3107  -0.0103  -1.0017
 2SZ  C22  C  CR16  0  -0.261  -0.9576   0.2589  -1.0787
 2SZ  C23  C  CR6   0  -0.058  -4.3430  -0.7102   0.2786
 2SZ  C24  C  CR16  0  -0.046  -4.8066  -1.9388   0.7535
 2SZ  C25  C  CR6   0  -0.261  -6.1573  -2.2334   0.7432
 2SZ  C26  C  CR16  0  -0.034  -7.0166  -1.2798   0.2029
 2SZ  N27  N  N     0  -0.272  -6.6045  -0.0916  -0.2149
 2SZ  C28  C  CR6   0   0.429  -5.3209   0.1953  -0.1527
 2SZ  N29  N  NR5   0  -0.646  -4.9755   1.5009  -0.5663
 2SZ  C30  C  CR15  0   0.133  -4.1510   2.3728   0.1058
 2SZ  N31  N  N     0  -0.402  -4.0222   3.5282  -0.4802
 2SZ  C32  C  CR56  0   0.027  -4.8010   3.4405  -1.6249
 2SZ  C33  C  CR56  0   0.491  -5.4192   2.1772  -1.6994
 2SZ  C34  C  CR16  0  -0.340  -6.2399   1.8124  -2.7627
 2SZ  C35  C  CR16  0  -0.225  -6.4175   2.7589  -3.7550
 2SZ  C36  C  CR16  0  -0.285  -5.8180   4.0350  -3.6811
 2SZ  C37  C  CR16  0  -0.200  -5.0000   4.3837  -2.6234
 2SZ  C38  C  C     0   0.539  -6.6041  -3.5533   1.2519
 2SZ  O39  O  O     0  -0.347  -5.8672  -4.5314   1.2144
 2SZ  N40  N  NH1   0  -0.404  -7.8869  -3.5682   1.6869
 2SZ  O41  O  OH1   0  -0.478  -8.3736  -4.6780   2.2810
 2SZ  H1   H  HCH3  0   0.244  11.9172  -2.6717   2.1510
 2SZ  H2   H  HCH3  0   0.192  12.8003  -1.1847   2.2921
 2SZ  H3   H  HCH3  0   0.214  11.3690  -1.6111   3.2674
 2SZ  H5   H  HCH2  0   0.160  10.4628   0.6790   2.5228
 2SZ  H6   H  HCH2  0   0.256  11.9363   0.9063   1.5951
 2SZ  H7   H  HCH2  0   0.230  10.0591   2.2979   0.7444
 2SZ  H8   H  HCH2  0   0.212  10.7161   1.1783  -0.4796
 2SZ  H10  H  HCH2  0   0.160   7.8976  -1.1564   0.0101
 2SZ  H11  H  HCH2  0   0.179   9.3657  -0.9266  -0.9384
 2SZ  H12  H  HCH2  0   0.247   9.7823  -2.5329   0.8455
 2SZ  H13  H  HCH2  0   0.147   9.1256  -1.4215   2.0952
 2SZ  H14  H  HCH2  0   0.232   8.1520   2.4450  -0.4403
 2SZ  H15  H  HCH2  0   0.242   8.2610   1.1899  -1.6402
 2SZ  H16  H  HCR6  0   0.263   6.6939   0.8388   1.7044
 2SZ  H17  H  HCR6  0   0.252   4.2312   0.4825   1.9640
 2SZ  H18  H  HCR6  0   0.255   3.8518   1.0558  -2.2736
 2SZ  H19  H  HCR6  0   0.205  -0.1269  -0.4675   2.1616
 2SZ  H20  H  HCR6  0   0.248  -2.5311  -0.9204   2.2501
 2SZ  H21  H  HCR6  0   0.251  -2.9138   0.1037  -1.8958
 2SZ  H22  H  HCR6  0   0.225  -0.5199   0.5881  -2.0037
 2SZ  H23  H  HCR6  0   0.279  -4.0940  -2.6814   1.1015
 2SZ  H24  H  HCR6  0   0.181  -8.0723  -1.4784   0.1008
 2SZ  H25  H  HCR5  0   0.238  -3.6995   2.0915   1.0405
 2SZ  H26  H  HCR6  0   0.231  -6.7168   0.8437  -2.8146
 2SZ  H27  H  HCR6  0   0.246  -7.0566   2.5310  -4.6053
 2SZ  H28  H  HCR6  0   0.204  -5.9990   4.7530  -4.4710
 2SZ  H29  H  HCR6  0   0.249  -4.5294   5.3551  -2.5712
 2SZ  H30  H  HNH1  0   0.391  -8.3603  -2.7400   1.9354
 2SZ  H31  H  HOH1  0   0.442  -8.9257  -5.0944   1.6115

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
 2SZ  O41  N40  single    1.350  0.020  1.350
 2SZ  N40  C38  single    1.355  0.020  1.355
 2SZ  O39  C38  double    1.225  0.020  1.225
 2SZ  C38  C25  single    1.483  0.020  1.483
 2SZ  C25  C26  aromatic  1.393  0.020  1.393
 2SZ  C25  C24  aromatic  1.383  0.020  1.383
 2SZ  C26  N27  aromatic  1.325  0.020  1.325
 2SZ  C24  C23  aromatic  1.396  0.020  1.396
 2SZ  N27  C28  aromatic  1.317  0.020  1.317
 2SZ  C23  C28  aromatic  1.401  0.020  1.401
 2SZ  C23  C20  single    1.476  0.020  1.476
 2SZ  C28  N29  single    1.412  0.020  1.412
 2SZ  C21  C20  aromatic  1.398  0.020  1.398
 2SZ  C21  C22  aromatic  1.382  0.020  1.382
 2SZ  N29  C30  aromatic  1.375  0.020  1.375
 2SZ  N29  C33  aromatic  1.392  0.020  1.392
 2SZ  C20  C19  aromatic  1.389  0.020  1.389
 2SZ  C30  N31  aromatic  1.302  0.020  1.302
 2SZ  C22  C17  aromatic  1.406  0.020  1.406
 2SZ  C33  C34  aromatic  1.392  0.020  1.392
 2SZ  C33  C32  aromatic  1.408  0.020  1.408
 2SZ  C34  C35  aromatic  1.383  0.020  1.383
 2SZ  N31  C32  aromatic  1.387  0.020  1.387
 2SZ  C19  C18  aromatic  1.380  0.020  1.380
 2SZ  C32  C37  aromatic  1.388  0.020  1.388
 2SZ  C35  C36  aromatic  1.412  0.020  1.412
 2SZ  C17  C18  aromatic  1.404  0.020  1.404
 2SZ  C17  C16  single    1.421  0.020  1.421
 2SZ  C37  C36  aromatic  1.382  0.020  1.382
 2SZ  C16  C15  triple    1.208  0.020  1.208
 2SZ  C15  C12  single    1.423  0.020  1.423
 2SZ  C11  C12  aromatic  1.401  0.020  1.401
 2SZ  C11  C10  aromatic  1.379  0.020  1.379
 2SZ  C12  C13  aromatic  1.392  0.020  1.392
 2SZ  C10  C9   aromatic  1.365  0.020  1.365
 2SZ  C13  N14  aromatic  1.319  0.020  1.319
 2SZ  C9   N14  aromatic  1.352  0.020  1.352
 2SZ  C9   C8   single    1.498  0.020  1.498
 2SZ  C4   C3   single    1.517  0.020  1.517
 2SZ  C4   N5   single    1.449  0.020  1.449
 2SZ  C8   N5   single    1.442  0.020  1.442
 2SZ  C3   N2   single    1.441  0.020  1.441
 2SZ  N5   C6   single    1.447  0.020  1.447
 2SZ  N2   C1   single    1.450  0.020  1.450
 2SZ  N2   C7   single    1.443  0.020  1.443
 2SZ  C6   C7   single    1.526  0.020  1.526
 2SZ  C1   H1   single    0.970  0.020  1.090
 2SZ  C1   H2   single    0.970  0.020  1.090
 2SZ  C1   H3   single    0.970  0.020  1.090
 2SZ  C3   H5   single    0.970  0.020  1.090
 2SZ  C3   H6   single    0.970  0.020  1.090
 2SZ  C4   H7   single    0.970  0.020  1.090
 2SZ  C4   H8   single    0.970  0.020  1.090
 2SZ  C6   H10  single    0.970  0.020  1.090
 2SZ  C6   H11  single    0.970  0.020  1.090
 2SZ  C7   H12  single    0.970  0.020  1.090
 2SZ  C7   H13  single    0.970  0.020  1.090
 2SZ  C8   H14  single    0.970  0.020  1.090
 2SZ  C8   H15  single    0.970  0.020  1.090
 2SZ  C10  H16  single    0.930  0.020  1.080
 2SZ  C11  H17  single    0.930  0.020  1.080
 2SZ  C13  H18  single    0.930  0.020  1.080
 2SZ  C18  H19  single    0.930  0.020  1.080
 2SZ  C19  H20  single    0.930  0.020  1.080
 2SZ  C21  H21  single    0.930  0.020  1.080
 2SZ  C22  H22  single    0.930  0.020  1.080
 2SZ  C24  H23  single    0.930  0.020  1.080
 2SZ  C26  H24  single    0.930  0.020  1.080
 2SZ  C30  H25  single    0.930  0.020  1.080
 2SZ  C34  H26  single    0.930  0.020  1.080
 2SZ  C35  H27  single    0.930  0.020  1.080
 2SZ  C36  H28  single    0.930  0.020  1.080
 2SZ  C37  H29  single    0.930  0.020  1.080
 2SZ  N40  H30  single    0.890  0.020  1.040
 2SZ  O41  H31  single    0.850  0.020  0.980

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
 2SZ  H3   C1   H2   108.65  3.000
 2SZ  H3   C1   H1    98.04  3.000
 2SZ  H2   C1   H1   107.89  3.000
 2SZ  H3   C1   N2   113.99  3.000
 2SZ  H2   C1   N2   108.98  3.000
 2SZ  H1   C1   N2   118.55  3.000
 2SZ  C7   N2   C3   110.06  3.000
 2SZ  C7   N2   C1   111.78  3.000
 2SZ  C3   N2   C1   111.81  3.000
 2SZ  H6   C3   H5   107.37  3.000
 2SZ  H6   C3   C4   108.67  3.000
 2SZ  H5   C3   C4   108.95  3.000
 2SZ  H6   C3   N2   109.11  3.000
 2SZ  H5   C3   N2   111.68  3.000
 2SZ  C4   C3   N2   110.94  3.000
 2SZ  H8   C4   H7   106.95  3.000
 2SZ  H8   C4   N5   111.95  3.000
 2SZ  H7   C4   N5   108.32  3.000
 2SZ  H8   C4   C3   109.25  3.000
 2SZ  H7   C4   C3   109.83  3.000
 2SZ  N5   C4   C3   110.47  3.000
 2SZ  C8   N5   C6   112.16  3.000
 2SZ  C6   N5   C4   110.16  3.000
 2SZ  C8   N5   C4   113.22  3.000
 2SZ  H11  C6   H10  107.19  3.000
 2SZ  H11  C6   C7   109.62  3.000
 2SZ  H10  C6   C7   108.93  3.000
 2SZ  H11  C6   N5   111.64  3.000
 2SZ  H10  C6   N5   109.19  3.000
 2SZ  C7   C6   N5   110.19  3.000
 2SZ  H13  C7   H12  107.96  3.000
 2SZ  H13  C7   C6   109.06  3.000
 2SZ  H12  C7   C6   108.47  3.000
 2SZ  H13  C7   N2   111.74  3.000
 2SZ  H12  C7   N2   108.64  3.000
 2SZ  C6   C7   N2   110.88  3.000
 2SZ  H15  C8   H14  105.56  3.000
 2SZ  H15  C8   C9   108.98  3.000
 2SZ  H14  C8   C9   107.51  3.000
 2SZ  H15  C8   N5   113.51  3.000
 2SZ  H14  C8   N5   108.07  3.000
 2SZ  C9   C8   N5   112.79  3.000
 2SZ  N14  C9   C10  122.08  3.000
 2SZ  N14  C9   C8   117.10  3.000
 2SZ  C10  C9   C8   120.75  3.000
 2SZ  H16  C10  C11  121.27  3.000
 2SZ  H16  C10  C9   119.64  3.000
 2SZ  C11  C10  C9   119.07  3.000
 2SZ  H17  C11  C12  120.02  3.000
 2SZ  H17  C11  C10  120.53  3.000
 2SZ  C12  C11  C10  119.45  3.000
 2SZ  C15  C12  C13  120.78  3.000
 2SZ  C13  C12  C11  117.43  3.000
 2SZ  C15  C12  C11  121.78  3.000
 2SZ  H18  C13  N14  117.19  3.000
 2SZ  H18  C13  C12  120.08  3.000
 2SZ  N14  C13  C12  122.72  3.000
 2SZ  C13  N14  C9   119.23  3.000
 2SZ  C16  C15  C12  180.00  3.000
 2SZ  C17  C16  C15  180.00  3.000
 2SZ  C22  C17  C18  119.28  3.000
 2SZ  C18  C17  C16  120.12  3.000
 2SZ  C22  C17  C16  120.61  3.000
 2SZ  H19  C18  C19  119.39  3.000
 2SZ  H19  C18  C17  120.51  3.000
 2SZ  C19  C18  C17  120.09  3.000
 2SZ  H20  C19  C20  119.73  3.000
 2SZ  H20  C19  C18  119.31  3.000
 2SZ  C20  C19  C18  120.95  3.000
 2SZ  C23  C20  C21  121.02  3.000
 2SZ  C21  C20  C19  118.95  3.000
 2SZ  C23  C20  C19  120.03  3.000
 2SZ  H21  C21  C22  118.57  3.000
 2SZ  H21  C21  C20  120.35  3.000
 2SZ  C22  C21  C20  121.08  3.000
 2SZ  H22  C22  C21  120.42  3.000
 2SZ  H22  C22  C17  119.94  3.000
 2SZ  C21  C22  C17  119.63  3.000
 2SZ  C28  C23  C24  116.21  3.000
 2SZ  C28  C23  C20  122.96  3.000
 2SZ  C24  C23  C20  120.78  3.000
 2SZ  H23  C24  C25  119.84  3.000
 2SZ  H23  C24  C23  119.51  3.000
 2SZ  C25  C24  C23  120.62  3.000
 2SZ  C38  C25  C26  123.81  3.000
 2SZ  C26  C25  C24  117.37  3.000
 2SZ  C38  C25  C24  118.77  3.000
 2SZ  H24  C26  N27  116.07  3.000
 2SZ  H24  C26  C25  120.95  3.000
 2SZ  N27  C26  C25  122.98  3.000
 2SZ  C28  N27  C26  118.92  3.000
 2SZ  N29  C28  N27  115.21  3.000
 2SZ  N29  C28  C23  121.13  3.000
 2SZ  N27  C28  C23  123.66  3.000
 2SZ  C33  N29  C30  106.31  3.000
 2SZ  C33  N29  C28  127.55  3.000
 2SZ  C30  N29  C28  126.12  3.000
 2SZ  H25  C30  N31  125.58  3.000
 2SZ  H25  C30  N29  120.70  3.000
 2SZ  N31  C30  N29  113.70  3.000
 2SZ  C32  N31  C30  105.06  3.000
 2SZ  C37  C32  C33  120.57  3.000
 2SZ  C37  C32  N31  129.13  3.000
 2SZ  C33  C32  N31  110.29  3.000
 2SZ  C34  C33  C32  122.30  3.000
 2SZ  C32  C33  N29  104.64  3.000
 2SZ  C34  C33  N29  133.03  3.000
 2SZ  H26  C34  C35  121.48  3.000
 2SZ  H26  C34  C33  122.12  3.000
 2SZ  C35  C34  C33  116.40  3.000
 2SZ  H27  C35  C36  118.66  3.000
 2SZ  H27  C35  C34  119.54  3.000
 2SZ  C36  C35  C34  121.77  3.000
 2SZ  H28  C36  C37  119.35  3.000
 2SZ  H28  C36  C35  119.35  3.000
 2SZ  C37  C36  C35  121.30  3.000
 2SZ  H29  C37  C36  121.44  3.000
 2SZ  H29  C37  C32  120.91  3.000
 2SZ  C36  C37  C32  117.65  3.000
 2SZ  N40  C38  O39  124.79  3.000
 2SZ  O39  C38  C25  121.25  3.000
 2SZ  N40  C38  C25  113.89  3.000
 2SZ  H30  N40  O41  114.00  3.000
 2SZ  H30  N40  C38  121.77  3.000
 2SZ  O41  N40  C38  119.46  3.000
 2SZ  H31  O41  N40  104.86  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
 2SZ  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 2SZ  CONST_02  C12  C13  N14  C9      0.00   0.0  0
 2SZ  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 2SZ  CONST_04  C13  N14  C9   C10     0.00   0.0  0
 2SZ  CONST_05  N14  C13  C12  C11     0.00   0.0  0
 2SZ  CONST_06  N14  C9   C10  C11     0.00   0.0  0
 2SZ  CONST_07  C20  C21  C22  C17     0.00   0.0  0
 2SZ  CONST_08  C20  C19  C18  C17     0.00   0.0  0
 2SZ  CONST_09  C23  C20  C19  C18   180.00   0.0  0
 2SZ  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 2SZ  CONST_11  C21  C22  C17  C18     0.00   0.0  0
 2SZ  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 2SZ  CONST_15  C22  C17  C18  C19     0.00   0.0  0
 2SZ  CONST_16  C25  C24  C23  C20   180.00   0.0  0
 2SZ  CONST_17  N27  C28  C23  C20   180.00   0.0  0
 2SZ  CONST_18  N29  C28  C23  C20     0.00   0.0  0
 2SZ  CONST_21  C23  C20  C21  C22   180.00   0.0  0
 2SZ  CONST_22  C26  C25  C24  C23     0.00   0.0  0
 2SZ  CONST_23  C26  N27  C28  C23     0.00   0.0  0
 2SZ  CONST_26  N27  C26  C25  C24     0.00   0.0  0
 2SZ  CONST_27  N27  C28  C23  C24     0.00   0.0  0
 2SZ  CONST_28  N29  C28  C23  C24   180.00   0.0  0
 2SZ  CONST_29  C28  N27  C26  C25     0.00   0.0  0
 2SZ  CONST_30  C28  C23  C24  C25     0.00   0.0  0
 2SZ  CONST_31  N29  C28  N27  C26   180.00   0.0  0
 2SZ  CONST_34  N31  C30  N29  C28   180.00   0.0  0
 2SZ  CONST_35  C34  C33  N29  C28     0.00   0.0  0
 2SZ  CONST_36  C32  C33  N29  C28   180.00   0.0  0
 2SZ  CONST_37  C32  N31  C30  N29     0.00   0.0  0
 2SZ  CONST_38  C35  C34  C33  N29   180.00   0.0  0
 2SZ  CONST_39  N31  C32  C33  N29     0.00   0.0  0
 2SZ  CONST_40  C37  C32  C33  N29   180.00   0.0  0
 2SZ  CONST_41  C34  C33  N29  C30   180.00   0.0  0
 2SZ  CONST_42  C32  C33  N29  C30     0.00   0.0  0
 2SZ  CONST_43  C33  C32  N31  C30     0.00   0.0  0
 2SZ  CONST_44  C37  C32  N31  C30   180.00   0.0  0
 2SZ  CONST_45  C33  N29  C30  N31     0.00   0.0  0
 2SZ  CONST_46  C34  C33  C32  N31   180.00   0.0  0
 2SZ  CONST_47  C36  C37  C32  N31   180.00   0.0  0
 2SZ  CONST_48  C35  C34  C33  C32     0.00   0.0  0
 2SZ  CONST_49  C35  C36  C37  C32     0.00   0.0  0
 2SZ  CONST_50  C36  C35  C34  C33     0.00   0.0  0
 2SZ  CONST_51  C36  C37  C32  C33     0.00   0.0  0
 2SZ  CONST_52  C37  C32  C33  C34     0.00   0.0  0
 2SZ  CONST_53  C37  C36  C35  C34     0.00   0.0  0
 2SZ  CONST_54  C11  C10  C9   C8    180.00   0.0  0
 2SZ  CONST_55  C13  N14  C9   C8    180.00   0.0  0
 2SZ  CONST_56  C15  C12  C11  C10   180.00   0.0  0
 2SZ  CONST_57  C15  C12  C13  N14   180.00   0.0  0
 2SZ  CONST_58  C21  C22  C17  C16   180.00   0.0  0
 2SZ  CONST_59  C19  C18  C17  C16   180.00   0.0  0
 2SZ  CONST_60  C38  C25  C24  C23   180.00   0.0  0
 2SZ  CONST_61  C38  C25  C26  N27   180.00   0.0  0
 2SZ  CONST_62  H17  C11  C10  C9    180.00   0.0  0
 2SZ  CONST_63  H18  C13  N14  C9    180.00   0.0  0
 2SZ  CONST_64  H16  C10  C11  C12   180.00   0.0  0
 2SZ  CONST_65  H21  C21  C22  C17   180.00   0.0  0
 2SZ  CONST_66  H20  C19  C18  C17   180.00   0.0  0
 2SZ  CONST_67  H22  C22  C17  C18   180.00   0.0  0
 2SZ  CONST_68  H23  C24  C23  C20     0.00   0.0  0
 2SZ  CONST_69  H19  C18  C19  C20   180.00   0.0  0
 2SZ  CONST_70  H24  C26  C25  C24   180.00   0.0  0
 2SZ  CONST_71  H25  C30  N29  C28     0.00   0.0  0
 2SZ  CONST_72  H26  C34  C33  N29     0.00   0.0  0
 2SZ  CONST_73  H29  C37  C32  N31     0.00   0.0  0
 2SZ  CONST_74  H28  C36  C37  C32   180.00   0.0  0
 2SZ  CONST_75  H27  C35  C34  C33   180.00   0.0  0
 2SZ  CONST_76  O41  N40  C38  C25   180.00   0.0  0
 2SZ  CONST_78  O41  N40  C38  O39     0.00   0.0  0
 2SZ  Var_01    N5   C4   C3   N2     57.82  30.0  1
 2SZ  Var_02    N5   C6   C7   N2    -57.63  30.0  1
 2SZ  Var_03    C6   N5   C4   C3    -57.61  30.0  1
 2SZ  Var_04    C6   C7   N2   C3     57.30  30.0  1
 2SZ  Var_05    C7   N2   C3   C4    -57.41  30.0  1
 2SZ  Var_06    C7   C6   N5   C4     57.37  30.0  1
 2SZ  Var_07    C9   C8   N5   C4   -161.24  30.0  1
 2SZ  Var_08    C10  C9   C8   N5     33.48  30.0  1
 2SZ  Var_09    N40  C38  C25  C24   155.65  30.0  2
 2SZ  Var_10    H1   C1   N2   C3    178.64  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
 2SZ  plan-1  C8   0.020
 2SZ  plan-1  C9   0.020
 2SZ  plan-1  C10  0.020
 2SZ  plan-1  C11  0.020
 2SZ  plan-1  C12  0.020
 2SZ  plan-1  C13  0.020
 2SZ  plan-1  N14  0.020
 2SZ  plan-1  C15  0.020
 2SZ  plan-1  C16  0.020
 2SZ  plan-1  H16  0.020
 2SZ  plan-1  H17  0.020
 2SZ  plan-1  H18  0.020
 2SZ  plan-2  C15  0.020
 2SZ  plan-2  C16  0.020
 2SZ  plan-2  C17  0.020
 2SZ  plan-2  C18  0.020
 2SZ  plan-2  C19  0.020
 2SZ  plan-2  C20  0.020
 2SZ  plan-2  C21  0.020
 2SZ  plan-2  C22  0.020
 2SZ  plan-2  C23  0.020
 2SZ  plan-2  H19  0.020
 2SZ  plan-2  H20  0.020
 2SZ  plan-2  H21  0.020
 2SZ  plan-2  H22  0.020
 2SZ  plan-3  C20  0.020
 2SZ  plan-3  C23  0.020
 2SZ  plan-3  C24  0.020
 2SZ  plan-3  C25  0.020
 2SZ  plan-3  C26  0.020
 2SZ  plan-3  N27  0.020
 2SZ  plan-3  C28  0.020
 2SZ  plan-3  N29  0.020
 2SZ  plan-3  C38  0.020
 2SZ  plan-3  H23  0.020
 2SZ  plan-3  H24  0.020
 2SZ  plan-4  C28  0.020
 2SZ  plan-4  N29  0.020
 2SZ  plan-4  C30  0.020
 2SZ  plan-4  N31  0.020
 2SZ  plan-4  C32  0.020
 2SZ  plan-4  C33  0.020
 2SZ  plan-4  C34  0.020
 2SZ  plan-4  C35  0.020
 2SZ  plan-4  C36  0.020
 2SZ  plan-4  C37  0.020
 2SZ  plan-4  H25  0.020
 2SZ  plan-4  H26  0.020
 2SZ  plan-4  H27  0.020
 2SZ  plan-4  H28  0.020
 2SZ  plan-4  H29  0.020
 2SZ  plan-5  C25  0.020
 2SZ  plan-5  C38  0.020
 2SZ  plan-5  O39  0.020
 2SZ  plan-5  N40  0.020
 2SZ  plan-5  O41  0.020
 2SZ  plan-5  H30  0.020

