# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 08:48:29 2020
#   Inital geometry file: a 248 line input string
#   Ligand name: N-(7-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}quinazolin-4-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ncnc4cc(ccc34)N5CCN(CC5)Cc6ccccc6c7ccc(Cl)cc7
#
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
 HI0  HI0  N-(7-{4-[(4'-chlorobiphenyl-2-yl)methyl]piperazin-1-yl}quinazolin-4-yl)-4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrobenzenesulfonamide  ligand  103  58  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HI0
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
 HI0  C1    C   CH2    0  -0.278   -6.5312  -0.0061  -2.1260
 HI0  N1    N   NT     0  -0.403   -7.3943  -0.2943  -1.0114
 HI0  O1    O   OS     0  -0.645    2.6493  -5.5185   1.0394
 HI0  S1    S   S      0   1.397    2.6123  -4.7080  -0.1652
 HI0  CL1   CL  CL     0  -0.138   -3.9827   4.2094   0.4960
 HI0  C2    C   CH2    0  -0.275   -7.1435  -1.6235  -0.5206
 HI0  N2    N   NT     0  -0.530   -4.7660  -1.3652  -1.0907
 HI0  O2    O   OS     0  -0.625    2.9603  -5.2987  -1.4396
 HI0  S2    S   S2     0   0.049    4.7598   2.5811  -0.5768
 HI0  C3    C   CH2    0  -0.304   -5.7057  -1.7597  -0.0520
 HI0  N3    N   N      0  -0.458   -0.3123  -1.3607  -2.8724
 HI0  O3    O   O      0  -0.384    3.6538  -1.5577   3.7012
 HI0  C4    C   CH2    0  -0.304   -5.0835  -0.0736  -1.6838
 HI0  N4    N   N      0  -0.471    1.3701  -2.7797  -1.9879
 HI0  O4    O   O     -1  -0.416    4.9921  -0.0096   3.1238
 HI0  C5    C   CH2    0  -0.370   -8.7859   0.0119  -1.2301
 HI0  N5    N   NC1    0  -0.860    1.0283  -4.1697  -0.2024
 HI0  C6    C   CR6    0   0.091   -9.5242   0.1887   0.0748
 HI0  N6    N   N      1   0.351    4.3393  -1.0074   2.8702
 HI0  C7    C   CR16   0  -0.308  -10.7003  -0.5187   0.2974
 HI0  N7    N   NH1    0  -0.674    5.9212   0.1292   0.6676
 HI0  C8    C   CR16   0  -0.252  -11.3978  -0.4109   1.4933
 HI0  N8    N   NT     0  -0.407    9.9550  -1.3197   0.1328
 HI0  C9    C   CR16   0  -0.256  -10.9076   0.4079   2.4983
 HI0  C10   C   CR16   0  -0.289   -9.7324   1.1172   2.2911
 HI0  C11   C   CR6    0   0.045   -9.0338   1.0261   1.0889
 HI0  C12   C   CR6    0   0.098   -7.7894   1.8163   0.9307
 HI0  C13   C   CR16   0  -0.309   -7.6555   2.7658  -0.0787
 HI0  C14   C   CR16   0  -0.198   -6.4914   3.5046  -0.2188
 HI0  C15   C   CR6    0  -0.056   -5.4503   3.2994   0.6727
 HI0  C16   C   CR16   0  -0.203   -5.5649   2.3807   1.7032
 HI0  C17   C   CR16   0  -0.294   -6.7364   1.6495   1.8260
 HI0  C18   C   CR6    0   0.438   -3.4716  -1.8101  -1.0661
 HI0  C19   C   CR16   0  -0.458   -2.5063  -1.3463  -1.9594
 HI0  C20   C   CR16   0  -0.354   -3.0531  -2.7959  -0.1197
 HI0  C21   C   CR16   0  -0.279   -1.7779  -3.2796  -0.0995
 HI0  C22   C   CR66   0  -0.041   -0.8110  -2.8218  -1.0133
 HI0  C23   C   CR66   0   0.285   -1.1987  -1.8416  -1.9542
 HI0  C24   C   CR16   0   0.045    0.8891  -1.8538  -2.8349
 HI0  C25   C   CR6    0   0.579    0.5391  -3.2471  -1.0895
 HI0  C26   C   CR6    0  -0.235    3.5820  -3.2677   0.0755
 HI0  C27   C   CR16   0  -0.272    3.6141  -2.6859   1.3174
 HI0  C28   C   CR6    0   0.194    4.3818  -1.5461   1.5392
 HI0  C29   C   CR6    0   0.436    5.1692  -0.9625   0.4980
 HI0  C30   C   CR16   0  -0.354    5.1080  -1.6214  -0.7580
 HI0  C31   C   CR16   0  -0.175    4.3361  -2.7263  -0.9712
 HI0  C32   C   CH1    0  -0.130    6.7801   0.7840  -0.3036
 HI0  C33   C   CH2    0  -0.423    8.2571   0.4834  -0.0393
 HI0  C34   C   CH2    0  -0.257    8.5766  -0.9978  -0.1816
 HI0  C35   C   CH3    0  -0.522   10.1281  -2.7515   0.2586
 HI0  C36   C   CH3    0  -0.529   10.8903  -0.7727  -0.8275
 HI0  C37   C   CH2    0  -0.571    6.5223   2.2864  -0.2582
 HI0  C38   C   CR6    0  -0.100    4.7031   4.2987  -0.9683
 HI0  C39   C   CR16   0  -0.268    3.5785   4.7511  -1.6609
 HI0  C40   C   CR16   0  -0.242    3.4427   6.0959  -1.9672
 HI0  C41   C   CR16   0  -0.269    4.4279   7.0049  -1.6005
 HI0  C42   C   CR16   0  -0.239    5.5469   6.5542  -0.9155
 HI0  C43   C   CR16   0  -0.256    5.6863   5.2106  -0.5913
 HI0  H1    H   HCH2   0   0.201   -6.6905  -0.6937  -2.9746
 HI0  H1A   H   HCH2   0   0.242   -6.7275   1.0069  -2.4841
 HI0  H2    H   HCH2   0   0.248   -7.7920  -1.8368   0.3316
 HI0  H2A   H   HCH2   0   0.199   -7.3507  -2.3919  -1.2866
 HI0  H3    H   HCH2   0   0.231   -5.5557  -1.1543   0.8511
 HI0  H3A   H   HCH2   0   0.258   -5.5558  -2.8029   0.2148
 HI0  H4    H   HCH2   0   0.263   -4.4582   0.1157  -2.5509
 HI0  H4A   H   HCH2   0   0.237   -4.9023   0.7260  -0.9537
 HI0  H5    H   HCH2   0   0.251   -8.8361   0.9361  -1.8125
 HI0  H5A   H   HCH2   0   0.228   -9.3033  -0.7490  -1.8366
 HI0  HN5   H   HNC1   0   0.447    0.4589  -4.5035   0.5636
 HI0  H7    H   HCR6   0   0.252  -11.0712  -1.1783  -0.4785
 HI0  HN7   H   HNH1   0   0.417    5.9479   0.5059   1.6041
 HI0  H8    H   HCR6   0   0.255  -12.3111  -0.9727   1.6398
 HI0  H9    H   HCR6   0   0.256  -11.4337   0.4964   3.4399
 HI0  H10   H   HCR6   0   0.251   -9.3550   1.7652   3.0732
 HI0  H13   H   HCR6   0   0.261   -8.4680   2.9391  -0.7734
 HI0  H14   H   HCR6   0   0.277   -6.4020   4.2350  -1.0115
 HI0  H16   H   HCR6   0   0.276   -4.7510   2.2278   2.3990
 HI0  H17   H   HCR6   0   0.256   -6.8163   0.9168   2.6192
 HI0  H19   H   HCR6   0   0.266   -2.7250  -0.5989  -2.7074
 HI0  H20   H   HCR6   0   0.280   -3.7379  -3.1817   0.6189
 HI0  H21   H   HCR6   0   0.259   -1.5379  -4.0227   0.6506
 HI0  H24   H   HCR6   0   0.255    1.6003  -1.4817  -3.5650
 HI0  H27   H   HCR6   0   0.321    3.0419  -3.1002   2.1353
 HI0  H30   H   HCR6   0   0.294    5.6897  -1.2499  -1.5865
 HI0  H31   H   HCR6   0   0.294    4.3225  -3.1773  -1.9524
 HI0  H32   H   HCH1   0   0.277    6.5245   0.4404  -1.3055
 HI0  H33   H   HCH2   0   0.248    8.8413   1.0743  -0.7478
 HI0  H33A  H   HCH2   0   0.237    8.5272   0.8255   0.9641
 HI0  H34   H   HCH2   0   0.191    8.3035  -1.3349  -1.1984
 HI0  H34A  H   HCH2   0   0.233    7.9456  -1.5617   0.5104
 HI0  H35   H   HCH3   0   0.192    9.9055  -3.3015  -0.6694
 HI0  H35A  H   HCH3   0   0.233   11.1568  -2.9799   0.5400
 HI0  H35B  H   HCH3   0   0.233    9.4735  -3.1417   1.0396
 HI0  H36   H   HCH3   0   0.236   10.8607   0.3168  -0.8288
 HI0  H36A  H   HCH3   0   0.236   11.9055  -1.0676  -0.5600
 HI0  H36B  H   HCH3   0   0.192   10.7026  -1.1149  -1.8579
 HI0  H37   H   HCH2   0   0.298    7.1177   2.7724  -1.0318
 HI0  H37A  H   HCH2   0   0.283    6.8115   2.6994   0.7107
 HI0  H39   H   HCR6   0   0.264    2.8111   4.0506  -1.9675
 HI0  H40   H   HCR6   0   0.261    2.5651   6.4316  -2.5043
 HI0  H41   H   HCR6   0   0.258    4.3235   8.0529  -1.8479
 HI0  H42   H   HCR6   0   0.261    6.3206   7.2514  -0.6205
 HI0  H43   H   HCR6   0   0.268    6.5613   4.8909  -0.0415

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
 HI0  C1   N1    single    1.439  0.020  1.439
 HI0  C1   C4    single    1.515  0.020  1.515
 HI0  N1   C2    single    1.439  0.020  1.439
 HI0  N1   C5    single    1.442  0.020  1.442
 HI0  O1   S1    double    1.452  0.020  1.452
 HI0  S1   O2    double    1.447  0.020  1.447
 HI0  S1   N5    single    1.673  0.020  1.673
 HI0  S1   C26   single    1.753  0.020  1.753
 HI0  CL1  C15   single    1.736  0.020  1.736
 HI0  C2   C3    single    1.518  0.020  1.518
 HI0  N2   C3    single    1.455  0.020  1.455
 HI0  N2   C4    single    1.456  0.020  1.456
 HI0  N2   C18   single    1.369  0.020  1.369
 HI0  S2   C37   single    1.815  0.020  1.815
 HI0  S2   C38   single    1.763  0.020  1.763
 HI0  N3   C23   aromatic  1.364  0.020  1.364
 HI0  N3   C24   aromatic  1.299  0.020  1.299
 HI0  O3   N6    double    1.210  0.020  1.210
 HI0  N4   C24   aromatic  1.344  0.020  1.344
 HI0  N4   C25   aromatic  1.310  0.020  1.310
 HI0  O4   N6    single    1.219  0.020  1.219
 HI0  C5   C6    single    1.510  0.020  1.510
 HI0  N5   C25   single    1.370  0.020  1.370
 HI0  C6   C7    aromatic  1.390  0.020  1.390
 HI0  C6   C11   aromatic  1.404  0.020  1.404
 HI0  N6   C28   single    1.436  0.020  1.436
 HI0  C7   C8    aromatic  1.389  0.020  1.389
 HI0  N7   C29   single    1.336  0.020  1.336
 HI0  N7   C32   single    1.452  0.020  1.452
 HI0  C8   C9    aromatic  1.386  0.020  1.386
 HI0  N8   C34   single    1.450  0.020  1.450
 HI0  N8   C35   single    1.448  0.020  1.448
 HI0  N8   C36   single    1.448  0.020  1.448
 HI0  C9   C10   aromatic  1.388  0.020  1.388
 HI0  C10  C11   aromatic  1.393  0.020  1.393
 HI0  C11  C12   single    1.483  0.020  1.483
 HI0  C12  C13   aromatic  1.392  0.020  1.392
 HI0  C12  C17   aromatic  1.392  0.020  1.392
 HI0  C13  C14   aromatic  1.386  0.020  1.386
 HI0  C14  C15   aromatic  1.386  0.020  1.386
 HI0  C15  C16   aromatic  1.385  0.020  1.385
 HI0  C16  C17   aromatic  1.386  0.020  1.386
 HI0  C18  C19   aromatic  1.395  0.020  1.395
 HI0  C18  C20   aromatic  1.429  0.020  1.429
 HI0  C19  C23   aromatic  1.398  0.020  1.398
 HI0  C20  C21   aromatic  1.364  0.020  1.364
 HI0  C21  C22   aromatic  1.407  0.020  1.407
 HI0  C22  C23   aromatic  1.413  0.020  1.413
 HI0  C22  C25   aromatic  1.418  0.020  1.418
 HI0  C26  C27   aromatic  1.372  0.020  1.372
 HI0  C26  C31   aromatic  1.399  0.020  1.399
 HI0  C27  C28   aromatic  1.392  0.020  1.392
 HI0  C28  C29   aromatic  1.430  0.020  1.430
 HI0  C29  C30   aromatic  1.420  0.020  1.420
 HI0  C30  C31   aromatic  1.365  0.020  1.365
 HI0  C32  C33   single    1.530  0.020  1.530
 HI0  C32  C37   single    1.525  0.020  1.525
 HI0  C33  C34   single    1.522  0.020  1.522
 HI0  C38  C39   aromatic  1.396  0.020  1.396
 HI0  C38  C43   aromatic  1.393  0.020  1.393
 HI0  C39  C40   aromatic  1.386  0.020  1.386
 HI0  C40  C41   aromatic  1.390  0.020  1.390
 HI0  C41  C42   aromatic  1.387  0.020  1.387
 HI0  C42  C43   aromatic  1.389  0.020  1.389
 HI0  C1   H1    single    0.970  0.020  1.090
 HI0  C1   H1A   single    0.970  0.020  1.090
 HI0  C2   H2    single    0.970  0.020  1.090
 HI0  C2   H2A   single    0.970  0.020  1.090
 HI0  C3   H3    single    0.970  0.020  1.090
 HI0  C3   H3A   single    0.970  0.020  1.090
 HI0  C4   H4    single    0.970  0.020  1.090
 HI0  C4   H4A   single    0.970  0.020  1.090
 HI0  C5   H5    single    0.970  0.020  1.090
 HI0  C5   H5A   single    0.970  0.020  1.090
 HI0  N5   HN5   single    0.860  0.020  1.020
 HI0  C7   H7    single    0.930  0.020  1.080
 HI0  N7   HN7   single    0.860  0.020  1.020
 HI0  C8   H8    single    0.930  0.020  1.080
 HI0  C9   H9    single    0.930  0.020  1.080
 HI0  C10  H10   single    0.930  0.020  1.080
 HI0  C13  H13   single    0.930  0.020  1.080
 HI0  C14  H14   single    0.930  0.020  1.080
 HI0  C16  H16   single    0.930  0.020  1.080
 HI0  C17  H17   single    0.930  0.020  1.080
 HI0  C19  H19   single    0.930  0.020  1.080
 HI0  C20  H20   single    0.930  0.020  1.080
 HI0  C21  H21   single    0.930  0.020  1.080
 HI0  C24  H24   single    0.930  0.020  1.080
 HI0  C27  H27   single    0.930  0.020  1.080
 HI0  C30  H30   single    0.930  0.020  1.080
 HI0  C31  H31   single    0.930  0.020  1.080
 HI0  C32  H32   single    0.970  0.020  1.090
 HI0  C33  H33   single    0.970  0.020  1.090
 HI0  C33  H33A  single    0.970  0.020  1.090
 HI0  C34  H34   single    0.970  0.020  1.090
 HI0  C34  H34A  single    0.970  0.020  1.090
 HI0  C35  H35   single    0.970  0.020  1.090
 HI0  C35  H35A  single    0.970  0.020  1.090
 HI0  C35  H35B  single    0.970  0.020  1.090
 HI0  C36  H36   single    0.970  0.020  1.090
 HI0  C36  H36A  single    0.970  0.020  1.090
 HI0  C36  H36B  single    0.970  0.020  1.090
 HI0  C37  H37   single    0.970  0.020  1.090
 HI0  C37  H37A  single    0.970  0.020  1.090
 HI0  C39  H39   single    0.930  0.020  1.080
 HI0  C40  H40   single    0.930  0.020  1.080
 HI0  C41  H41   single    0.930  0.020  1.080
 HI0  C42  H42   single    0.930  0.020  1.080
 HI0  C43  H43   single    0.930  0.020  1.080

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
 HI0  H1A   C1   H1    107.44  3.000
 HI0  H1A   C1   C4    107.98  3.000
 HI0  H1    C1   C4    109.54  3.000
 HI0  H1A   C1   N1    109.38  3.000
 HI0  H1    C1   N1    112.60  3.000
 HI0  C4    C1   N1    109.76  3.000
 HI0  C5    N1   C2    114.60  3.000
 HI0  C5    N1   C1    114.77  3.000
 HI0  C2    N1   C1    110.16  3.000
 HI0  C26   S1   N5    105.21  3.000
 HI0  C26   S1   O2    108.87  3.000
 HI0  N5    S1   O2    109.84  3.000
 HI0  C26   S1   O1    109.30  3.000
 HI0  N5    S1   O1    102.83  3.000
 HI0  O2    S1   O1    119.76  3.000
 HI0  H2A   C2   H2    107.09  3.000
 HI0  H2A   C2   C3    109.22  3.000
 HI0  H2    C2   C3    107.70  3.000
 HI0  H2A   C2   N1    111.92  3.000
 HI0  H2    C2   N1    110.07  3.000
 HI0  C3    C2   N1    110.68  3.000
 HI0  C18   N2   C4    120.11  3.000
 HI0  C18   N2   C3    120.64  3.000
 HI0  C4    N2   C3    112.98  3.000
 HI0  C38   S2   C37   103.21  3.000
 HI0  H3A   C3   H3    107.97  3.000
 HI0  H3A   C3   N2    110.26  3.000
 HI0  H3    C3   N2    110.46  3.000
 HI0  H3A   C3   C2    107.00  3.000
 HI0  H3    C3   C2    109.50  3.000
 HI0  N2    C3   C2    111.52  3.000
 HI0  C24   N3   C23   116.60  3.000
 HI0  H4A   C4   H4    108.00  3.000
 HI0  H4A   C4   N2    109.83  3.000
 HI0  H4    C4   N2    110.76  3.000
 HI0  H4A   C4   C1    108.62  3.000
 HI0  H4    C4   C1    108.03  3.000
 HI0  N2    C4   C1    111.51  3.000
 HI0  C25   N4   C24   116.81  3.000
 HI0  H5A   C5   H5    105.59  3.000
 HI0  H5A   C5   C6    109.08  3.000
 HI0  H5    C5   C6    109.81  3.000
 HI0  H5A   C5   N1    112.96  3.000
 HI0  H5    C5   N1    107.74  3.000
 HI0  C6    C5   N1    111.46  3.000
 HI0  HN5   N5   C25   120.78  3.000
 HI0  HN5   N5   S1    114.21  3.000
 HI0  C25   N5   S1    124.67  3.000
 HI0  C11   C6   C7    118.91  3.000
 HI0  C11   C6   C5    121.56  3.000
 HI0  C7    C6   C5    119.51  3.000
 HI0  C28   N6   O4    118.94  3.000
 HI0  C28   N6   O3    118.86  3.000
 HI0  O4    N6   O3    122.20  3.000
 HI0  H7    C7   C8    119.47  3.000
 HI0  H7    C7   C6    118.98  3.000
 HI0  C8    C7   C6    121.55  3.000
 HI0  HN7   N7   C32   115.87  3.000
 HI0  HN7   N7   C29   115.93  3.000
 HI0  C32   N7   C29   128.03  3.000
 HI0  H8    C8   C9    120.47  3.000
 HI0  H8    C8   C7    120.00  3.000
 HI0  C9    C8   C7    119.52  3.000
 HI0  C36   N8   C35   110.74  3.000
 HI0  C36   N8   C34   112.73  3.000
 HI0  C35   N8   C34   110.61  3.000
 HI0  H9    C9   C10   119.97  3.000
 HI0  H9    C9   C8    120.49  3.000
 HI0  C10   C9   C8    119.54  3.000
 HI0  H10   C10  C11   119.16  3.000
 HI0  H10   C10  C9    119.52  3.000
 HI0  C11   C10  C9    121.31  3.000
 HI0  C12   C11  C10   118.55  3.000
 HI0  C12   C11  C6    122.29  3.000
 HI0  C10   C11  C6    119.16  3.000
 HI0  C17   C12  C13   118.37  3.000
 HI0  C17   C12  C11   120.16  3.000
 HI0  C13   C12  C11   121.44  3.000
 HI0  H13   C13  C14   118.69  3.000
 HI0  H13   C13  C12   120.13  3.000
 HI0  C14   C13  C12   121.18  3.000
 HI0  H14   C14  C15   120.62  3.000
 HI0  H14   C14  C13   120.24  3.000
 HI0  C15   C14  C13   119.14  3.000
 HI0  C16   C15  C14   120.97  3.000
 HI0  C16   C15  CL1   119.56  3.000
 HI0  C14   C15  CL1   119.47  3.000
 HI0  H16   C16  C17   120.28  3.000
 HI0  H16   C16  C15   120.67  3.000
 HI0  C17   C16  C15   119.05  3.000
 HI0  H17   C17  C16   118.95  3.000
 HI0  H17   C17  C12   119.76  3.000
 HI0  C16   C17  C12   121.26  3.000
 HI0  C20   C18  C19   116.80  3.000
 HI0  C20   C18  N2    120.86  3.000
 HI0  C19   C18  N2    122.33  3.000
 HI0  H19   C19  C23   115.92  3.000
 HI0  H19   C19  C18   122.26  3.000
 HI0  C23   C19  C18   121.81  3.000
 HI0  H20   C20  C21   117.17  3.000
 HI0  H20   C20  C18   120.95  3.000
 HI0  C21   C20  C18   121.88  3.000
 HI0  H21   C21  C22   121.39  3.000
 HI0  H21   C21  C20   117.44  3.000
 HI0  C22   C21  C20   121.16  3.000
 HI0  C25   C22  C23   115.70  3.000
 HI0  C25   C22  C21   126.28  3.000
 HI0  C23   C22  C21   118.01  3.000
 HI0  C22   C23  C19   120.32  3.000
 HI0  C22   C23  N3    120.97  3.000
 HI0  C19   C23  N3    118.71  3.000
 HI0  H24   C24  N4    115.20  3.000
 HI0  H24   C24  N3    117.17  3.000
 HI0  N4    C24  N3    127.64  3.000
 HI0  C22   C25  N5    120.48  3.000
 HI0  C22   C25  N4    122.27  3.000
 HI0  N5    C25  N4    117.24  3.000
 HI0  C31   C26  C27   120.04  3.000
 HI0  C31   C26  S1    120.89  3.000
 HI0  C27   C26  S1    119.06  3.000
 HI0  H27   C27  C28   119.03  3.000
 HI0  H27   C27  C26   120.67  3.000
 HI0  C28   C27  C26   120.30  3.000
 HI0  C29   C28  C27   121.45  3.000
 HI0  C29   C28  N6    122.54  3.000
 HI0  C27   C28  N6    116.01  3.000
 HI0  C30   C29  C28   115.54  3.000
 HI0  C30   C29  N7    121.04  3.000
 HI0  C28   C29  N7    123.42  3.000
 HI0  H30   C30  C31   117.65  3.000
 HI0  H30   C30  C29   119.77  3.000
 HI0  C31   C30  C29   122.57  3.000
 HI0  H31   C31  C30   119.16  3.000
 HI0  H31   C31  C26   120.76  3.000
 HI0  C30   C31  C26   120.09  3.000
 HI0  H32   C32  C37   107.36  3.000
 HI0  H32   C32  C33   108.86  3.000
 HI0  C37   C32  C33   110.58  3.000
 HI0  H32   C32  N7    109.51  3.000
 HI0  C37   C32  N7    108.92  3.000
 HI0  C33   C32  N7    111.52  3.000
 HI0  H33A  C33  H33   107.09  3.000
 HI0  H33A  C33  C34   109.77  3.000
 HI0  H33   C33  C34   110.71  3.000
 HI0  H33A  C33  C32   109.59  3.000
 HI0  H33   C33  C32   107.34  3.000
 HI0  C34   C33  C32   112.19  3.000
 HI0  H34A  C34  H34   106.39  3.000
 HI0  H34A  C34  C33   108.76  3.000
 HI0  H34   C34  C33   109.32  3.000
 HI0  H34A  C34  N8    107.28  3.000
 HI0  H34   C34  N8    111.51  3.000
 HI0  C33   C34  N8    113.29  3.000
 HI0  H35B  C35  H35A  107.83  3.000
 HI0  H35B  C35  H35   107.65  3.000
 HI0  H35A  C35  H35   107.66  3.000
 HI0  H35B  C35  N8    110.13  3.000
 HI0  H35A  C35  N8    110.01  3.000
 HI0  H35   C35  N8    113.36  3.000
 HI0  H36B  C36  H36A  107.70  3.000
 HI0  H36B  C36  H36   107.74  3.000
 HI0  H36A  C36  H36   107.21  3.000
 HI0  H36B  C36  N8    113.14  3.000
 HI0  H36A  C36  N8    109.67  3.000
 HI0  H36   C36  N8    111.16  3.000
 HI0  H37A  C37  H37   108.43  3.000
 HI0  H37A  C37  C32   110.74  3.000
 HI0  H37   C37  C32   109.01  3.000
 HI0  H37A  C37  S2    110.57  3.000
 HI0  H37   C37  S2    109.47  3.000
 HI0  C32   C37  S2    108.59  3.000
 HI0  C43   C38  C39   119.39  3.000
 HI0  C43   C38  S2    123.72  3.000
 HI0  C39   C38  S2    116.87  3.000
 HI0  H39   C39  C40   119.70  3.000
 HI0  H39   C39  C38   120.10  3.000
 HI0  C40   C39  C38   120.20  3.000
 HI0  H40   C40  C41   120.19  3.000
 HI0  H40   C40  C39   119.35  3.000
 HI0  C41   C40  C39   120.45  3.000
 HI0  H41   C41  C42   120.36  3.000
 HI0  H41   C41  C40   120.32  3.000
 HI0  C42   C41  C40   119.32  3.000
 HI0  H42   C42  C43   119.18  3.000
 HI0  H42   C42  C41   120.13  3.000
 HI0  C43   C42  C41   120.69  3.000
 HI0  H43   C43  C42   119.06  3.000
 HI0  H43   C43  C38   121.00  3.000
 HI0  C42   C43  C38   119.94  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
 HI0  CONST_01  C18  C19  C23  N3    180.00   0.0  0
 HI0  CONST_02  C21  C22  C23  N3    180.00   0.0  0
 HI0  CONST_03  C25  C22  C23  N3      0.00   0.0  0
 HI0  CONST_04  C25  N4   C24  N3      0.00   0.0  0
 HI0  CONST_05  C23  N3   C24  N4      0.00   0.0  0
 HI0  CONST_06  C21  C22  C25  N4    180.00   0.0  0
 HI0  CONST_07  C23  C22  C25  N4      0.00   0.0  0
 HI0  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 HI0  CONST_09  C9   C10  C11  C6      0.00   0.0  0
 HI0  CONST_12  C10  C11  C6   C7      0.00   0.0  0
 HI0  CONST_13  C12  C11  C6   C7    180.00   0.0  0
 HI0  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 HI0  CONST_15  C11  C6   C7   C8      0.00   0.0  0
 HI0  CONST_16  C11  C10  C9   C8      0.00   0.0  0
 HI0  CONST_17  C12  C11  C10  C9    180.00   0.0  0
 HI0  CONST_20  C14  C13  C12  C11   180.00   0.0  0
 HI0  CONST_21  C16  C17  C12  C11   180.00   0.0  0
 HI0  CONST_22  C15  C14  C13  C12     0.00   0.0  0
 HI0  CONST_23  C15  C16  C17  C12     0.00   0.0  0
 HI0  CONST_24  C16  C17  C12  C13     0.00   0.0  0
 HI0  CONST_25  C16  C15  C14  C13     0.00   0.0  0
 HI0  CONST_26  C17  C12  C13  C14     0.00   0.0  0
 HI0  CONST_27  C17  C16  C15  C14     0.00   0.0  0
 HI0  CONST_28  C22  C23  C19  C18     0.00   0.0  0
 HI0  CONST_29  C22  C21  C20  C18     0.00   0.0  0
 HI0  CONST_30  C21  C20  C18  C19     0.00   0.0  0
 HI0  CONST_31  C24  N3   C23  C19   180.00   0.0  0
 HI0  CONST_32  C21  C22  C23  C19     0.00   0.0  0
 HI0  CONST_33  C25  C22  C23  C19   180.00   0.0  0
 HI0  CONST_34  C23  C19  C18  C20     0.00   0.0  0
 HI0  CONST_35  C23  C22  C21  C20     0.00   0.0  0
 HI0  CONST_36  C25  C22  C21  C20   180.00   0.0  0
 HI0  CONST_37  C24  N3   C23  C22     0.00   0.0  0
 HI0  CONST_38  C24  N4   C25  C22     0.00   0.0  0
 HI0  CONST_39  C29  C28  C27  C26     0.00   0.0  0
 HI0  CONST_40  C29  C30  C31  C26     0.00   0.0  0
 HI0  CONST_41  C30  C31  C26  C27     0.00   0.0  0
 HI0  CONST_42  C30  C29  C28  C27     0.00   0.0  0
 HI0  CONST_43  C31  C26  C27  C28     0.00   0.0  0
 HI0  CONST_44  C31  C30  C29  C28     0.00   0.0  0
 HI0  CONST_45  C41  C40  C39  C38     0.00   0.0  0
 HI0  CONST_46  C41  C42  C43  C38     0.00   0.0  0
 HI0  CONST_47  C42  C43  C38  C39     0.00   0.0  0
 HI0  CONST_48  C42  C41  C40  C39     0.00   0.0  0
 HI0  CONST_49  C43  C38  C39  C40     0.00   0.0  0
 HI0  CONST_50  C43  C42  C41  C40     0.00   0.0  0
 HI0  CONST_51  C23  C19  C18  N2    180.00   0.0  0
 HI0  CONST_52  C21  C20  C18  N2    180.00   0.0  0
 HI0  CONST_53  C28  C27  C26  S1    180.00   0.0  0
 HI0  CONST_54  C30  C31  C26  S1    180.00   0.0  0
 HI0  CONST_55  C13  C14  C15  CL1   180.00   0.0  0
 HI0  CONST_56  C17  C16  C15  CL1   180.00   0.0  0
 HI0  CONST_57  C40  C39  C38  S2    180.00   0.0  0
 HI0  CONST_58  C42  C43  C38  S2    180.00   0.0  0
 HI0  CONST_59  C8   C7   C6   C5    180.00   0.0  0
 HI0  CONST_60  C10  C11  C6   C5    180.00   0.0  0
 HI0  CONST_61  C12  C11  C6   C5      0.00   0.0  0
 HI0  CONST_62  C24  N4   C25  N5    180.00   0.0  0
 HI0  CONST_63  C21  C22  C25  N5      0.00   0.0  0
 HI0  CONST_64  C23  C22  C25  N5    180.00   0.0  0
 HI0  CONST_65  C26  C27  C28  N6    180.00   0.0  0
 HI0  CONST_66  C30  C29  C28  N6    180.00   0.0  0
 HI0  CONST_67  C27  C28  C29  N7    180.00   0.0  0
 HI0  CONST_68  C31  C30  C29  N7    180.00   0.0  0
 HI0  CONST_69  H19  C19  C18  N2      0.00   0.0  0
 HI0  CONST_70  H20  C20  C18  N2      0.00   0.0  0
 HI0  CONST_71  H8   C8   C7   C6    180.00   0.0  0
 HI0  CONST_72  H10  C10  C11  C6    180.00   0.0  0
 HI0  CONST_73  H9   C9   C8   C7    180.00   0.0  0
 HI0  CONST_74  H7   C7   C8   C9    180.00   0.0  0
 HI0  CONST_75  H13  C13  C12  C11     0.00   0.0  0
 HI0  CONST_76  H17  C17  C12  C11     0.00   0.0  0
 HI0  CONST_77  H14  C14  C13  C12   180.00   0.0  0
 HI0  CONST_78  H16  C16  C17  C12   180.00   0.0  0
 HI0  CONST_79  H21  C21  C20  C18   180.00   0.0  0
 HI0  CONST_80  H24  C24  N3   C23   180.00   0.0  0
 HI0  CONST_81  H30  C30  C31  C26   180.00   0.0  0
 HI0  CONST_82  H31  C31  C26  C27   180.00   0.0  0
 HI0  CONST_83  H27  C27  C28  C29   180.00   0.0  0
 HI0  CONST_84  H40  C40  C39  C38   180.00   0.0  0
 HI0  CONST_85  H42  C42  C43  C38   180.00   0.0  0
 HI0  CONST_86  H43  C43  C38  C39   180.00   0.0  0
 HI0  CONST_87  H41  C41  C40  C39   180.00   0.0  0
 HI0  CONST_88  H39  C39  C40  C41   180.00   0.0  0
 HI0  CONST_89  N4   C25  N5   S1      0.00   0.0  0
 HI0  CONST_90  C22  C25  N5   S1    180.00   0.0  0
 HI0  CONST_91  C27  C28  N6   O3      0.00   0.0  0
 HI0  CONST_92  C29  C28  N6   O3    180.00   0.0  0
 HI0  CONST_93  C27  C28  N6   O4    180.00   0.0  0
 HI0  CONST_94  C29  C28  N6   O4      0.00   0.0  0
 HI0  CONST_95  C32  N7   C29  C28   180.00   0.0  0
 HI0  CONST_96  C32  N7   C29  C30     0.00   0.0  0
 HI0  CONST_97  HN5  N5   C25  N4    180.00   0.0  0
 HI0  CONST_98  HN7  N7   C29  C28     0.00   0.0  0
 HI0  Var_01    C3   C2   N1   C1     60.48  30.0  1
 HI0  Var_02    C3   N2   C4   C1    -50.94  30.0  1
 HI0  Var_03    N2   C4   C1   N1     56.26  30.0  1
 HI0  Var_04    N2   C3   C2   N1    -54.05  30.0  1
 HI0  Var_05    C4   C1   N1   C2    -61.34  30.0  1
 HI0  Var_06    C4   N2   C3   C2     49.61  30.0  1
 HI0  Var_07    C19  C18  N2   C3   -173.14  30.0  2
 HI0  Var_08    C6   C5   N1   C1   -158.49  30.0  3
 HI0  Var_09    C7   C6   C5   N1   -128.48  30.0  2
 HI0  Var_10    C27  C26  S1   O1    -35.06  30.0  2
 HI0  Var_11    C26  S1   N5   C25    58.38  30.0  2
 HI0  Var_12    C39  C38  S2   C37   160.49  30.0  2
 HI0  Var_13    H37  C37  S2   C38   -44.87  30.0  3
 HI0  Var_14    C32  C33  C34  N8   -176.93  30.0  2
 HI0  Var_15    C35  N8   C34  C33   167.81  30.0  1
 HI0  Var_16    H35  C35  N8   C34    61.99  30.0  3
 HI0  Var_17    H36  C36  N8   C34    63.23  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HI0  chir_01  C32  N7  C33  C37  positiv

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
 HI0  plan-1  N7   0.020
 HI0  plan-1  C29  0.020
 HI0  plan-1  C32  0.020
 HI0  plan-1  HN7  0.020
 HI0  plan-2  C5   0.020
 HI0  plan-2  C6   0.020
 HI0  plan-2  C7   0.020
 HI0  plan-2  C8   0.020
 HI0  plan-2  C9   0.020
 HI0  plan-2  C10  0.020
 HI0  plan-2  C11  0.020
 HI0  plan-2  C12  0.020
 HI0  plan-2  H7   0.020
 HI0  plan-2  H8   0.020
 HI0  plan-2  H9   0.020
 HI0  plan-2  H10  0.020
 HI0  plan-3  CL1  0.020
 HI0  plan-3  C11  0.020
 HI0  plan-3  C12  0.020
 HI0  plan-3  C13  0.020
 HI0  plan-3  C14  0.020
 HI0  plan-3  C15  0.020
 HI0  plan-3  C16  0.020
 HI0  plan-3  C17  0.020
 HI0  plan-3  H13  0.020
 HI0  plan-3  H14  0.020
 HI0  plan-3  H16  0.020
 HI0  plan-3  H17  0.020
 HI0  plan-4  S1   0.020
 HI0  plan-4  N6   0.020
 HI0  plan-4  N7   0.020
 HI0  plan-4  C26  0.020
 HI0  plan-4  C27  0.020
 HI0  plan-4  C28  0.020
 HI0  plan-4  C29  0.020
 HI0  plan-4  C30  0.020
 HI0  plan-4  C31  0.020
 HI0  plan-4  H27  0.020
 HI0  plan-4  H30  0.020
 HI0  plan-4  H31  0.020
 HI0  plan-5  S2   0.020
 HI0  plan-5  C38  0.020
 HI0  plan-5  C39  0.020
 HI0  plan-5  C40  0.020
 HI0  plan-5  C41  0.020
 HI0  plan-5  C42  0.020
 HI0  plan-5  C43  0.020
 HI0  plan-5  H39  0.020
 HI0  plan-5  H40  0.020
 HI0  plan-5  H41  0.020
 HI0  plan-5  H42  0.020
 HI0  plan-5  H43  0.020
 HI0  plan-6  N2   0.020
 HI0  plan-6  N3   0.020
 HI0  plan-6  N4   0.020
 HI0  plan-6  N5   0.020
 HI0  plan-6  C18  0.020
 HI0  plan-6  C19  0.020
 HI0  plan-6  C20  0.020
 HI0  plan-6  C21  0.020
 HI0  plan-6  C22  0.020
 HI0  plan-6  C23  0.020
 HI0  plan-6  C24  0.020
 HI0  plan-6  C25  0.020
 HI0  plan-6  H19  0.020
 HI0  plan-6  H20  0.020
 HI0  plan-6  H21  0.020
 HI0  plan-6  H24  0.020
 HI0  plan-7  S1   0.020
 HI0  plan-7  N5   0.020
 HI0  plan-7  C25  0.020
 HI0  plan-7  HN5  0.020
 HI0  plan-8  O3   0.020
 HI0  plan-8  O4   0.020
 HI0  plan-8  N6   0.020
 HI0  plan-8  C28  0.020

