# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 20:46:46 2020
#   Inital geometry file: a 211 line input string
#   Ligand name: 4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1NC2CCOCC2)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC4)CC5=C(CCOC5)c6ccc(Cl)cc6
#
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
 1XV  1XV  4-(4-{[4-(4-chlorophenyl)-5,6-dihydro-2H-pyran-3-yl]methyl}piperazin-1-yl)-N-{[3-nitro-4-(tetrahydro-2H-pyran-4-ylamino)phenyl]sulfonyl}benzamide  ligand  86  48  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1XV
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
 1XV  C1    C   CR16   0  -0.311    8.5875   2.5254   0.8153
 1XV  C2    C   CR16   0  -0.306    9.0571   1.9190  -1.4511
 1XV  C3    C   CR16   0  -0.244   -0.2783  -1.2234   1.5099
 1XV  C4    C   CR16   0  -0.264   -0.5592  -2.5137  -0.4756
 1XV  CL4   CL  CL     0  -0.132    8.7797   5.8938  -1.3085
 1XV  C5    C   CR16   0  -0.335    1.0474  -1.0241   1.2033
 1XV  C6    C   CR16   0  -0.352    0.7672  -2.3132  -0.8001
 1XV  C7    C   CR16   0  -0.362   -6.7111   0.1452   0.9623
 1XV  C8    C   CR16   0  -0.188   -6.0658  -1.0095   1.2987
 1XV  C9    C   CR16   0  -0.196    8.5673   3.8658   0.4632
 1XV  C10   C   CR16   0  -0.198    9.0456   3.2558  -1.8213
 1XV  C11   C   CR16   0  -0.271   -5.9456  -1.6365  -1.0174
 1XV  C12   C   CR6    0   0.063    8.8196   1.5294  -0.1335
 1XV  C13   C   CR6    0  -0.070   -1.1157  -1.9804   0.6859
 1XV  C14   C   CR6    0   0.406    1.6198  -1.5583   0.0292
 1XV  C15   C   CR6    0   0.438   -7.0051   0.4922  -0.3847
 1XV  C16   C   CR6    0   0.201   -6.5969  -0.4596  -1.3708
 1XV  C17   C   CR6    0  -0.250   -5.6743  -1.9101   0.3006
 1XV  C18   C   CR6    0  -0.054    8.7971   4.2194  -0.8576
 1XV  C19   C   C      0   0.025    8.8452   0.1046   0.2661
 1XV  C20   C   C      0  -0.005    8.0602  -0.8301  -0.2815
 1XV  C22   C   CH2    0  -0.507    9.8331  -0.2614   1.3439
 1XV  C23   C   CH2    0  -0.186    8.1956  -2.2778   0.1129
 1XV  C24   C   CH2    0  -0.461   -9.4070   2.2299   0.9490
 1XV  C25   C   CH2    0  -0.474   -8.2287   3.9747  -0.3747
 1XV  C26   C   CH2    0  -0.316    3.4846  -1.9094  -1.5039
 1XV  C27   C   CH2    0  -0.308    3.9229  -1.1813   0.7657
 1XV  C28   C   CH2    0  -0.281    4.7489  -1.1895  -1.9366
 1XV  C29   C   CH2    0  -0.287    5.1653  -0.4731   0.2686
 1XV  C30   C   CH2    0  -0.190    9.5535  -1.6470   1.8906
 1XV  C31   C   CH2    0  -0.185   -9.8827   3.3485   1.8645
 1XV  C32   C   CH2    0  -0.184   -8.7782   4.9900   0.6167
 1XV  C33   C   CH1    0  -0.095   -8.0752   2.6201   0.3072
 1XV  C34   C   CH2    0  -0.346    6.9853  -0.5760  -1.3000
 1XV  N35   N   NT     0  -0.518    2.9337  -1.3275  -0.2937
 1XV  N36   N   NT     0  -0.423    5.7263  -1.1637  -0.8724
 1XV  N38   N   NC1    0  -0.847   -3.2425  -3.1093   0.4104
 1XV  N39   N   N      1   0.351   -6.8369  -0.2664  -2.7731
 1XV  O40   O   O      0  -0.386   -6.4660  -1.1152  -3.5521
 1XV  O41   O   O      0  -0.443   -3.0494  -1.4961   1.9656
 1XV  O42   O   O     -1  -0.415   -7.4064   0.7468  -3.1384
 1XV  O45   O   O2     0  -0.483    9.3659  -2.5617   0.8341
 1XV  O46   O   O2     0  -0.481  -10.0031   4.5745   1.1779
 1XV  S47   S   S      0   1.403   -4.8648  -3.4104   0.7051
 1XV  H1    H   HCR6   0   0.263    8.4023   2.2564   1.8479
 1XV  H2    H   HCR6   0   0.264    9.2615   1.1681  -2.2040
 1XV  H3    H   HCR6   0   0.263   -0.6710  -0.7831   2.4167
 1XV  H4    H   HCR6   0   0.251   -1.1488  -3.0982  -1.1709
 1XV  H5    H   HCR6   0   0.272    1.6349  -0.4244   1.8822
 1XV  H6    H   HCR6   0   0.277    1.1309  -2.7709  -1.7075
 1XV  H7    H   HCR6   0   0.296   -7.0075   0.8101   1.7594
 1XV  H8    H   HCR6   0   0.295   -5.8731  -1.2199   2.3406
 1XV  H9    H   HCR6   0   0.279    8.3743   4.6236   1.2105
 1XV  H10   H   HCR6   0   0.280    9.2334   3.5386  -2.8482
 1XV  H11   H   HCR6   0   0.320   -5.6579  -2.3304  -1.7943
 1XV  H22   H   HCH2   0   0.252   10.8522  -0.1970   0.9480
 1XV  H22A  H   HCH2   0   0.248    9.7824   0.4643   2.1607
 1XV  H23   H   HCH2   0   0.218    7.3037  -2.5950   0.6728
 1XV  H23A  H   HCH2   0   0.240    8.2203  -2.8919  -0.7928
 1XV  H24A  H   HCH2   0   0.239  -10.1456   2.0494   0.1626
 1XV  H25   H   HCH2   0   0.240   -8.9089   3.8856  -1.2282
 1XV  H25A  H   HCH2   0   0.259   -7.2661   4.3244  -0.7538
 1XV  H26   H   HCH2   0   0.259    2.7693  -1.8148  -2.3189
 1XV  H26A  H   HCH2   0   0.229    3.6947  -2.9788  -1.3668
 1XV  H27   H   HCH2   0   0.231    4.1999  -2.1683   1.1600
 1XV  H27A  H   HCH2   0   0.263    3.5212  -0.6011   1.5917
 1XV  H28   H   HCH2   0   0.248    5.1594  -1.7208  -2.7979
 1XV  H28A  H   HCH2   0   0.200    4.4852  -0.1733  -2.2762
 1XV  H29   H   HCH2   0   0.205    4.9197   0.5755   0.0266
 1XV  H29A  H   HCH2   0   0.251    5.8927  -0.4503   1.0830
 1XV  H30   H   HCH2   0   0.238   10.3892  -2.0086   2.4909
 1XV  H30A  H   HCH2   0   0.205    8.6654  -1.6183   2.5372
 1XV  H31   H   HCH2   0   0.244  -10.8652   3.1123   2.2751
 1XV  H31A  H   HCH2   0   0.203   -9.1881   3.4487   2.7118
 1XV  H32   H   HCH2   0   0.204   -8.0339   5.1665   1.4072
 1XV  H32A  H   HCH2   0   0.245   -8.9587   5.9437   0.1192
 1XV  H33   H   HCH1   0   0.256   -7.3144   2.7303   1.0867
 1XV  H34   H   HCH2   0   0.224    6.8785   0.4971  -1.5127
 1XV  H34A  H   HCH2   0   0.252    7.2721  -1.0564  -2.2423
 1XV  HN38  H   HNC1   0   0.444   -2.8256  -3.6960  -0.3005
 1XV  C21   C   C      0   0.586   -2.5216  -2.1504   1.0874
 1XV  N37   N   NH1    0  -0.676   -7.6151   1.6442  -0.6624
 1XV  O43   O   OS     0  -0.625   -5.0630  -3.6823   2.1129
 1XV  O44   O   OS     0  -0.644   -5.2031  -4.4202  -0.2819
 1XV  H24   H   HCH2   0   0.251   -9.3158   1.3083   1.5283
 1XV  HN37  H   HNH1   0   0.416   -7.8344   1.8239  -1.6296

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
 1XV  C9   C1    aromatic  1.386  0.020  1.386
 1XV  C1   C12   aromatic  1.395  0.020  1.395
 1XV  C1   H1    single    0.930  0.020  1.080
 1XV  C10  C2    aromatic  1.387  0.020  1.387
 1XV  C2   C12   aromatic  1.394  0.020  1.394
 1XV  C2   H2    single    0.930  0.020  1.080
 1XV  C5   C3    aromatic  1.375  0.020  1.375
 1XV  C3   C13   aromatic  1.398  0.020  1.398
 1XV  C3   H3    single    0.930  0.020  1.080
 1XV  C6   C4    aromatic  1.380  0.020  1.380
 1XV  C4   C13   aromatic  1.394  0.020  1.394
 1XV  C4   H4    single    0.930  0.020  1.080
 1XV  CL4  C18   single    1.734  0.020  1.734
 1XV  C14  C5    aromatic  1.411  0.020  1.411
 1XV  C5   H5    single    0.930  0.020  1.080
 1XV  C14  C6    aromatic  1.409  0.020  1.409
 1XV  C6   H6    single    0.930  0.020  1.080
 1XV  C15  C7    aromatic  1.422  0.020  1.422
 1XV  C7   C8    aromatic  1.365  0.020  1.365
 1XV  C7   H7    single    0.930  0.020  1.080
 1XV  C17  C8    aromatic  1.400  0.020  1.400
 1XV  C8   H8    single    0.930  0.020  1.080
 1XV  C18  C9    aromatic  1.386  0.020  1.386
 1XV  C9   H9    single    0.930  0.020  1.080
 1XV  C18  C10   aromatic  1.385  0.020  1.385
 1XV  C10  H10   single    0.930  0.020  1.080
 1XV  C16  C11   aromatic  1.391  0.020  1.391
 1XV  C11  C17   aromatic  1.373  0.020  1.373
 1XV  C11  H11   single    0.930  0.020  1.080
 1XV  C12  C19   single    1.480  0.020  1.480
 1XV  C13  C21   single    1.472  0.020  1.472
 1XV  N35  C14   single    1.373  0.020  1.373
 1XV  N37  C15   single    1.333  0.020  1.333
 1XV  C16  C15   aromatic  1.430  0.020  1.430
 1XV  N39  C16   single    1.436  0.020  1.436
 1XV  C17  S47   single    1.752  0.020  1.752
 1XV  C22  C19   single    1.507  0.020  1.507
 1XV  C19  C20   double    1.338  0.020  1.338
 1XV  C20  C34   single    1.502  0.020  1.502
 1XV  C20  C23   single    1.507  0.020  1.507
 1XV  N38  C21   single    1.377  0.020  1.377
 1XV  C21  O41   double    1.216  0.020  1.216
 1XV  C22  C30   single    1.516  0.020  1.516
 1XV  C22  H22   single    0.970  0.020  1.090
 1XV  C22  H22A  single    0.970  0.020  1.090
 1XV  O45  C23   single    1.404  0.020  1.404
 1XV  C23  H23   single    0.970  0.020  1.090
 1XV  C23  H23A  single    0.970  0.020  1.090
 1XV  C33  C24   single    1.529  0.020  1.529
 1XV  C24  C31   single    1.522  0.020  1.522
 1XV  C24  H24   single    0.970  0.020  1.090
 1XV  C24  H24A  single    0.970  0.020  1.090
 1XV  C25  C32   single    1.522  0.020  1.522
 1XV  C25  C33   single    1.524  0.020  1.524
 1XV  C25  H25   single    0.970  0.020  1.090
 1XV  C25  H25A  single    0.970  0.020  1.090
 1XV  C28  C26   single    1.518  0.020  1.518
 1XV  C26  N35   single    1.451  0.020  1.451
 1XV  C26  H26   single    0.970  0.020  1.090
 1XV  C26  H26A  single    0.970  0.020  1.090
 1XV  C29  C27   single    1.514  0.020  1.514
 1XV  N35  C27   single    1.457  0.020  1.457
 1XV  C27  H27   single    0.970  0.020  1.090
 1XV  C27  H27A  single    0.970  0.020  1.090
 1XV  C28  N36   single    1.445  0.020  1.445
 1XV  C28  H28   single    0.970  0.020  1.090
 1XV  C28  H28A  single    0.970  0.020  1.090
 1XV  N36  C29   single    1.447  0.020  1.447
 1XV  C29  H29   single    0.970  0.020  1.090
 1XV  C29  H29A  single    0.970  0.020  1.090
 1XV  C30  O45   single    1.410  0.020  1.410
 1XV  C30  H30   single    0.970  0.020  1.090
 1XV  C30  H30A  single    0.970  0.020  1.090
 1XV  O46  C31   single    1.410  0.020  1.410
 1XV  C31  H31   single    0.970  0.020  1.090
 1XV  C31  H31A  single    0.970  0.020  1.090
 1XV  C32  O46   single    1.410  0.020  1.410
 1XV  C32  H32   single    0.970  0.020  1.090
 1XV  C32  H32A  single    0.970  0.020  1.090
 1XV  N37  C33   single    1.451  0.020  1.451
 1XV  C33  H33   single    0.970  0.020  1.090
 1XV  C34  N36   single    1.454  0.020  1.454
 1XV  C34  H34   single    0.970  0.020  1.090
 1XV  C34  H34A  single    0.970  0.020  1.090
 1XV  N37  HN37  single    0.860  0.020  1.020
 1XV  N38  S47   single    1.676  0.020  1.676
 1XV  N38  HN38  single    0.860  0.020  1.020
 1XV  O42  N39   single    1.218  0.020  1.218
 1XV  O40  N39   double    1.210  0.020  1.210
 1XV  O43  S47   double    1.447  0.020  1.447
 1XV  S47  O44   double    1.452  0.020  1.452

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
 1XV  H1    C1   C12  119.97  3.000
 1XV  H1    C1   C9   118.68  3.000
 1XV  C12   C1   C9   121.34  3.000
 1XV  H2    C2   C12  119.70  3.000
 1XV  H2    C2   C10  118.96  3.000
 1XV  C12   C2   C10  121.34  3.000
 1XV  H3    C3   C13  119.81  3.000
 1XV  H3    C3   C5   118.54  3.000
 1XV  C13   C3   C5   121.65  3.000
 1XV  H4    C4   C13  121.61  3.000
 1XV  H4    C4   C6   116.79  3.000
 1XV  C13   C4   C6   121.60  3.000
 1XV  H5    C5   C14  120.85  3.000
 1XV  H5    C5   C3   117.70  3.000
 1XV  C14   C5   C3   121.44  3.000
 1XV  H6    C6   C14  121.21  3.000
 1XV  H6    C6   C4   117.38  3.000
 1XV  C14   C6   C4   121.40  3.000
 1XV  H7    C7   C15  119.51  3.000
 1XV  H7    C7   C8   117.96  3.000
 1XV  C15   C7   C8   122.53  3.000
 1XV  H8    C8   C17  120.82  3.000
 1XV  H8    C8   C7   119.13  3.000
 1XV  C17   C8   C7   120.04  3.000
 1XV  H9    C9   C18  120.60  3.000
 1XV  H9    C9   C1   120.30  3.000
 1XV  C18   C9   C1   119.09  3.000
 1XV  H10   C10  C18  120.65  3.000
 1XV  H10   C10  C2   120.26  3.000
 1XV  C18   C10  C2   119.09  3.000
 1XV  H11   C11  C17  120.63  3.000
 1XV  H11   C11  C16  119.04  3.000
 1XV  C17   C11  C16  120.34  3.000
 1XV  C19   C12  C2   121.41  3.000
 1XV  C19   C12  C1   120.44  3.000
 1XV  C2    C12  C1   118.13  3.000
 1XV  C21   C13  C4   124.36  3.000
 1XV  C21   C13  C3   118.30  3.000
 1XV  C4    C13  C3   117.34  3.000
 1XV  N35   C14  C6   122.07  3.000
 1XV  N35   C14  C5   121.35  3.000
 1XV  C6    C14  C5   116.57  3.000
 1XV  N37   C15  C16  124.21  3.000
 1XV  C16   C15  C7   115.59  3.000
 1XV  N37   C15  C7   120.20  3.000
 1XV  N39   C16  C15  122.43  3.000
 1XV  N39   C16  C11  116.13  3.000
 1XV  C15   C16  C11  121.44  3.000
 1XV  S47   C17  C11  118.92  3.000
 1XV  S47   C17  C8   121.02  3.000
 1XV  C11   C17  C8   120.05  3.000
 1XV  C10   C18  C9   121.00  3.000
 1XV  C10   C18  CL4  119.51  3.000
 1XV  C9    C18  CL4  119.49  3.000
 1XV  C22   C19  C20  120.51  3.000
 1XV  C20   C19  C12  123.50  3.000
 1XV  C22   C19  C12  115.99  3.000
 1XV  C34   C20  C23  113.85  3.000
 1XV  C23   C20  C19  120.76  3.000
 1XV  C34   C20  C19  125.39  3.000
 1XV  H22A  C22  H22  105.90  3.000
 1XV  H22A  C22  C30  109.19  3.000
 1XV  H22   C22  C30  110.85  3.000
 1XV  H22A  C22  C19  110.03  3.000
 1XV  H22   C22  C19  109.70  3.000
 1XV  C30   C22  C19  111.04  3.000
 1XV  H23A  C23  H23  106.13  3.000
 1XV  H23A  C23  O45  107.03  3.000
 1XV  H23   C23  O45  110.86  3.000
 1XV  H23A  C23  C20  108.94  3.000
 1XV  H23   C23  C20  109.73  3.000
 1XV  O45   C23  C20  113.82  3.000
 1XV  H24A  C24  H24  107.37  3.000
 1XV  H24A  C24  C33  109.17  3.000
 1XV  H24   C24  C33  111.42  3.000
 1XV  H24A  C24  C31  110.04  3.000
 1XV  H24   C24  C31  109.10  3.000
 1XV  C33   C24  C31  109.71  3.000
 1XV  H25A  C25  H25  107.64  3.000
 1XV  H25A  C25  C33  110.55  3.000
 1XV  H25   C25  C33  109.81  3.000
 1XV  H25A  C25  C32  109.32  3.000
 1XV  H25   C25  C32  109.74  3.000
 1XV  C33   C25  C32  109.75  3.000
 1XV  H26A  C26  H26  107.68  3.000
 1XV  H26A  C26  N35  111.03  3.000
 1XV  H26   C26  N35  109.88  3.000
 1XV  H26A  C26  C28  109.76  3.000
 1XV  H26   C26  C28  107.02  3.000
 1XV  N35   C26  C28  111.33  3.000
 1XV  H27A  C27  H27  107.47  3.000
 1XV  H27A  C27  N35  110.82  3.000
 1XV  H27   C27  N35  110.01  3.000
 1XV  H27A  C27  C29  107.65  3.000
 1XV  H27   C27  C29  109.35  3.000
 1XV  N35   C27  C29  111.43  3.000
 1XV  H28A  C28  H28  107.16  3.000
 1XV  H28A  C28  N36  111.82  3.000
 1XV  H28   C28  N36  109.58  3.000
 1XV  H28A  C28  C26  109.00  3.000
 1XV  H28   C28  C26  107.89  3.000
 1XV  N36   C28  C26  111.22  3.000
 1XV  H29A  C29  H29  106.97  3.000
 1XV  H29A  C29  N36  109.86  3.000
 1XV  H29   C29  N36  111.52  3.000
 1XV  H29A  C29  C27  108.15  3.000
 1XV  H29   C29  C27  109.49  3.000
 1XV  N36   C29  C27  110.72  3.000
 1XV  H30A  C30  H30  107.70  3.000
 1XV  H30A  C30  O45  110.51  3.000
 1XV  H30   C30  O45  107.42  3.000
 1XV  H30A  C30  C22  109.72  3.000
 1XV  H30   C30  C22  111.12  3.000
 1XV  O45   C30  C22  110.33  3.000
 1XV  H31A  C31  H31  107.37  3.000
 1XV  H31A  C31  O46  110.46  3.000
 1XV  H31   C31  O46  107.14  3.000
 1XV  H31A  C31  C24  109.44  3.000
 1XV  H31   C31  C24  110.42  3.000
 1XV  O46   C31  C24  111.89  3.000
 1XV  H32A  C32  H32  107.42  3.000
 1XV  H32A  C32  O46  107.18  3.000
 1XV  H32   C32  O46  110.43  3.000
 1XV  H32A  C32  C25  110.25  3.000
 1XV  H32   C32  C25  109.33  3.000
 1XV  O46   C32  C25  112.11  3.000
 1XV  H33   C33  N37  108.86  3.000
 1XV  H33   C33  C25  107.40  3.000
 1XV  N37   C33  C25  109.32  3.000
 1XV  H33   C33  C24  109.40  3.000
 1XV  N37   C33  C24  112.65  3.000
 1XV  C25   C33  C24  109.08  3.000
 1XV  H34A  C34  H34  106.67  3.000
 1XV  H34A  C34  N36  107.60  3.000
 1XV  H34   C34  N36  111.56  3.000
 1XV  H34A  C34  C20  108.76  3.000
 1XV  H34   C34  C20  111.46  3.000
 1XV  N36   C34  C20  110.60  3.000
 1XV  C27   N35  C26  112.88  3.000
 1XV  C27   N35  C14  119.73  3.000
 1XV  C26   N35  C14  119.48  3.000
 1XV  C34   N36  C29  112.01  3.000
 1XV  C34   N36  C28  112.12  3.000
 1XV  C29   N36  C28  109.08  3.000
 1XV  HN38  N38  S47  114.72  3.000
 1XV  HN38  N38  C21  122.23  3.000
 1XV  S47   N38  C21  123.04  3.000
 1XV  O42   N39  O40  122.24  3.000
 1XV  O40   N39  C16  118.89  3.000
 1XV  O42   N39  C16  118.87  3.000
 1XV  C30   O45  C23  111.39  3.000
 1XV  C32   O46  C31  112.08  3.000
 1XV  O44   S47  O43  119.91  3.000
 1XV  O44   S47  N38  103.36  3.000
 1XV  O43   S47  N38  109.71  3.000
 1XV  O44   S47  C17  109.32  3.000
 1XV  O43   S47  C17  108.79  3.000
 1XV  N38   S47  C17  104.64  3.000
 1XV  O41   C21  N38  120.16  3.000
 1XV  O41   C21  C13  123.34  3.000
 1XV  N38   C21  C13  116.50  3.000
 1XV  HN37  N37  C33  116.90  3.000
 1XV  HN37  N37  C15  116.97  3.000
 1XV  C33   N37  C15  125.97  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
 1XV  CONST_01  C10   C18  C9   C1      0.00   0.0  0
 1XV  CONST_02  C10   C2   C12  C1      0.00   0.0  0
 1XV  CONST_03  C9    C18  C10  C2      0.00   0.0  0
 1XV  CONST_04  C9    C1   C12  C2      0.00   0.0  0
 1XV  CONST_05  C6    C14  C5   C3      0.00   0.0  0
 1XV  CONST_06  C6    C4   C13  C3      0.00   0.0  0
 1XV  CONST_07  C5    C14  C6   C4      0.00   0.0  0
 1XV  CONST_08  C5    C3   C13  C4      0.00   0.0  0
 1XV  CONST_09  C11   C16  C15  C7      0.00   0.0  0
 1XV  CONST_10  C11   C17  C8   C7      0.00   0.0  0
 1XV  CONST_11  C16   C15  C7   C8      0.00   0.0  0
 1XV  CONST_12  C16   C11  C17  C8      0.00   0.0  0
 1XV  CONST_13  C18   C9   C1   C12     0.00   0.0  0
 1XV  CONST_14  C18   C10  C2   C12     0.00   0.0  0
 1XV  CONST_15  C14   C5   C3   C13     0.00   0.0  0
 1XV  CONST_16  C14   C6   C4   C13     0.00   0.0  0
 1XV  CONST_17  C17   C8   C7   C15     0.00   0.0  0
 1XV  CONST_18  C17   C11  C16  C15     0.00   0.0  0
 1XV  CONST_19  N35   C14  C5   C3    180.00   0.0  0
 1XV  CONST_20  N35   C14  C6   C4    180.00   0.0  0
 1XV  CONST_21  C19   C12  C1   C9    180.00   0.0  0
 1XV  CONST_22  C19   C12  C2   C10   180.00   0.0  0
 1XV  CONST_23  CL4   C18  C9   C1    180.00   0.0  0
 1XV  CONST_24  CL4   C18  C10  C2    180.00   0.0  0
 1XV  CONST_25  C21   C13  C3   C5    180.00   0.0  0
 1XV  CONST_26  C21   C13  C4   C6    180.00   0.0  0
 1XV  CONST_27  N39   C16  C15  C7    180.00   0.0  0
 1XV  CONST_28  S47   C17  C8   C7    180.00   0.0  0
 1XV  CONST_29  N37   C15  C7   C8    180.00   0.0  0
 1XV  CONST_30  N37   C15  C16  C11   180.00   0.0  0
 1XV  CONST_31  S47   C17  C11  C16   180.00   0.0  0
 1XV  CONST_32  N39   C16  C11  C17   180.00   0.0  0
 1XV  CONST_33  C33   N37  C15  C7      0.00   0.0  0
 1XV  CONST_34  C33   N37  C15  C16   180.00   0.0  0
 1XV  CONST_35  H2    C2   C12  C1    180.00   0.0  0
 1XV  CONST_36  H1    C1   C12  C2    180.00   0.0  0
 1XV  CONST_37  H4    C4   C13  C3    180.00   0.0  0
 1XV  CONST_38  H3    C3   C13  C4    180.00   0.0  0
 1XV  CONST_39  H6    C6   C14  C5    180.00   0.0  0
 1XV  CONST_40  H5    C5   C14  C6    180.00   0.0  0
 1XV  CONST_41  H11   C11  C17  C8    180.00   0.0  0
 1XV  CONST_42  H10   C10  C18  C9    180.00   0.0  0
 1XV  CONST_43  H9    C9   C18  C10   180.00   0.0  0
 1XV  CONST_44  H8    C8   C17  C11   180.00   0.0  0
 1XV  CONST_45  H7    C7   C15  C16   180.00   0.0  0
 1XV  CONST_46  O42   N39  C16  C11   180.00   0.0  0
 1XV  CONST_47  O40   N39  C16  C11     0.00   0.0  0
 1XV  CONST_48  O42   N39  C16  C15     0.00   0.0  0
 1XV  CONST_49  O40   N39  C16  C15   180.00   0.0  0
 1XV  CONST_50  HN37  N37  C15  C7    180.00   0.0  0
 1XV  CONST_51  S47   N38  C21  C13   180.00   0.0  0
 1XV  CONST_52  HN38  N38  C21  C13     0.00   0.0  0
 1XV  CONST_53  S47   N38  C21  O41     0.00   0.0  0
 1XV  Var_01    C22   C19  C12  C1    -56.66  30.0  2
 1XV  Var_02    C26   N35  C14  C5    179.31  30.0  2
 1XV  Var_03    C30   C22  C19  C12   166.87  30.0  1
 1XV  Var_04    C23   C20  C19  C12   176.26  30.0  1
 1XV  Var_05    C28   C26  N35  C14   160.67  30.0  1
 1XV  Var_06    C29   C27  N35  C14  -160.13  30.0  1
 1XV  Var_07    O45   C30  C22  C19    47.59  30.0  1
 1XV  Var_08    O45   C23  C20  C19   -13.39  30.0  1
 1XV  Var_09    C29   N36  C28  C26   -60.06  30.0  1
 1XV  Var_10    C28   N36  C29  C27    60.34  30.0  1
 1XV  Var_11    O46   C31  C24  C33    56.86  30.0  1
 1XV  Var_12    O46   C32  C25  C33   -56.63  30.0  1
 1XV  Var_13    N36   C28  C26  N35    55.16  30.0  1
 1XV  Var_14    N36   C29  C27  N35   -55.96  30.0  1
 1XV  Var_15    N36   C34  C20  C19  -127.69  30.0  3
 1XV  Var_16    H32   C32  O46  C31   -62.63  30.0  1
 1XV  Var_17    H31   C31  O46  C32   179.20  30.0  1
 1XV  Var_18    N38   C21  C13  C3   -167.35  30.0  2
 1XV  Var_19    N38   S47  C17  C8   -100.43  30.0  2
 1XV  Var_20    C21   N38  S47  C17    62.18  30.0  1

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
 1XV  chir_01  C33  C24  C25  N37  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
 1XV  plan-1  C3    0.020
 1XV  plan-1  C4    0.020
 1XV  plan-1  C5    0.020
 1XV  plan-1  C6    0.020
 1XV  plan-1  C13   0.020
 1XV  plan-1  C14   0.020
 1XV  plan-1  N35   0.020
 1XV  plan-1  H3    0.020
 1XV  plan-1  H4    0.020
 1XV  plan-1  H5    0.020
 1XV  plan-1  H6    0.020
 1XV  plan-1  C21   0.020
 1XV  plan-2  C1    0.020
 1XV  plan-2  C2    0.020
 1XV  plan-2  CL4   0.020
 1XV  plan-2  C9    0.020
 1XV  plan-2  C10   0.020
 1XV  plan-2  C12   0.020
 1XV  plan-2  C18   0.020
 1XV  plan-2  C19   0.020
 1XV  plan-2  H1    0.020
 1XV  plan-2  H2    0.020
 1XV  plan-2  H9    0.020
 1XV  plan-2  H10   0.020
 1XV  plan-3  C7    0.020
 1XV  plan-3  C8    0.020
 1XV  plan-3  C11   0.020
 1XV  plan-3  C15   0.020
 1XV  plan-3  C16   0.020
 1XV  plan-3  C17   0.020
 1XV  plan-3  N39   0.020
 1XV  plan-3  S47   0.020
 1XV  plan-3  H7    0.020
 1XV  plan-3  H8    0.020
 1XV  plan-3  H11   0.020
 1XV  plan-3  N37   0.020
 1XV  plan-4  C13   0.020
 1XV  plan-4  N38   0.020
 1XV  plan-4  O41   0.020
 1XV  plan-4  S47   0.020
 1XV  plan-4  HN38  0.020
 1XV  plan-4  C21   0.020
 1XV  plan-5  C16   0.020
 1XV  plan-5  N39   0.020
 1XV  plan-5  O40   0.020
 1XV  plan-5  O42   0.020
 1XV  plan-6  C15   0.020
 1XV  plan-6  C33   0.020
 1XV  plan-6  N37   0.020
 1XV  plan-6  HN37  0.020

