# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 20:20:57 2022
#   Inital geometry file: a 176 line input string
#   Ligand name: 5-chloranyl-~{N}-[[(4~{S},15~{R})-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(=O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3
#
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
 X1V  X1V  "5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide"  peptide  72  40  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_X1V
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
 X1V  C01  C   CR6   0  -0.009  33.7569  -0.5657  63.4984
 X1V  C02  C   C     0   0.536  32.3959  -0.2959  64.0565
 X1V  O03  O   O     0  -0.479  32.2139  -0.1261  65.2536
 X1V  N04  N   NH1   0  -0.658  31.4025  -0.2554  63.1520
 X1V  C05  C   CH1   0  -0.198  30.0107  -0.1274  63.4903
 X1V  C06  C   CH2   0  -0.309  29.5872   1.3464  63.6329
 X1V  N07  N   NH1   0  -0.648  29.8438   2.1198  62.4444
 X1V  C08  C   C     0   0.567  28.9363   2.2851  61.4680
 X1V  O09  O   O     0  -0.485  27.7907   1.8570  61.5223
 X1V  C10  C   CR5   0  -0.285  29.3709   3.0386  60.2775
 X1V  C11  C   CR15  0  -0.218  30.5127   3.7285  59.9854
 X1V  C12  C   CR15  0  -0.120  30.4930   4.3117  58.6961
 X1V  C13  C   CR5   0  -0.249  29.3260   4.0419  58.0469
 X1V  CL1  CL  CL    0  -0.068  28.8983   4.5459  56.4755
 X1V  S15  S   S2    0   0.319  28.2421   3.0956  58.9774
 X1V  C16  C   C     0   0.571  29.2128  -0.8124  62.3852
 X1V  O17  O   O     0  -0.488  29.6537  -0.8837  61.2473
 X1V  N18  N   NH1   0  -0.619  28.0142  -1.2829  62.7456
 X1V  C19  C   CH2   0  -0.325  27.1147  -1.8868  61.7927
 X1V  C20  C   CH2   0  -0.545  27.4448  -3.3441  61.4964
 X1V  S21  S   S2    0  -0.061  27.0252  -4.3701  62.9473
 X1V  S22  S   S2    0  -0.052  28.1475  -6.0609  62.6695
 X1V  C23  C   CH2   0  -0.551  29.5928  -5.8266  63.7727
 X1V  C24  C   CH2   0  -0.580  30.8798  -6.1955  63.0615
 X1V  C25  C   C     0   0.574  31.3109  -5.1541  62.0516
 X1V  O26  O   O     0  -0.488  31.1469  -3.9577  62.2460
 X1V  N27  N   NH1   0  -0.633  31.9129  -5.6303  60.9493
 X1V  C28  C   CH1   0  -0.186  32.5544  -4.7514  60.0101
 X1V  C29  C   CH1   0  -0.268  32.8801  -5.4690  58.6866
 X1V  C30  C   CH3   0  -0.649  31.6117  -6.0366  58.0563
 X1V  C31  C   CH3   0  -0.664  33.9577  -6.5413  58.8199
 X1V  C32  C   C     0   0.552  33.8128  -4.1474  60.6410
 X1V  O33  O   O     0  -0.469  34.3847  -4.6705  61.5812
 X1V  N34  N   NH1   0  -0.641  34.2495  -3.0156  60.0602
 X1V  C35  C   CH2   0  -0.326  35.4134  -2.3114  60.5337
 X1V  C36  C   CR6   0   0.102  35.2031  -1.5500  61.8241
 X1V  C37  C   CR16  0  -0.290  36.3071  -1.0815  62.5304
 X1V  C38  C   CR16  0  -0.229  36.1411  -0.3680  63.7084
 X1V  C39  C   CR16  0  -0.288  34.8696  -0.1153  64.2006
 X1V  C40  C   CR16  0  -0.346  33.9346  -1.2857  62.3182
 X1V  H1   H   HNH1  0   0.409  31.6093  -0.3135  62.1666
 X1V  H2   H   HCH1  0   0.290  29.8216  -0.6178  64.4486
 X1V  H3   H   HCH2  0   0.281  30.1505   1.7843  64.4561
 X1V  H4   H   HCH2  0   0.271  28.5312   1.4072  63.8932
 X1V  H5   H   HNH1  0   0.414  30.7868   2.4453  62.3060
 X1V  H6   H   HCR5  0   0.283  31.3511   3.8342  60.6603
 X1V  H7   H   HCR5  0   0.294  31.2982   4.8966  58.2771
 X1V  H8   H   HNH1  0   0.410  27.7313  -1.2323  63.7109
 X1V  H9   H   HCH2  0   0.274  27.1514  -1.3286  60.8563
 X1V  H10  H   HCH2  0   0.274  26.0978  -1.7860  62.1735
 X1V  H11  H   HCH2  0   0.281  26.8667  -3.6877  60.6391
 X1V  H12  H   HCH2  0   0.285  28.5038  -3.4631  61.2748
 X1V  H13  H   HCH2  0   0.288  29.4517  -6.4559  64.6499
 X1V  H14  H   HCH2  0   0.286  29.6069  -4.7878  64.0961
 X1V  H15  H   HCH2  0   0.270  30.8098  -7.1873  62.6095
 X1V  H16  H   HCH2  0   0.294  31.6766  -6.2636  63.8101
 X1V  H17  H   HNH1  0   0.405  32.0980  -6.6194  60.8920
 X1V  H18  H   HCH1  0   0.280  31.8614  -3.9383  59.7718
 X1V  H19  H   HCH1  0   0.251  33.2636  -4.6929  58.0177
 X1V  H20  H   HCH3  0   0.232  30.8344  -5.2762  57.9657
 X1V  H21  H   HCH3  0   0.236  31.8257  -6.4151  57.0564
 X1V  H22  H   HCH3  0   0.223  31.2044  -6.8644  58.6385
 X1V  H23  H   HCH3  0   0.238  34.9066  -6.1364  59.1720
 X1V  H24  H   HCH3  0   0.223  33.6653  -7.3455  59.4985
 X1V  H25  H   HCH3  0   0.240  34.1422  -6.9990  57.8478
 X1V  H26  H   HNH1  0   0.409  33.7017  -2.5916  59.3288
 X1V  H27  H   HCH2  0   0.262  36.2441  -3.0085  60.6568
 X1V  H28  H   HCH2  0   0.280  35.7109  -1.6130  59.7503
 X1V  H29  H   HCR6  0   0.256  37.3063  -1.2833  62.1612
 X1V  H30  H   HCR6  0   0.260  37.0085  -0.0129  64.2494
 X1V  H31  H   HCR6  0   0.257  34.7446   0.4343  65.1239
 X1V  H32  H   HCR6  0   0.246  33.0786  -1.6810  61.7858

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
 X1V  CL1  C13  single    1.705  0.020  1.705
 X1V  C30  C29  single    1.526  0.020  1.526
 X1V  C13  C12  aromatic  1.362  0.020  1.362
 X1V  C13  S15  aromatic  1.714  0.020  1.714
 X1V  C12  C11  aromatic  1.415  0.020  1.415
 X1V  C29  C31  single    1.526  0.020  1.526
 X1V  C29  C28  single    1.540  0.020  1.540
 X1V  S15  C10  aromatic  1.723  0.020  1.723
 X1V  C11  C10  aromatic  1.366  0.020  1.366
 X1V  C28  N27  single    1.437  0.020  1.437
 X1V  C28  C32  single    1.532  0.020  1.532
 X1V  C10  C08  single    1.475  0.020  1.475
 X1V  N34  C32  single    1.345  0.020  1.345
 X1V  N34  C35  single    1.440  0.020  1.440
 X1V  N27  C25  single    1.343  0.020  1.343
 X1V  C32  O33  double    1.218  0.020  1.218
 X1V  C35  C36  single    1.513  0.020  1.513
 X1V  O17  C16  double    1.222  0.020  1.222
 X1V  C08  O09  double    1.224  0.020  1.224
 X1V  C08  N07  single    1.343  0.020  1.343
 X1V  C25  O26  double    1.223  0.020  1.223
 X1V  C25  C24  single    1.513  0.020  1.513
 X1V  C20  C19  single    1.523  0.020  1.523
 X1V  C20  S21  single    1.826  0.020  1.826
 X1V  C19  N18  single    1.443  0.020  1.443
 X1V  N07  C06  single    1.441  0.020  1.441
 X1V  C36  C40  aromatic  1.387  0.020  1.387
 X1V  C36  C37  single    1.392  0.020  1.392
 X1V  C24  C23  single    1.516  0.020  1.516
 X1V  C16  N18  single    1.337  0.020  1.337
 X1V  C16  C05  single    1.526  0.020  1.526
 X1V  C40  C01  aromatic  1.394  0.020  1.394
 X1V  S22  S21  single    2.048  0.020  2.048
 X1V  S22  C23  single    1.833  0.020  1.833
 X1V  C37  C38  aromatic  1.387  0.020  1.387
 X1V  N04  C05  single    1.438  0.020  1.438
 X1V  N04  C02  single    1.344  0.020  1.344
 X1V  C05  C06  single    1.540  0.020  1.540
 X1V  C01  C02  single    1.495  0.020  1.495
 X1V  C01  C39  single    1.391  0.020  1.391
 X1V  C38  C39  aromatic  1.387  0.020  1.387
 X1V  C02  O03  double    1.223  0.020  1.223
 X1V  N04  H1   single    0.860  0.020  1.020
 X1V  C05  H2   single    0.970  0.020  1.090
 X1V  C06  H3   single    0.970  0.020  1.090
 X1V  C06  H4   single    0.970  0.020  1.090
 X1V  N07  H5   single    0.860  0.020  1.020
 X1V  C11  H6   single    0.930  0.020  1.080
 X1V  C12  H7   single    0.930  0.020  1.080
 X1V  N18  H8   single    0.860  0.020  1.020
 X1V  C19  H9   single    0.970  0.020  1.090
 X1V  C19  H10  single    0.970  0.020  1.090
 X1V  C20  H11  single    0.970  0.020  1.090
 X1V  C20  H12  single    0.970  0.020  1.090
 X1V  C23  H13  single    0.970  0.020  1.090
 X1V  C23  H14  single    0.970  0.020  1.090
 X1V  C24  H15  single    0.970  0.020  1.090
 X1V  C24  H16  single    0.970  0.020  1.090
 X1V  N27  H17  single    0.860  0.020  1.020
 X1V  C28  H18  single    0.970  0.020  1.090
 X1V  C29  H19  single    0.970  0.020  1.090
 X1V  C30  H20  single    0.970  0.020  1.090
 X1V  C30  H21  single    0.970  0.020  1.090
 X1V  C30  H22  single    0.970  0.020  1.090
 X1V  C31  H23  single    0.970  0.020  1.090
 X1V  C31  H24  single    0.970  0.020  1.090
 X1V  C31  H25  single    0.970  0.020  1.090
 X1V  N34  H26  single    0.860  0.020  1.020
 X1V  C35  H27  single    0.970  0.020  1.090
 X1V  C35  H28  single    0.970  0.020  1.090
 X1V  C37  H29  single    0.930  0.020  1.080
 X1V  C38  H30  single    0.930  0.020  1.080
 X1V  C39  H31  single    0.930  0.020  1.080
 X1V  C40  H32  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
 X1V  C40  C01  C39  119.53  3.000
 X1V  C39  C01  C02  118.77  3.000
 X1V  C40  C01  C02  121.68  3.000
 X1V  N04  C02  O03  123.00  3.000
 X1V  O03  C02  C01  121.73  3.000
 X1V  N04  C02  C01  115.27  3.000
 X1V  H1   N04  C05  115.69  3.000
 X1V  H1   N04  C02  120.27  3.000
 X1V  C05  N04  C02  124.03  3.000
 X1V  H2   C05  C16  110.07  3.000
 X1V  H2   C05  C06  107.50  3.000
 X1V  C16  C05  C06  110.67  3.000
 X1V  H2   C05  N04  109.50  3.000
 X1V  C06  C05  N04  111.91  3.000
 X1V  C16  C05  N04  107.20  3.000
 X1V  H4   C06  H3   107.35  3.000
 X1V  H4   C06  N07  109.86  3.000
 X1V  H3   C06  N07  108.39  3.000
 X1V  H4   C06  C05  110.00  3.000
 X1V  H3   C06  C05  108.21  3.000
 X1V  N07  C06  C05  112.85  3.000
 X1V  H5   N07  C08  119.54  3.000
 X1V  H5   N07  C06  116.96  3.000
 X1V  C08  N07  C06  123.04  3.000
 X1V  C10  C08  O09  119.36  3.000
 X1V  O09  C08  N07  123.85  3.000
 X1V  C10  C08  N07  116.79  3.000
 X1V  S15  C10  C11  111.70  3.000
 X1V  C11  C10  C08  132.63  3.000
 X1V  S15  C10  C08  115.66  3.000
 X1V  H6   C11  C12  122.62  3.000
 X1V  H6   C11  C10  124.34  3.000
 X1V  C12  C11  C10  113.05  3.000
 X1V  H7   C12  C13  124.13  3.000
 X1V  H7   C12  C11  124.50  3.000
 X1V  C13  C12  C11  111.37  3.000
 X1V  S15  C13  CL1  120.34  3.000
 X1V  S15  C13  C12  113.10  3.000
 X1V  CL1  C13  C12  126.56  3.000
 X1V  C13  S15  C10   90.78  3.000
 X1V  N18  C16  O17  123.62  3.000
 X1V  N18  C16  C05  115.57  3.000
 X1V  O17  C16  C05  120.79  3.000
 X1V  H8   N18  C19  118.61  3.000
 X1V  H8   N18  C16  119.50  3.000
 X1V  C19  N18  C16  121.88  3.000
 X1V  H10  C19  H9   106.49  3.000
 X1V  H10  C19  C20  111.00  3.000
 X1V  H9   C19  C20  108.38  3.000
 X1V  H10  C19  N18  108.19  3.000
 X1V  H9   C19  N18  109.38  3.000
 X1V  C20  C19  N18  113.19  3.000
 X1V  H12  C20  H11  108.75  3.000
 X1V  H12  C20  S21  108.91  3.000
 X1V  H11  C20  S21  109.03  3.000
 X1V  H12  C20  C19  110.79  3.000
 X1V  H11  C20  C19  109.86  3.000
 X1V  S21  C20  C19  109.47  3.000
 X1V  S22  S21  C20  103.31  3.000
 X1V  C23  S22  S21  104.17  3.000
 X1V  H14  C23  H13  108.31  3.000
 X1V  H14  C23  C24  111.15  3.000
 X1V  H13  C23  C24  110.33  3.000
 X1V  H14  C23  S22  108.12  3.000
 X1V  H13  C23  S22  107.99  3.000
 X1V  C24  C23  S22  110.84  3.000
 X1V  H16  C24  H15  105.84  3.000
 X1V  H16  C24  C25  106.96  3.000
 X1V  H15  C24  C25  111.53  3.000
 X1V  H16  C24  C23  108.18  3.000
 X1V  H15  C24  C23  111.14  3.000
 X1V  C25  C24  C23  112.80  3.000
 X1V  N27  C25  O26  122.50  3.000
 X1V  O26  C25  C24  121.93  3.000
 X1V  N27  C25  C24  115.55  3.000
 X1V  H17  N27  C28  118.75  3.000
 X1V  H17  N27  C25  118.48  3.000
 X1V  C28  N27  C25  121.29  3.000
 X1V  H18  C28  C32  108.48  3.000
 X1V  H18  C28  C29  107.02  3.000
 X1V  C32  C28  C29  111.34  3.000
 X1V  H18  C28  N27  108.29  3.000
 X1V  C32  C28  N27  109.80  3.000
 X1V  C29  C28  N27  111.77  3.000
 X1V  H19  C29  C31  107.72  3.000
 X1V  H19  C29  C30  107.62  3.000
 X1V  C31  C29  C30  111.20  3.000
 X1V  H19  C29  C28  105.61  3.000
 X1V  C31  C29  C28  113.68  3.000
 X1V  C30  C29  C28  110.64  3.000
 X1V  H22  C30  H21  107.41  3.000
 X1V  H22  C30  H20  107.88  3.000
 X1V  H21  C30  H20  107.79  3.000
 X1V  H22  C30  C29  111.85  3.000
 X1V  H21  C30  C29  110.17  3.000
 X1V  H20  C30  C29  111.55  3.000
 X1V  H25  C31  H24  106.88  3.000
 X1V  H25  C31  H23  107.26  3.000
 X1V  H24  C31  H23  107.81  3.000
 X1V  H25  C31  C29  109.67  3.000
 X1V  H24  C31  C29  112.50  3.000
 X1V  H23  C31  C29  112.45  3.000
 X1V  N34  C32  O33  122.82  3.000
 X1V  O33  C32  C28  122.28  3.000
 X1V  N34  C32  C28  114.88  3.000
 X1V  H26  N34  C35  118.18  3.000
 X1V  H26  N34  C32  119.41  3.000
 X1V  C35  N34  C32  122.13  3.000
 X1V  H28  C35  H27  106.40  3.000
 X1V  H28  C35  C36  109.16  3.000
 X1V  H27  C35  C36  109.33  3.000
 X1V  H28  C35  N34  107.30  3.000
 X1V  H27  C35  N34  109.87  3.000
 X1V  C36  C35  N34  114.46  3.000
 X1V  C40  C36  C37  118.73  3.000
 X1V  C37  C36  C35  119.47  3.000
 X1V  C40  C36  C35  121.80  3.000
 X1V  H29  C37  C38  119.68  3.000
 X1V  H29  C37  C36  119.71  3.000
 X1V  C38  C37  C36  120.60  3.000
 X1V  H30  C38  C39  119.84  3.000
 X1V  H30  C38  C37  119.83  3.000
 X1V  C39  C38  C37  120.32  3.000
 X1V  H31  C39  C38  120.10  3.000
 X1V  H31  C39  C01  120.20  3.000
 X1V  C38  C39  C01  119.69  3.000
 X1V  H32  C40  C36  118.58  3.000
 X1V  H32  C40  C01  120.27  3.000
 X1V  C36  C40  C01  121.11  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
 X1V  CONST_01  C37  C36  C40  C01     0.00   0.0  0
 X1V  CONST_02  C37  C38  C39  C01     0.00   0.0  0
 X1V  CONST_03  C12  C13  S15  C10     0.00   0.0  0
 X1V  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 X1V  CONST_05  S15  C13  C12  C11     0.00   0.0  0
 X1V  CONST_06  C13  S15  C10  C11     0.00   0.0  0
 X1V  CONST_07  S15  C10  C11  C12     0.00   0.0  0
 X1V  CONST_08  C39  C01  C40  C36     0.00   0.0  0
 X1V  CONST_09  C39  C38  C37  C36     0.00   0.0  0
 X1V  CONST_10  C40  C36  C37  C38     0.00   0.0  0
 X1V  CONST_11  C40  C01  C39  C38     0.00   0.0  0
 X1V  CONST_12  C05  N04  C02  C01   180.00   0.0  0
 X1V  CONST_13  C19  N18  C16  C05   180.00   0.0  0
 X1V  CONST_14  C28  N27  C25  C24   180.00   0.0  0
 X1V  CONST_15  C35  N34  C32  C28   180.00   0.0  0
 X1V  CONST_16  C13  S15  C10  C08   180.00   0.0  0
 X1V  CONST_17  C12  C11  C10  C08   180.00   0.0  0
 X1V  CONST_18  CL1  C13  S15  C10   180.00   0.0  0
 X1V  CONST_19  CL1  C13  C12  C11   180.00   0.0  0
 X1V  CONST_20  C05  N04  C02  O03     0.00   0.0  0
 X1V  CONST_21  C19  N18  C16  O17     0.00   0.0  0
 X1V  CONST_22  C28  N27  C25  O26     0.00   0.0  0
 X1V  CONST_23  C35  N34  C32  O33     0.00   0.0  0
 X1V  CONST_24  H30  C38  C39  C01   180.00   0.0  0
 X1V  CONST_25  H32  C40  C01  C02     0.00   0.0  0
 X1V  CONST_26  H31  C39  C01  C02     0.00   0.0  0
 X1V  CONST_27  H7   C12  C11  C10   180.00   0.0  0
 X1V  CONST_28  H6   C11  C12  C13   180.00   0.0  0
 X1V  CONST_29  H7   C12  C13  S15   180.00   0.0  0
 X1V  CONST_30  H6   C11  C10  S15   180.00   0.0  0
 X1V  CONST_31  H32  C40  C36  C35     0.00   0.0  0
 X1V  CONST_32  H29  C37  C36  C35     0.00   0.0  0
 X1V  CONST_33  H30  C38  C37  C36   180.00   0.0  0
 X1V  CONST_34  H32  C40  C36  C37   180.00   0.0  0
 X1V  CONST_35  H31  C39  C38  C37   180.00   0.0  0
 X1V  CONST_36  H32  C40  C01  C39   180.00   0.0  0
 X1V  CONST_37  H29  C37  C38  C39   180.00   0.0  0
 X1V  CONST_38  H29  C37  C36  C40   180.00   0.0  0
 X1V  CONST_39  H31  C39  C01  C40   180.00   0.0  0
 X1V  CONST_40  H1   N04  C02  C01     0.00   0.0  0
 X1V  CONST_41  H8   N18  C16  C05     0.00   0.0  0
 X1V  CONST_42  H17  N27  C25  C24     0.00   0.0  0
 X1V  CONST_43  H26  N34  C32  C28     0.00   0.0  0
 X1V  CONST_44  H1   N04  C02  O03   180.00   0.0  0
 X1V  CONST_45  H8   N18  C16  O17   180.00   0.0  0
 X1V  CONST_46  H17  N27  C25  O26   180.00   0.0  0
 X1V  CONST_47  H26  N34  C32  O33   180.00   0.0  0
 X1V  CONST_48  C10  C08  N07  C06   180.00   0.0  0
 X1V  CONST_49  H5   N07  C08  C10     0.00   0.0  0
 X1V  CONST_50  O09  C08  N07  C06     0.00   0.0  0
 X1V  CONST_51  H5   N07  C08  O09   180.00   0.0  0
 X1V  Var_01    C40  C01  C02  N04   -27.24  30.0  1
 X1V  Var_02    C39  C01  C02  N04   154.57  30.0  1
 X1V  Var_03    C20  C19  N18  C16    81.31  30.0  1
 X1V  Var_04    S21  C20  C19  N18    71.32  30.0  1
 X1V  Var_05    S22  S21  C20  C19  -159.26  30.0  1
 X1V  Var_06    C23  S22  S21  C20   100.31  30.0  1
 X1V  Var_07    C24  C23  S22  S21  -135.16  30.0  1
 X1V  Var_08    C25  C24  C23  S22    74.72  30.0  1
 X1V  Var_09    N27  C25  C24  C23  -145.40  30.0  1
 X1V  Var_10    C36  C35  N34  C32   -74.17  30.0  1
 X1V  Var_11    C40  C36  C35  N34   -15.07  30.0  1
 X1V  Var_12    C37  C36  C35  N34   165.91  30.0  1
 X1V  Var_13    C40  C01  C02  O03   152.75  30.0  1
 X1V  Var_14    C39  C01  C02  O03   -25.43  30.0  1
 X1V  Var_15    O26  C25  C24  C23    36.21  30.0  1
 X1V  Var_16    H9   C19  N18  C16   -39.64  30.0  1
 X1V  Var_17    H10  C19  N18  C16  -155.25  30.0  1
 X1V  Var_18    H11  C20  C19  N18  -168.98  30.0  1
 X1V  Var_19    H12  C20  C19  N18   -48.80  30.0  1
 X1V  Var_20    H8   N18  C19  C20   -97.60  30.0  1
 X1V  Var_21    H9   C19  C20  S21  -167.16  30.0  1
 X1V  Var_22    H10  C19  C20  S21   -50.56  30.0  1
 X1V  Var_23    H13  C23  S22  S21   103.88  30.0  1
 X1V  Var_24    H14  C23  S22  S21   -13.11  30.0  1
 X1V  Var_25    H11  C20  S21  S22    80.53  30.0  1
 X1V  Var_26    H12  C20  S21  S22   -38.00  30.0  1
 X1V  Var_27    H15  C24  C23  S22   -51.39  30.0  1
 X1V  Var_28    H16  C24  C23  S22  -167.17  30.0  1
 X1V  Var_29    H13  C23  C24  C25  -165.71  30.0  1
 X1V  Var_30    H14  C23  C24  C25   -45.55  30.0  1
 X1V  Var_31    H15  C24  C25  N27   -19.50  30.0  1
 X1V  Var_32    H16  C24  C25  N27    95.78  30.0  1
 X1V  Var_33    H27  C35  N34  C32    49.26  30.0  1
 X1V  Var_34    H28  C35  N34  C32   164.54  30.0  1
 X1V  Var_35    H26  N34  C35  C36    99.78  30.0  1
 X1V  Var_36    H27  C35  C36  C37    42.18  30.0  1
 X1V  Var_37    H28  C35  C36  C37   -73.83  30.0  1
 X1V  Var_38    H27  C35  C36  C40  -138.79  30.0  1
 X1V  Var_39    H28  C35  C36  C40   105.19  30.0  1
 X1V  Var_40    S15  C10  C08  N07   173.97  30.0  2
 X1V  Var_41    C11  C10  C08  N07    -6.53  30.0  2
 X1V  Var_42    S15  C10  C08  O09    -6.46  30.0  2
 X1V  Var_43    C11  C10  C08  O09   173.04  30.0  2
 X1V  Var_44    H15  C24  C25  O26   162.12  30.0  1
 X1V  Var_45    H16  C24  C25  O26   -82.60  30.0  1
 X1V  Var_46    C08  N07  C06  C05    91.81  30.0  1
 X1V  Var_47    H5   N07  C06  C05   -80.39  30.0  1
 X1V  Var_48    H20  C30  C29  C28    52.21  30.0  3
 X1V  Var_49    H21  C30  C29  C28   171.88  30.0  3
 X1V  Var_50    H22  C30  C29  C28   -68.72  30.0  3
 X1V  Var_51    H23  C31  C29  C28   -60.26  30.0  3
 X1V  Var_52    H24  C31  C29  C28    61.70  30.0  3
 X1V  Var_53    H25  C31  C29  C28  -179.51  30.0  3
 X1V  Var_54    H3   C06  N07  C08  -148.36  30.0  3
 X1V  Var_55    H4   C06  N07  C08   -31.34  30.0  3
 X1V  Var_56    H23  C31  C29  C30   174.08  30.0  3
 X1V  Var_57    H24  C31  C29  C30   -63.96  30.0  3
 X1V  Var_58    H25  C31  C29  C30    54.84  30.0  3
 X1V  Var_59    H20  C30  C29  C31   179.54  30.0  3
 X1V  Var_60    H21  C30  C29  C31   -60.79  30.0  3
 X1V  Var_61    H22  C30  C29  C31    58.61  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
 X1V  chir_01  C05  C16  N04  C06  negativ
 X1V  chir_02  C28  C29  N27  C32  negativ

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
 X1V  plan-1  C01  0.020
 X1V  plan-1  C02  0.020
 X1V  plan-1  C35  0.020
 X1V  plan-1  C36  0.020
 X1V  plan-1  C37  0.020
 X1V  plan-1  C38  0.020
 X1V  plan-1  C39  0.020
 X1V  plan-1  C40  0.020
 X1V  plan-1  H29  0.020
 X1V  plan-1  H30  0.020
 X1V  plan-1  H31  0.020
 X1V  plan-1  H32  0.020
 X1V  plan-2  C08  0.020
 X1V  plan-2  C10  0.020
 X1V  plan-2  C11  0.020
 X1V  plan-2  C12  0.020
 X1V  plan-2  C13  0.020
 X1V  plan-2  CL1  0.020
 X1V  plan-2  S15  0.020
 X1V  plan-2  H6   0.020
 X1V  plan-2  H7   0.020
 X1V  plan-3  C01  0.020
 X1V  plan-3  C02  0.020
 X1V  plan-3  O03  0.020
 X1V  plan-3  N04  0.020
 X1V  plan-3  C05  0.020
 X1V  plan-3  H1   0.020
 X1V  plan-4  C06  0.020
 X1V  plan-4  N07  0.020
 X1V  plan-4  C08  0.020
 X1V  plan-4  O09  0.020
 X1V  plan-4  C10  0.020
 X1V  plan-4  H5   0.020
 X1V  plan-5  C05  0.020
 X1V  plan-5  C16  0.020
 X1V  plan-5  O17  0.020
 X1V  plan-5  N18  0.020
 X1V  plan-5  C19  0.020
 X1V  plan-5  H8   0.020
 X1V  plan-6  C24  0.020
 X1V  plan-6  C25  0.020
 X1V  plan-6  O26  0.020
 X1V  plan-6  N27  0.020
 X1V  plan-6  C28  0.020
 X1V  plan-6  H17  0.020
 X1V  plan-7  C28  0.020
 X1V  plan-7  C32  0.020
 X1V  plan-7  O33  0.020
 X1V  plan-7  N34  0.020
 X1V  plan-7  C35  0.020
 X1V  plan-7  H26  0.020

