# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 00:41:10 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
#
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
 2V1  2V1  4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide  ligand  71  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2V1
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
 2V1  C1   C  CR6   0   0.443   4.8978   0.1727  -0.1168
 2V1  N2   N  N     0  -0.482   3.9695   1.0748  -0.0479
 2V1  C3   C  CR6   0   0.182   4.2757   2.3996  -0.0988
 2V1  C4   C  CR16  0  -0.044   5.5548   2.8414  -0.2175
 2V1  C5   C  CR56  0   0.413   6.2704   0.5474  -0.2302
 2V1  N6   N  N     0  -0.484   6.5441   1.8890  -0.2738
 2V1  C7   C  CR15  0  -0.097   7.8978   2.0066  -0.3789
 2V1  C8   C  CR15  0  -0.207   8.3729   0.7177  -0.3900
 2V1  N9   N  N     0  -0.456   7.3636  -0.1804  -0.2982
 2V1  N10  N  NH1   0  -0.771   4.5969  -1.1540  -0.0742
 2V1  C11  C  CR6   0   0.343   3.3093  -1.6639   0.1200
 2V1  C12  C  CR16  0  -0.272   2.2075  -1.1483  -0.5650
 2V1  C13  C  CR16  0  -0.278   0.9383  -1.6234  -0.2918
 2V1  C14  C  CR6   0  -0.081   0.7427  -2.6594   0.6164
 2V1  C15  C  CR16  0  -0.253   1.8497  -3.2212   1.2429
 2V1  C16  C  CR16  0  -0.311   3.1205  -2.7184   1.0101
 2V1  C17  C  CR6   0   0.062   3.1110   3.3074  -0.0281
 2V1  C18  C  C     0   0.524  -0.6534  -3.0360   0.9907
 2V1  O19  O  O     0  -0.479  -1.4022  -2.1692   1.4278
 2V1  N20  N  NT    0  -0.452  -1.0163  -4.3285   0.8696
 2V1  C21  C  CH2   0  -0.340  -2.3521  -4.7575   1.2536
 2V1  C22  C  CH2   0  -0.188  -3.1744  -5.0512   0.0106
 2V1  O23  O  O2    0  -0.482  -2.5333  -6.0037  -0.8110
 2V1  C24  C  CH2   0  -0.171  -1.2456  -5.5814  -1.1965
 2V1  C25  C  CH2   0  -0.338  -0.3573  -5.2961   0.0060
 2V1  C26  C  CR16  0  -0.413   1.8416   2.7484  -0.0945
 2V1  C27  C  CR6   0   0.440   0.6886   3.5273  -0.0383
 2V1  C28  C  CR16  0  -0.325   0.8036   4.9091   0.0956
 2V1  C29  C  CR16  0  -0.225   2.0753   5.4667   0.1692
 2V1  C30  C  CR16  0  -0.357   3.2214   4.6920   0.1113
 2V1  N31  N  NH1   0  -0.759  -0.5158   2.8199  -0.1292
 2V1  C32  C  C     0   0.534  -1.7911   3.2600  -0.0310
 2V1  C33  C  CR6   0  -0.020  -2.8286   2.1826  -0.1446
 2V1  O34  O  O     0  -0.451  -2.1080   4.4262   0.1144
 2V1  C35  C  CR16  0  -0.298  -2.5980   0.8658   0.2493
 2V1  C36  C  CR16  0  -0.219  -3.5899  -0.0915   0.1144
 2V1  C37  C  CR6   0  -0.198  -4.8176   0.2807  -0.4100
 2V1  C38  C  CR16  0  -0.219  -5.0745   1.5889  -0.7931
 2V1  C39  C  CR16  0  -0.253  -4.0768   2.5383  -0.6495
 2V1  S40  S  S     0   1.218  -6.0820  -0.9572  -0.5872
 2V1  C41  C  CH3   0  -0.790  -6.8648  -0.9821   1.0081
 2V1  O42  O  OS    0  -0.664  -7.0501  -0.4859  -1.5740
 2V1  O43  O  OS    0  -0.658  -5.4237  -2.2436  -0.8008
 2V1  H1   H  HCR6  0   0.308   5.8649   3.8721  -0.2843
 2V1  H2   H  HCR5  0   0.307   8.3908   2.9619  -0.4352
 2V1  H3   H  HCR5  0   0.265   9.4044   0.4091  -0.4613
 2V1  H4   H  HNH1  0   0.414   5.3714  -1.7788   0.0952
 2V1  H5   H  HCR6  0   0.275   2.3371  -0.3725  -1.3038
 2V1  H6   H  HCR6  0   0.261   0.0913  -1.1921  -0.8113
 2V1  H7   H  HCR6  0   0.269   1.7267  -4.0320   1.9500
 2V1  H8   H  HCR6  0   0.274   3.9671  -3.1337   1.5427
 2V1  H9   H  HCH2  0   0.257  -2.2605  -5.6595   1.8654
 2V1  H10  H  HCH2  0   0.270  -2.8342  -3.9922   1.8563
 2V1  H11  H  HCH2  0   0.244  -4.1432  -5.4655   0.2929
 2V1  H12  H  HCH2  0   0.215  -3.3552  -4.1167  -0.5382
 2V1  H13  H  HCH2  0   0.247  -0.8062  -6.3777  -1.7990
 2V1  H14  H  HCH2  0   0.207  -1.3025  -4.6770  -1.8191
 2V1  H15  H  HCH2  0   0.277   0.6030  -4.9212  -0.3390
 2V1  H16  H  HCH2  0   0.256  -0.1712  -6.2136   0.5710
 2V1  H17  H  HCR6  0   0.275   1.7549   1.6733  -0.1838
 2V1  H18  H  HCR6  0   0.282  -0.0629   5.5474   0.1421
 2V1  H19  H  HCR6  0   0.264   2.1665   6.5395   0.2769
 2V1  H20  H  HCR6  0   0.252   4.1871   5.1740   0.1875
 2V1  H21  H  HNH1  0   0.412  -0.3942   1.8369  -0.3148
 2V1  H22  H  HCR6  0   0.269  -1.6590   0.5553   0.6903
 2V1  H23  H  HCR6  0   0.296  -3.3883  -1.1088   0.4212
 2V1  H24  H  HCR6  0   0.291  -6.0340   1.8746  -1.2019
 2V1  H25  H  HCR6  0   0.279  -4.2707   3.5596  -0.9468
 2V1  H26  H  HCH3  0   0.299  -7.2862  -0.0018   1.2178
 2V1  H27  H  HCH3  0   0.314  -7.6560  -1.7304   0.9711
 2V1  H28  H  HCH3  0   0.295  -6.1323  -1.2498   1.7659

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
 2V1  O19  C18  double    1.226  0.020  1.226
 2V1  C25  C24  single    1.522  0.020  1.522
 2V1  C25  N20  single    1.455  0.020  1.455
 2V1  C24  O23  single    1.409  0.020  1.409
 2V1  C18  N20  single    1.348  0.020  1.348
 2V1  C18  C14  single    1.494  0.020  1.494
 2V1  N20  C21  single    1.455  0.020  1.455
 2V1  O23  C22  single    1.412  0.020  1.412
 2V1  C13  C14  aromatic  1.392  0.020  1.392
 2V1  C13  C12  aromatic  1.382  0.020  1.382
 2V1  C14  C15  aromatic  1.391  0.020  1.391
 2V1  O43  S40  double    1.461  0.020  1.461
 2V1  C21  C22  single    1.519  0.020  1.519
 2V1  C12  C11  aromatic  1.396  0.020  1.396
 2V1  C15  C16  aromatic  1.386  0.020  1.386
 2V1  O42  S40  double    1.461  0.020  1.461
 2V1  S40  C37  single    1.778  0.020  1.778
 2V1  S40  C41  single    1.777  0.020  1.777
 2V1  C36  C35  aromatic  1.385  0.020  1.385
 2V1  C36  C37  aromatic  1.386  0.020  1.386
 2V1  C11  C16  aromatic  1.393  0.020  1.393
 2V1  C11  N10  single    1.398  0.020  1.398
 2V1  C35  C33  aromatic  1.394  0.020  1.394
 2V1  C37  C38  aromatic  1.387  0.020  1.387
 2V1  N10  C1   single    1.361  0.020  1.361
 2V1  O34  C32  double    1.217  0.020  1.217
 2V1  C33  C39  aromatic  1.393  0.020  1.393
 2V1  C33  C32  single    1.500  0.020  1.500
 2V1  C38  C39  aromatic  1.385  0.020  1.385
 2V1  C32  N31  single    1.353  0.020  1.353
 2V1  C1   N2   aromatic  1.296  0.020  1.296
 2V1  C1   C5   aromatic  1.427  0.020  1.427
 2V1  N2   C3   aromatic  1.361  0.020  1.361
 2V1  N9   C5   aromatic  1.315  0.020  1.315
 2V1  N9   C8   aromatic  1.354  0.020  1.354
 2V1  C5   N6   aromatic  1.370  0.020  1.370
 2V1  N31  C27  single    1.400  0.020  1.400
 2V1  C26  C27  aromatic  1.393  0.020  1.393
 2V1  C26  C17  aromatic  1.389  0.020  1.389
 2V1  C8   C7   aromatic  1.374  0.020  1.374
 2V1  C3   C17  single    1.478  0.020  1.478
 2V1  C3   C4   aromatic  1.358  0.020  1.358
 2V1  C27  C28  aromatic  1.393  0.020  1.393
 2V1  N6   C4   aromatic  1.374  0.020  1.374
 2V1  N6   C7   aromatic  1.363  0.020  1.363
 2V1  C17  C30  aromatic  1.396  0.020  1.396
 2V1  C28  C29  aromatic  1.391  0.020  1.391
 2V1  C30  C29  aromatic  1.385  0.020  1.385
 2V1  C4   H1   single    0.930  0.020  1.080
 2V1  C7   H2   single    0.930  0.020  1.080
 2V1  C8   H3   single    0.930  0.020  1.080
 2V1  N10  H4   single    0.860  0.020  1.020
 2V1  C12  H5   single    0.930  0.020  1.080
 2V1  C13  H6   single    0.930  0.020  1.080
 2V1  C15  H7   single    0.930  0.020  1.080
 2V1  C16  H8   single    0.930  0.020  1.080
 2V1  C21  H9   single    0.970  0.020  1.090
 2V1  C21  H10  single    0.970  0.020  1.090
 2V1  C22  H11  single    0.970  0.020  1.090
 2V1  C22  H12  single    0.970  0.020  1.090
 2V1  C24  H13  single    0.970  0.020  1.090
 2V1  C24  H14  single    0.970  0.020  1.090
 2V1  C25  H15  single    0.970  0.020  1.090
 2V1  C25  H16  single    0.970  0.020  1.090
 2V1  C26  H17  single    0.930  0.020  1.080
 2V1  C28  H18  single    0.930  0.020  1.080
 2V1  C29  H19  single    0.930  0.020  1.080
 2V1  C30  H20  single    0.930  0.020  1.080
 2V1  N31  H21  single    0.860  0.020  1.020
 2V1  C35  H22  single    0.930  0.020  1.080
 2V1  C36  H23  single    0.930  0.020  1.080
 2V1  C38  H24  single    0.930  0.020  1.080
 2V1  C39  H25  single    0.930  0.020  1.080
 2V1  C41  H26  single    0.970  0.020  1.090
 2V1  C41  H27  single    0.970  0.020  1.090
 2V1  C41  H28  single    0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 2V1  N10  C1   C5   118.10  3.000
 2V1  C5   C1   N2   120.68  3.000
 2V1  N10  C1   N2   121.22  3.000
 2V1  C3   N2   C1   120.96  3.000
 2V1  C17  C3   C4   123.11  3.000
 2V1  C4   C3   N2   122.13  3.000
 2V1  C17  C3   N2   114.76  3.000
 2V1  H1   C4   N6   116.92  3.000
 2V1  H1   C4   C3   125.95  3.000
 2V1  N6   C4   C3   117.12  3.000
 2V1  N9   C5   N6   111.98  3.000
 2V1  N6   C5   C1   116.86  3.000
 2V1  N9   C5   C1   131.16  3.000
 2V1  C7   N6   C5   106.59  3.000
 2V1  C7   N6   C4   131.17  3.000
 2V1  C5   N6   C4   122.25  3.000
 2V1  H2   C7   C8   132.36  3.000
 2V1  H2   C7   N6   122.38  3.000
 2V1  C8   C7   N6   105.26  3.000
 2V1  H3   C8   N9   121.83  3.000
 2V1  H3   C8   C7   126.83  3.000
 2V1  N9   C8   C7   111.34  3.000
 2V1  C8   N9   C5   104.84  3.000
 2V1  H4   N10  C11  117.22  3.000
 2V1  H4   N10  C1   116.04  3.000
 2V1  C11  N10  C1   124.29  3.000
 2V1  C16  C11  C12  119.09  3.000
 2V1  C16  C11  N10  119.32  3.000
 2V1  C12  C11  N10  121.59  3.000
 2V1  H5   C12  C13  119.51  3.000
 2V1  H5   C12  C11  120.44  3.000
 2V1  C13  C12  C11  120.05  3.000
 2V1  H6   C13  C14  119.97  3.000
 2V1  H6   C13  C12  119.10  3.000
 2V1  C14  C13  C12  120.92  3.000
 2V1  C18  C14  C15  121.96  3.000
 2V1  C15  C14  C13  118.88  3.000
 2V1  C18  C14  C13  118.86  3.000
 2V1  H7   C15  C16  119.03  3.000
 2V1  H7   C15  C14  120.42  3.000
 2V1  C16  C15  C14  120.50  3.000
 2V1  H8   C16  C15  119.67  3.000
 2V1  H8   C16  C11  119.91  3.000
 2V1  C15  C16  C11  120.41  3.000
 2V1  C30  C17  C26  118.44  3.000
 2V1  C30  C17  C3   123.47  3.000
 2V1  C26  C17  C3   118.08  3.000
 2V1  N20  C18  O19  123.06  3.000
 2V1  N20  C18  C14  118.09  3.000
 2V1  O19  C18  C14  118.81  3.000
 2V1  C25  N20  C21  112.12  3.000
 2V1  C21  N20  C18  120.42  3.000
 2V1  C25  N20  C18  124.69  3.000
 2V1  H10  C21  H9   107.91  3.000
 2V1  H10  C21  C22  110.48  3.000
 2V1  H9   C21  C22  110.10  3.000
 2V1  H10  C21  N20  110.24  3.000
 2V1  H9   C21  N20  108.30  3.000
 2V1  C22  C21  N20  109.77  3.000
 2V1  H12  C22  H11  107.83  3.000
 2V1  H12  C22  O23  110.97  3.000
 2V1  H11  C22  O23  107.32  3.000
 2V1  H12  C22  C21  109.47  3.000
 2V1  H11  C22  C21  110.03  3.000
 2V1  O23  C22  C21  111.15  3.000
 2V1  C24  O23  C22  111.84  3.000
 2V1  H14  C24  H13  107.97  3.000
 2V1  H14  C24  C25  108.88  3.000
 2V1  H13  C24  C25  109.76  3.000
 2V1  H14  C24  O23  110.74  3.000
 2V1  H13  C24  O23  107.48  3.000
 2V1  C25  C24  O23  111.93  3.000
 2V1  H16  C25  H15  107.64  3.000
 2V1  H16  C25  C24  110.51  3.000
 2V1  H15  C25  C24  109.24  3.000
 2V1  H16  C25  N20  109.18  3.000
 2V1  H15  C25  N20  111.05  3.000
 2V1  C24  C25  N20  109.23  3.000
 2V1  H17  C26  C27  119.51  3.000
 2V1  H17  C26  C17  118.49  3.000
 2V1  C27  C26  C17  121.99  3.000
 2V1  N31  C27  C28  125.35  3.000
 2V1  C28  C27  C26  119.36  3.000
 2V1  N31  C27  C26  115.29  3.000
 2V1  H18  C28  C29  119.71  3.000
 2V1  H18  C28  C27  121.71  3.000
 2V1  C29  C28  C27  118.58  3.000
 2V1  H19  C29  C30  119.28  3.000
 2V1  H19  C29  C28  118.68  3.000
 2V1  C30  C29  C28  122.03  3.000
 2V1  H20  C30  C29  119.12  3.000
 2V1  H20  C30  C17  121.29  3.000
 2V1  C29  C30  C17  119.58  3.000
 2V1  H21  N31  C32  116.39  3.000
 2V1  H21  N31  C27  113.65  3.000
 2V1  C32  N31  C27  129.95  3.000
 2V1  O34  C32  C33  121.14  3.000
 2V1  C33  C32  N31  114.39  3.000
 2V1  O34  C32  N31  124.46  3.000
 2V1  C39  C33  C35  119.48  3.000
 2V1  C39  C33  C32  117.64  3.000
 2V1  C35  C33  C32  122.87  3.000
 2V1  H22  C35  C36  117.55  3.000
 2V1  H22  C35  C33  121.97  3.000
 2V1  C36  C35  C33  120.47  3.000
 2V1  H23  C36  C37  121.68  3.000
 2V1  H23  C36  C35  119.27  3.000
 2V1  C37  C36  C35  119.05  3.000
 2V1  S40  C37  C38  119.82  3.000
 2V1  C38  C37  C36  121.46  3.000
 2V1  S40  C37  C36  118.72  3.000
 2V1  H24  C38  C39  119.82  3.000
 2V1  H24  C38  C37  121.19  3.000
 2V1  C39  C38  C37  118.98  3.000
 2V1  H25  C39  C38  119.34  3.000
 2V1  H25  C39  C33  120.11  3.000
 2V1  C38  C39  C33  120.55  3.000
 2V1  O43  S40  O42  118.95  3.000
 2V1  O42  S40  C41  108.61  3.000
 2V1  O43  S40  C41  108.50  3.000
 2V1  C41  S40  C37  103.50  3.000
 2V1  O42  S40  C37  108.30  3.000
 2V1  O43  S40  C37  107.89  3.000
 2V1  H28  C41  H27  110.10  3.000
 2V1  H28  C41  H26  110.40  3.000
 2V1  H27  C41  H26  110.13  3.000
 2V1  H28  C41  S40  109.41  3.000
 2V1  H27  C41  S40  107.40  3.000
 2V1  H26  C41  S40  109.34  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
 2V1  CONST_01  C17  C3   N2   C1   180.00   0.0  0
 2V1  CONST_02  C4   C3   N2   C1     0.00   0.0  0
 2V1  CONST_03  C8   N9   C5   C1   180.00   0.0  0
 2V1  CONST_04  C4   N6   C5   C1     0.00   0.0  0
 2V1  CONST_05  C7   N6   C5   C1   180.00   0.0  0
 2V1  CONST_06  N9   C5   C1   N2   180.00   0.0  0
 2V1  CONST_07  N6   C5   C1   N2     0.00   0.0  0
 2V1  CONST_08  C26  C17  C3   N2     0.00   0.0  0
 2V1  CONST_09  C30  C17  C3   N2   180.00   0.0  0
 2V1  CONST_10  N6   C4   C3   N2     0.00   0.0  0
 2V1  CONST_11  C5   C1   N2   C3     0.00   0.0  0
 2V1  CONST_12  C27  C26  C17  C3   180.00   0.0  0
 2V1  CONST_13  C29  C30  C17  C3   180.00   0.0  0
 2V1  CONST_14  C5   N6   C4   C3     0.00   0.0  0
 2V1  CONST_15  C7   N6   C4   C3   180.00   0.0  0
 2V1  CONST_16  C26  C17  C3   C4   180.00   0.0  0
 2V1  CONST_17  C30  C17  C3   C4     0.00   0.0  0
 2V1  CONST_18  N9   C5   N6   C4   180.00   0.0  0
 2V1  CONST_19  C8   C7   N6   C4   180.00   0.0  0
 2V1  CONST_20  C7   C8   N9   C5     0.00   0.0  0
 2V1  CONST_21  C8   C7   N6   C5     0.00   0.0  0
 2V1  CONST_22  C8   N9   C5   N6     0.00   0.0  0
 2V1  CONST_23  C17  C3   C4   N6   180.00   0.0  0
 2V1  CONST_24  N9   C8   C7   N6     0.00   0.0  0
 2V1  CONST_25  N9   C5   N6   C7     0.00   0.0  0
 2V1  CONST_26  C14  C13  C12  C11    0.00   0.0  0
 2V1  CONST_27  C14  C15  C16  C11    0.00   0.0  0
 2V1  CONST_28  C15  C14  C13  C12    0.00   0.0  0
 2V1  CONST_29  C15  C16  C11  C12    0.00   0.0  0
 2V1  CONST_30  C16  C15  C14  C13    0.00   0.0  0
 2V1  CONST_31  C16  C11  C12  C13    0.00   0.0  0
 2V1  CONST_32  C28  C27  C26  C17    0.00   0.0  0
 2V1  CONST_33  C28  C29  C30  C17    0.00   0.0  0
 2V1  CONST_34  C29  C28  C27  C26    0.00   0.0  0
 2V1  CONST_35  C29  C30  C17  C26    0.00   0.0  0
 2V1  CONST_36  C30  C17  C26  C27    0.00   0.0  0
 2V1  CONST_37  C30  C29  C28  C27    0.00   0.0  0
 2V1  CONST_38  C37  C36  C35  C33    0.00   0.0  0
 2V1  CONST_39  C37  C38  C39  C33    0.00   0.0  0
 2V1  CONST_40  C38  C37  C36  C35    0.00   0.0  0
 2V1  CONST_41  C38  C39  C33  C35    0.00   0.0  0
 2V1  CONST_42  C39  C33  C35  C36    0.00   0.0  0
 2V1  CONST_43  C39  C38  C37  C36    0.00   0.0  0
 2V1  CONST_44  N10  C1   N2   C3   180.00   0.0  0
 2V1  CONST_45  N10  C1   C5   N6   180.00   0.0  0
 2V1  CONST_46  N10  C1   C5   N9     0.00   0.0  0
 2V1  CONST_47  C13  C12  C11  N10  180.00   0.0  0
 2V1  CONST_48  C15  C16  C11  N10  180.00   0.0  0
 2V1  CONST_49  C18  C14  C13  C12  180.00   0.0  0
 2V1  CONST_50  C18  C14  C15  C16  180.00   0.0  0
 2V1  CONST_51  N31  C27  C26  C17  180.00   0.0  0
 2V1  CONST_52  N31  C27  C28  C29  180.00   0.0  0
 2V1  CONST_53  C36  C35  C33  C32  180.00   0.0  0
 2V1  CONST_54  C38  C39  C33  C32  180.00   0.0  0
 2V1  CONST_55  S40  C37  C36  C35  180.00   0.0  0
 2V1  CONST_56  S40  C37  C38  C39  180.00   0.0  0
 2V1  CONST_58  C21  N20  C18  C14  180.00   0.0  0
 2V1  CONST_59  H1   C4   C3   N2   180.00   0.0  0
 2V1  CONST_60  H17  C26  C17  C3     0.00   0.0  0
 2V1  CONST_61  H20  C30  C17  C3     0.00   0.0  0
 2V1  CONST_62  H2   C7   N6   C4     0.00   0.0  0
 2V1  CONST_63  H3   C8   N9   C5   180.00   0.0  0
 2V1  CONST_64  H6   C13  C12  C11  180.00   0.0  0
 2V1  CONST_65  H7   C15  C16  C11  180.00   0.0  0
 2V1  CONST_66  H8   C16  C11  C12  180.00   0.0  0
 2V1  CONST_67  H5   C12  C13  C14  180.00   0.0  0
 2V1  CONST_68  H19  C29  C30  C17  180.00   0.0  0
 2V1  CONST_69  H18  C28  C27  C26  180.00   0.0  0
 2V1  CONST_70  H23  C36  C35  C33  180.00   0.0  0
 2V1  CONST_71  H24  C38  C39  C33  180.00   0.0  0
 2V1  CONST_72  H25  C39  C33  C35  180.00   0.0  0
 2V1  CONST_73  H22  C35  C36  C37  180.00   0.0  0
 2V1  CONST_75  C21  N20  C18  O19    0.00   0.0  0
 2V1  CONST_76  C33  C32  N31  C27  180.00   0.0  0
 2V1  CONST_77  C32  N31  C27  C26  180.00   0.0  0
 2V1  CONST_78  C32  N31  C27  C28    0.00   0.0  0
 2V1  CONST_79  H21  N31  C27  C26    0.00   0.0  0
 2V1  CONST_80  O34  C32  N31  C27    0.00   0.0  0
 2V1  Var_01    O23  C24  C25  N20  -55.19  30.0  1
 2V1  Var_02    O23  C22  C21  N20   55.77  30.0  1
 2V1  Var_03    C24  C25  N20  C21   54.60  30.0  1
 2V1  Var_04    C25  C24  O23  C22   57.70  30.0  1
 2V1  Var_05    C25  N20  C21  C22  -55.29  30.0  1
 2V1  Var_06    C12  C11  N10  C1    45.19  30.0  1
 2V1  Var_07    C11  N10  C1   N2    -3.79  30.0  2
 2V1  Var_08    N20  C18  C14  C13  127.08  30.0  2
 2V1  Var_09    C35  C33  C32  N31   29.31  30.0  3
 2V1  Var_10    O43  S40  C37  C36  -29.27  30.0  3
 2V1  Var_11    H26  C41  S40  C37   60.74  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
 2V1  plan-1  N10  0.020
 2V1  plan-1  C11  0.020
 2V1  plan-1  C12  0.020
 2V1  plan-1  C13  0.020
 2V1  plan-1  C14  0.020
 2V1  plan-1  C15  0.020
 2V1  plan-1  C16  0.020
 2V1  plan-1  C18  0.020
 2V1  plan-1  H5   0.020
 2V1  plan-1  H6   0.020
 2V1  plan-1  H7   0.020
 2V1  plan-1  H8   0.020
 2V1  plan-2  C3   0.020
 2V1  plan-2  C17  0.020
 2V1  plan-2  C26  0.020
 2V1  plan-2  C27  0.020
 2V1  plan-2  C28  0.020
 2V1  plan-2  C29  0.020
 2V1  plan-2  C30  0.020
 2V1  plan-2  N31  0.020
 2V1  plan-2  H17  0.020
 2V1  plan-2  H18  0.020
 2V1  plan-2  H19  0.020
 2V1  plan-2  H20  0.020
 2V1  plan-3  C32  0.020
 2V1  plan-3  C33  0.020
 2V1  plan-3  C35  0.020
 2V1  plan-3  C36  0.020
 2V1  plan-3  C37  0.020
 2V1  plan-3  C38  0.020
 2V1  plan-3  C39  0.020
 2V1  plan-3  S40  0.020
 2V1  plan-3  H22  0.020
 2V1  plan-3  H23  0.020
 2V1  plan-3  H24  0.020
 2V1  plan-3  H25  0.020
 2V1  plan-4  C1   0.020
 2V1  plan-4  N2   0.020
 2V1  plan-4  C3   0.020
 2V1  plan-4  C4   0.020
 2V1  plan-4  C5   0.020
 2V1  plan-4  N6   0.020
 2V1  plan-4  C7   0.020
 2V1  plan-4  C8   0.020
 2V1  plan-4  N9   0.020
 2V1  plan-4  N10  0.020
 2V1  plan-4  C17  0.020
 2V1  plan-4  H1   0.020
 2V1  plan-4  H2   0.020
 2V1  plan-4  H3   0.020
 2V1  plan-5  C27  0.020
 2V1  plan-5  N31  0.020
 2V1  plan-5  C32  0.020
 2V1  plan-5  C33  0.020
 2V1  plan-5  O34  0.020
 2V1  plan-5  H21  0.020
 2V1  plan-6  C14  0.020
 2V1  plan-6  C18  0.020
 2V1  plan-6  O19  0.020
 2V1  plan-6  N20  0.020
 2V1  plan-6  C21  0.020
 2V1  plan-6  C25  0.020

