# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 11:56:59 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1[nH]c2cc3C(=O)NC(=Nc3c(CCNC[C@@H]4CC[C@H](CC4)C#Cc5ccc(cc5)c6ccccc6)c2n1)N
#
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
 0V2  0V2  6-amino-4-[2-({[trans-4-(biphenyl-4-ylethynyl)cyclohexyl]methyl}amino)ethyl]-2-(methylamino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  76  41  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0V2
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
 0V2  N1    N  N     0  -0.513    5.5956   2.3703   0.3851
 0V2  C1    C  CR66  0   0.224    6.4195   1.2712   0.3589
 0V2  C2    C  CR6   0  -0.079    5.8517   0.0156   0.6459
 0V2  C3    C  CH2   0  -0.509    4.3947  -0.1385   0.9559
 0V2  C4    C  CH2   0  -0.248    3.5701  -0.3731  -0.3070
 0V2  N2    N  NH1   0  -0.599    2.1576  -0.4701   0.0029
 0V2  C5    C  CH2   0  -0.238    1.3390  -0.7415  -1.1623
 0V2  C6    C  CH1   0  -0.256   -0.1468  -0.7637  -0.8262
 0V2  C7    C  CH2   0  -0.429   -0.9700  -1.1895  -2.0408
 0V2  C8    C  CH2   0  -0.421   -2.4633  -1.2172  -1.7369
 0V2  C9    C  CH1   0  -0.447   -2.9436   0.1461  -1.2201
 0V2  C24   C  CH2   0  -0.421   -2.1284   0.5684   0.0102
 0V2  C25   C  CH2   0  -0.416   -0.6380   0.5851  -0.3066
 0V2  C26   C  CR56  0   0.149    6.6894  -1.0907   0.5848
 0V2  C27   C  CR56  0   0.362    8.0625  -0.9496   0.2642
 0V2  N3    N  NR15  0  -0.750    8.5597  -2.2362   0.2962
 0V2  C28   C  CR5   0   0.689    7.5198  -3.0564   0.6101
 0V2  N4    N  NH1   0  -0.676    7.6634  -4.3812   0.6991
 0V2  C29   C  CH3   0  -0.543    8.9160  -5.0709   0.5141
 0V2  N5    N  N     0  -0.537    6.3853  -2.4075   0.7951
 0V2  C30   C  CR16  0  -0.372    8.6383   0.2604  -0.0030
 0V2  C40   C  CR66  0  -0.156    7.7970   1.3816   0.0461
 0V2  C41   C  CR6   0   0.542    8.3477   2.6913  -0.2375
 0V2  O1    O  O     0  -0.477    9.5142   2.9296  -0.5162
 0V2  N6    N  NR16  0  -0.718    7.4269   3.7135  -0.1704
 0V2  C42   C  CR6   0   0.635    6.1051   3.5282   0.1314
 0V2  N7    N  NH2   0  -0.836    5.3499   4.6498   0.2001
 0V2  H2    H  HCH2  0   0.231    4.2548  -0.9834   1.6359
 0V2  H3    H  HCH2  0   0.234    4.0192   0.7517   1.4611
 0V2  H4    H  HCH2  0   0.218    3.7147   0.4692  -0.9903
 0V2  H5    H  HCH2  0   0.188    3.9562  -1.2655  -0.8251
 0V2  H6    H  HNH1  0   0.334    2.0219  -1.2198   0.6724
 0V2  H8    H  HCH2  0   0.208    1.5245   0.0456  -1.9024
 0V2  H9    H  HCH2  0   0.194    1.6124  -1.6917  -1.6515
 0V2  H10   H  HCH1  0   0.213   -0.3082  -1.5130  -0.0378
 0V2  H11   H  HCH2  0   0.212   -0.7804  -0.4932  -2.8666
 0V2  H12   H  HCH2  0   0.233   -0.6511  -2.1769  -2.3856
 0V2  H13   H  HCH2  0   0.241   -3.0276  -1.4975  -2.6288
 0V2  H14   H  HCH2  0   0.222   -2.6712  -1.9771  -0.9766
 0V2  H15   H  HCH1  0   0.261   -2.7676   0.8864  -2.0114
 0V2  H17   H  HCH2  0   0.240   -2.4547   1.5532   0.3511
 0V2  H18   H  HCH2  0   0.221   -2.3288  -0.1339   0.8258
 0V2  H19   H  HCH2  0   0.235   -0.0708   0.8745   0.5795
 0V2  H20   H  HCH2  0   0.206   -0.4407   1.3509  -1.0674
 0V2  H21   H  HNR5  0   0.424    9.5110  -2.5096   0.1114
 0V2  H22   H  HNH1  0   0.407    6.8505  -4.9045   0.9750
 0V2  H23   H  HCH3  0   0.244    9.3627  -4.8402  -0.4551
 0V2  H24   H  HCH3  0   0.243    9.6422  -4.8359   1.2959
 0V2  H25   H  HCH3  0   0.270    8.7259  -6.1395   0.5431
 0V2  H27   H  HCR6  0   0.264    9.6872   0.3643  -0.2463
 0V2  H28   H  HNH2  0   0.403    5.6351   5.4638  -0.3200
 0V2  H29   H  HNH2  0   0.401    4.3545   4.5013   0.2257
 0V2  C10   C  CSP   0   0.217   -4.3729   0.1336  -0.9343
 0V2  C11   C  CSP   0   0.062   -5.5541   0.1141  -0.6881
 0V2  C12   C  CR6   0  -0.152   -6.9514   0.0968  -0.4065
 0V2  C13   C  CR16  0  -0.284   -7.4362   0.5091   0.8382
 0V2  C14   C  CR16  0  -0.304   -8.7934   0.4915   1.1048
 0V2  C15   C  CR6   0   0.084   -9.7130   0.0636   0.1449
 0V2  C16   C  CR16  0  -0.303   -9.2232  -0.3470  -1.0968
 0V2  C17   C  CR16  0  -0.287   -7.8676  -0.3323  -1.3713
 0V2  H7    H  HCR6  0   0.258   -6.7431   0.8366   1.6020
 0V2  H16   H  HCR6  0   0.259   -9.1375   0.7976   2.0846
 0V2  H30   H  HCR6  0   0.259   -9.9107  -0.6652  -1.8705
 0V2  H31   H  HCR6  0   0.259   -7.5129  -0.6499  -2.3429
 0V2  C18   C  CR6   0   0.091  -11.1600   0.0437   0.4340
 0V2  C19   C  CR16  0  -0.311  -11.9748  -0.9712  -0.0723
 0V2  C20   C  CR16  0  -0.240  -13.3350  -0.9923   0.1984
 0V2  C21   C  CR16  0  -0.266  -13.9073   0.0015   0.9819
 0V2  C22   C  CR16  0  -0.239  -13.1077   1.0163   1.4910
 0V2  C23   C  CR16  0  -0.312  -11.7475   1.0370   1.2203
 0V2  H26   H  HCR6  0   0.255  -11.5395  -1.7652  -0.6664
 0V2  H32   H  HCR6  0   0.259  -13.9471  -1.7916  -0.1989
 0V2  H33   H  HCR6  0   0.258  -14.9683  -0.0151   1.1944
 0V2  H34   H  HCR6  0   0.259  -13.5451   1.8004   2.0952
 0V2  H35   H  HCR6  0   0.255  -11.1439   1.8473   1.6100
 0V2  H351  H  HNR6  0   0.418    7.7712   4.6482  -0.3469

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
 0V2  N1   C1    single    1.374  0.020  1.374
 0V2  C1   C2    aromatic  1.408  0.020  1.408
 0V2  C2   C3    single    1.498  0.020  1.498
 0V2  C2   C26   aromatic  1.389  0.020  1.389
 0V2  C3   C4    single    1.526  0.020  1.526
 0V2  C3   H2    single    0.970  0.020  1.090
 0V2  C3   H3    single    0.970  0.020  1.090
 0V2  C4   N2    single    1.449  0.020  1.449
 0V2  C4   H4    single    0.970  0.020  1.090
 0V2  C4   H5    single    0.970  0.020  1.090
 0V2  N2   H6    single    0.890  0.020  1.040
 0V2  C5   N2    single    1.450  0.020  1.450
 0V2  C5   C6    single    1.524  0.020  1.524
 0V2  C5   H8    single    0.970  0.020  1.090
 0V2  C5   H9    single    0.970  0.020  1.090
 0V2  C6   C7    single    1.528  0.020  1.528
 0V2  C6   H10   single    0.970  0.020  1.090
 0V2  C7   C8    single    1.524  0.020  1.524
 0V2  C7   H11   single    0.970  0.020  1.090
 0V2  C7   H12   single    0.970  0.020  1.090
 0V2  C8   H13   single    0.970  0.020  1.090
 0V2  C8   H14   single    0.970  0.020  1.090
 0V2  C9   C8    single    1.535  0.020  1.535
 0V2  C9   H15   single    0.970  0.020  1.090
 0V2  C9   C10   single    1.458  0.020  1.458
 0V2  C24  C9    single    1.535  0.020  1.535
 0V2  C24  H17   single    0.970  0.020  1.090
 0V2  C24  H18   single    0.970  0.020  1.090
 0V2  C25  C6    single    1.527  0.020  1.527
 0V2  C25  C24   single    1.524  0.020  1.524
 0V2  C25  H19   single    0.970  0.020  1.090
 0V2  C25  H20   single    0.970  0.020  1.090
 0V2  C26  N5    aromatic  1.368  0.020  1.368
 0V2  C27  C26   aromatic  1.417  0.020  1.417
 0V2  C27  N3    aromatic  1.380  0.020  1.380
 0V2  N3   C28   aromatic  1.361  0.020  1.361
 0V2  N3   H21   single    0.860  0.020  1.020
 0V2  C28  N4    single    1.336  0.020  1.336
 0V2  N4   C29   single    1.442  0.020  1.442
 0V2  N4   H22   single    0.860  0.020  1.020
 0V2  C29  H23   single    0.970  0.020  1.090
 0V2  C29  H24   single    0.970  0.020  1.090
 0V2  C29  H25   single    0.970  0.020  1.090
 0V2  N5   C28   aromatic  1.320  0.020  1.320
 0V2  C30  C27   aromatic  1.366  0.020  1.366
 0V2  C30  H27   single    0.930  0.020  1.080
 0V2  C40  C1    aromatic  1.417  0.020  1.417
 0V2  C40  C30   aromatic  1.403  0.020  1.403
 0V2  C41  C40   single    1.449  0.020  1.449
 0V2  O1   C41   double    1.223  0.020  1.223
 0V2  N6   C42   single    1.368  0.020  1.368
 0V2  N6   C41   single    1.377  0.020  1.377
 0V2  C42  N1    double    1.290  0.020  1.290
 0V2  N7   C42   single    1.354  0.020  1.354
 0V2  N7   H28   single    0.890  0.020  1.040
 0V2  N7   H29   single    0.890  0.020  1.040
 0V2  C10  C11   triple    1.207  0.020  1.207
 0V2  C11  C12   single    1.426  0.020  1.426
 0V2  C12  C13   aromatic  1.398  0.020  1.398
 0V2  C13  C14   aromatic  1.383  0.020  1.383
 0V2  C13  H7    single    0.930  0.020  1.080
 0V2  C14  C15   aromatic  1.397  0.020  1.397
 0V2  C14  H16   single    0.930  0.020  1.080
 0V2  C15  C16   aromatic  1.397  0.020  1.397
 0V2  C15  C18   single    1.476  0.020  1.476
 0V2  C16  C17   aromatic  1.383  0.020  1.383
 0V2  C16  H30   single    0.930  0.020  1.080
 0V2  C17  C12   aromatic  1.398  0.020  1.398
 0V2  C17  H31   single    0.930  0.020  1.080
 0V2  C18  C19   aromatic  1.397  0.020  1.397
 0V2  C19  C20   aromatic  1.387  0.020  1.387
 0V2  C19  H26   single    0.930  0.020  1.080
 0V2  C20  C21   aromatic  1.389  0.020  1.389
 0V2  C20  H32   single    0.930  0.020  1.080
 0V2  C21  C22   aromatic  1.389  0.020  1.389
 0V2  C21  H33   single    0.930  0.020  1.080
 0V2  C22  C23   aromatic  1.387  0.020  1.387
 0V2  C22  H34   single    0.930  0.020  1.080
 0V2  C23  C18   aromatic  1.396  0.020  1.396
 0V2  C23  H35   single    0.930  0.020  1.080
 0V2  N6   H351  single    0.860  0.020  1.020

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
 0V2  C42   N1   C1   118.52  3.000
 0V2  C40   C1   C2   120.44  3.000
 0V2  C40   C1   N1   121.66  3.000
 0V2  C2    C1   N1   117.89  3.000
 0V2  C26   C2   C3   120.92  3.000
 0V2  C26   C2   C1   117.27  3.000
 0V2  C3    C2   C1   121.76  3.000
 0V2  H3    C3   H2   107.38  3.000
 0V2  H3    C3   C4   108.83  3.000
 0V2  H2    C3   C4   109.06  3.000
 0V2  H3    C3   C2   110.31  3.000
 0V2  H2    C3   C2   109.43  3.000
 0V2  C4    C3   C2   111.73  3.000
 0V2  H5    C4   H4   106.47  3.000
 0V2  H5    C4   N2   112.82  3.000
 0V2  H4    C4   N2   108.30  3.000
 0V2  H5    C4   C3   108.92  3.000
 0V2  H4    C4   C3   109.08  3.000
 0V2  N2    C4   C3   111.09  3.000
 0V2  H6    N2   C5   108.46  3.000
 0V2  C5    N2   C4   113.01  3.000
 0V2  H6    N2   C4   108.73  3.000
 0V2  H9    C5   H8   106.10  3.000
 0V2  H9    C5   C6   109.09  3.000
 0V2  H8    C5   C6   108.93  3.000
 0V2  H9    C5   N2   112.19  3.000
 0V2  H8    C5   N2   108.22  3.000
 0V2  C6    C5   N2   112.09  3.000
 0V2  H10   C6   C25  108.11  3.000
 0V2  C25   C6   C7   110.09  3.000
 0V2  H10   C6   C7   107.52  3.000
 0V2  C25   C6   C5   112.09  3.000
 0V2  H10   C6   C5   108.13  3.000
 0V2  C7    C6   C5   110.74  3.000
 0V2  H12   C7   H11  106.59  3.000
 0V2  H12   C7   C8   109.40  3.000
 0V2  H11   C7   C8   109.33  3.000
 0V2  H12   C7   C6   110.20  3.000
 0V2  H11   C7   C6   109.18  3.000
 0V2  C8    C7   C6   111.99  3.000
 0V2  H14   C8   H13  106.91  3.000
 0V2  H14   C8   C9   108.86  3.000
 0V2  H13   C8   C9   109.95  3.000
 0V2  C9    C8   C7   110.95  3.000
 0V2  H14   C8   C7   109.70  3.000
 0V2  H13   C8   C7   110.37  3.000
 0V2  C10   C9   H15  107.71  3.000
 0V2  C10   C9   C24  111.46  3.000
 0V2  H15   C9   C24  107.88  3.000
 0V2  C24   C9   C8   110.37  3.000
 0V2  C10   C9   C8   111.42  3.000
 0V2  H15   C9   C8   107.82  3.000
 0V2  H18   C24  H17  106.93  3.000
 0V2  H18   C24  C25  109.93  3.000
 0V2  H17   C24  C25  110.32  3.000
 0V2  C25   C24  C9   110.84  3.000
 0V2  H18   C24  C9   108.87  3.000
 0V2  H17   C24  C9   109.86  3.000
 0V2  H20   C25  H19  106.53  3.000
 0V2  H20   C25  C24  109.13  3.000
 0V2  H19   C25  C24  110.03  3.000
 0V2  H20   C25  C6   108.83  3.000
 0V2  H19   C25  C6   110.09  3.000
 0V2  C24   C25  C6   112.07  3.000
 0V2  N5    C26  C27  110.24  3.000
 0V2  C27   C26  C2   121.00  3.000
 0V2  N5    C26  C2   128.76  3.000
 0V2  C30   C27  N3   132.73  3.000
 0V2  C30   C27  C26  122.73  3.000
 0V2  N3    C27  C26  104.54  3.000
 0V2  H21   N3   C28  126.90  3.000
 0V2  H21   N3   C27  126.12  3.000
 0V2  C28   N3   C27  106.98  3.000
 0V2  N5    C28  N4   124.80  3.000
 0V2  N5    C28  N3   113.12  3.000
 0V2  N4    C28  N3   122.08  3.000
 0V2  H22   N4   C29  119.26  3.000
 0V2  H22   N4   C28  116.59  3.000
 0V2  C29   N4   C28  124.01  3.000
 0V2  H25   C29  H24  108.00  3.000
 0V2  H25   C29  H23  107.66  3.000
 0V2  H24   C29  H23  108.53  3.000
 0V2  H25   C29  N4   108.37  3.000
 0V2  H24   C29  N4   112.50  3.000
 0V2  H23   C29  N4   111.61  3.000
 0V2  C28   N5   C26  105.11  3.000
 0V2  H27   C30  C40  120.84  3.000
 0V2  C40   C30  C27  116.64  3.000
 0V2  H27   C30  C27  122.52  3.000
 0V2  C41   C40  C30  119.20  3.000
 0V2  C41   C40  C1   118.89  3.000
 0V2  C30   C40  C1   121.91  3.000
 0V2  N6    C41  O1   120.28  3.000
 0V2  N6    C41  C40  114.03  3.000
 0V2  O1    C41  C40  125.69  3.000
 0V2  H351  N6   C42  119.50  3.000
 0V2  H351  N6   C41  116.72  3.000
 0V2  C42   N6   C41  123.78  3.000
 0V2  N7    C42  N6   115.96  3.000
 0V2  N7    C42  N1   120.88  3.000
 0V2  N6    C42  N1   123.12  3.000
 0V2  H29   N7   H28  114.35  3.000
 0V2  H29   N7   C42  115.51  3.000
 0V2  H28   N7   C42  119.04  3.000
 0V2  C11   C10  C9   180.00  3.000
 0V2  C12   C11  C10  180.00  3.000
 0V2  C17   C12  C13  118.54  3.000
 0V2  C17   C12  C11  120.64  3.000
 0V2  C13   C12  C11  120.81  3.000
 0V2  H7    C13  C14  119.75  3.000
 0V2  H7    C13  C12  119.71  3.000
 0V2  C14   C13  C12  120.54  3.000
 0V2  H16   C14  C15  119.97  3.000
 0V2  H16   C14  C13  118.86  3.000
 0V2  C15   C14  C13  121.16  3.000
 0V2  C18   C15  C16  120.94  3.000
 0V2  C18   C15  C14  121.01  3.000
 0V2  C16   C15  C14  118.06  3.000
 0V2  H30   C16  C17  118.92  3.000
 0V2  H30   C16  C15  119.93  3.000
 0V2  C17   C16  C15  121.13  3.000
 0V2  H31   C17  C16  119.76  3.000
 0V2  H31   C17  C12  119.67  3.000
 0V2  C16   C17  C12  120.57  3.000
 0V2  C23   C18  C19  118.40  3.000
 0V2  C23   C18  C15  120.88  3.000
 0V2  C19   C18  C15  120.72  3.000
 0V2  H26   C19  C20  119.35  3.000
 0V2  H26   C19  C18  119.81  3.000
 0V2  C20   C19  C18  120.83  3.000
 0V2  H32   C20  C21  120.15  3.000
 0V2  H32   C20  C19  119.62  3.000
 0V2  C21   C20  C19  120.22  3.000
 0V2  H33   C21  C22  120.25  3.000
 0V2  H33   C21  C20  120.25  3.000
 0V2  C22   C21  C20  119.50  3.000
 0V2  H34   C22  C23  119.63  3.000
 0V2  H34   C22  C21  120.10  3.000
 0V2  C23   C22  C21  120.27  3.000
 0V2  H35   C23  C22  119.18  3.000
 0V2  H35   C23  C18  120.02  3.000
 0V2  C22   C23  C18  120.79  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
 0V2  CONST_01  N5    C26  C2   C1    180.00   0.0  0
 0V2  CONST_02  C27   C26  C2   C1      0.00   0.0  0
 0V2  CONST_03  C27   C30  C40  C1      0.00   0.0  0
 0V2  CONST_04  C30   C40  C1   C2      0.00   0.0  0
 0V2  CONST_05  C28   N5   C26  C2    180.00   0.0  0
 0V2  CONST_06  N3    C27  C26  C2    180.00   0.0  0
 0V2  CONST_07  C30   C27  C26  C2      0.00   0.0  0
 0V2  CONST_08  C40   C1   C2   C26     0.00   0.0  0
 0V2  CONST_09  N3    C28  N5   C26     0.00   0.0  0
 0V2  CONST_10  C28   N3   C27  C26     0.00   0.0  0
 0V2  CONST_11  C40   C30  C27  C26     0.00   0.0  0
 0V2  CONST_12  C28   N5   C26  C27     0.00   0.0  0
 0V2  CONST_13  N5    C28  N3   C27     0.00   0.0  0
 0V2  CONST_14  N5    C26  C27  N3      0.00   0.0  0
 0V2  CONST_15  C40   C30  C27  N3    180.00   0.0  0
 0V2  CONST_16  C30   C27  N3   C28   180.00   0.0  0
 0V2  CONST_17  C30   C27  C26  N5    180.00   0.0  0
 0V2  CONST_18  C15   C14  C13  C12     0.00   0.0  0
 0V2  CONST_19  C15   C16  C17  C12     0.00   0.0  0
 0V2  CONST_20  C16   C17  C12  C13     0.00   0.0  0
 0V2  CONST_21  C16   C15  C14  C13     0.00   0.0  0
 0V2  CONST_22  C18   C15  C14  C13   180.00   0.0  0
 0V2  CONST_23  C17   C12  C13  C14     0.00   0.0  0
 0V2  CONST_24  C17   C16  C15  C14     0.00   0.0  0
 0V2  CONST_27  C20   C19  C18  C15   180.00   0.0  0
 0V2  CONST_28  C22   C23  C18  C15   180.00   0.0  0
 0V2  CONST_31  C18   C15  C16  C17   180.00   0.0  0
 0V2  CONST_32  C21   C20  C19  C18     0.00   0.0  0
 0V2  CONST_33  C21   C22  C23  C18     0.00   0.0  0
 0V2  CONST_34  C22   C23  C18  C19     0.00   0.0  0
 0V2  CONST_35  C22   C21  C20  C19     0.00   0.0  0
 0V2  CONST_36  C23   C18  C19  C20     0.00   0.0  0
 0V2  CONST_37  C23   C22  C21  C20     0.00   0.0  0
 0V2  CONST_38  C41   N6   C42  N1      0.00   0.0  0
 0V2  CONST_39  N6    C42  N1   C1      0.00   0.0  0
 0V2  CONST_40  C42   N6   C41  C40     0.00   0.0  0
 0V2  CONST_41  C3    C2   C1   N1      0.00   0.0  0
 0V2  CONST_42  C40   C1   C2   C3    180.00   0.0  0
 0V2  CONST_43  N5    C26  C2   C3      0.00   0.0  0
 0V2  CONST_44  C27   C26  C2   C3    180.00   0.0  0
 0V2  CONST_45  N4    C28  N5   C26   180.00   0.0  0
 0V2  CONST_46  N4    C28  N3   C27   180.00   0.0  0
 0V2  CONST_47  C14   C13  C12  C11   180.00   0.0  0
 0V2  CONST_48  C16   C17  C12  C11   180.00   0.0  0
 0V2  CONST_49  N7    C42  N1   C1    180.00   0.0  0
 0V2  CONST_50  N7    C42  N6   C41   180.00   0.0  0
 0V2  CONST_51  C42   N6   C41  O1    180.00   0.0  0
 0V2  CONST_52  H27   C30  C40  C1    180.00   0.0  0
 0V2  CONST_53  H21   N3   C27  C26   180.00   0.0  0
 0V2  CONST_54  H16   C14  C13  C12   180.00   0.0  0
 0V2  CONST_55  H30   C16  C17  C12   180.00   0.0  0
 0V2  CONST_56  H31   C17  C12  C13   180.00   0.0  0
 0V2  CONST_57  H7    C13  C14  C15   180.00   0.0  0
 0V2  CONST_58  H26   C19  C18  C15     0.00   0.0  0
 0V2  CONST_59  H35   C23  C18  C15     0.00   0.0  0
 0V2  CONST_60  H32   C20  C19  C18   180.00   0.0  0
 0V2  CONST_61  H34   C22  C23  C18   180.00   0.0  0
 0V2  CONST_62  H33   C21  C20  C19   180.00   0.0  0
 0V2  CONST_63  H351  N6   C42  N1    180.00   0.0  0
 0V2  CONST_64  C29   N4   C28  N3      0.00   0.0  0
 0V2  CONST_65  N5    C28  N4   C29   180.00   0.0  0
 0V2  CONST_66  H22   N4   C28  N3    180.00   0.0  0
 0V2  CONST_68  H29   N7   C42  N1      0.00   0.0  0
 0V2  Var_01    C9    C8   C7   C6     56.30  30.0  1
 0V2  Var_02    C9    C24  C25  C6    -56.44  30.0  1
 0V2  Var_03    C4    C3   C2   C1     89.38  30.0  2
 0V2  Var_04    N2    C4   C3   C2   -177.85  30.0  3
 0V2  Var_05    C6    C5   N2   C4   -176.87  30.0  2
 0V2  Var_06    H23   C29  N4   C28   -56.01  30.0  3
 0V2  Var_07    C5    N2   C4   C3   -177.90  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
 0V2  chir_01  C6  C5  C7   C25  positiv
 0V2  chir_02  C9  C8  C10  C24  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
 0V2  plan-1  C10   0.020
 0V2  plan-1  C11   0.020
 0V2  plan-1  C12   0.020
 0V2  plan-1  C13   0.020
 0V2  plan-1  C14   0.020
 0V2  plan-1  C15   0.020
 0V2  plan-1  C16   0.020
 0V2  plan-1  C17   0.020
 0V2  plan-1  H7    0.020
 0V2  plan-1  H16   0.020
 0V2  plan-1  H30   0.020
 0V2  plan-1  H31   0.020
 0V2  plan-1  C18   0.020
 0V2  plan-2  C15   0.020
 0V2  plan-2  C18   0.020
 0V2  plan-2  C19   0.020
 0V2  plan-2  C20   0.020
 0V2  plan-2  C21   0.020
 0V2  plan-2  C22   0.020
 0V2  plan-2  C23   0.020
 0V2  plan-2  H26   0.020
 0V2  plan-2  H32   0.020
 0V2  plan-2  H33   0.020
 0V2  plan-2  H34   0.020
 0V2  plan-2  H35   0.020
 0V2  plan-3  N1    0.020
 0V2  plan-3  C1    0.020
 0V2  plan-3  C2    0.020
 0V2  plan-3  C3    0.020
 0V2  plan-3  C26   0.020
 0V2  plan-3  C27   0.020
 0V2  plan-3  N3    0.020
 0V2  plan-3  C28   0.020
 0V2  plan-3  N4    0.020
 0V2  plan-3  N5    0.020
 0V2  plan-3  C30   0.020
 0V2  plan-3  C40   0.020
 0V2  plan-3  C41   0.020
 0V2  plan-3  O1    0.020
 0V2  plan-3  N6    0.020
 0V2  plan-3  C42   0.020
 0V2  plan-3  N7    0.020
 0V2  plan-3  H21   0.020
 0V2  plan-3  H27   0.020
 0V2  plan-3  H28   0.020
 0V2  plan-3  H29   0.020
 0V2  plan-3  H351  0.020
 0V2  plan-4  C28   0.020
 0V2  plan-4  N4    0.020
 0V2  plan-4  C29   0.020
 0V2  plan-4  H22   0.020

