# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jul  6 00:21:55 2020
#   Inital geometry file: a 217 line input string
#   Ligand name: 3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CCCCCN1C(=CC(=O)N(\C=C\CCCN(CC)Cc2ccccc2[N+]([O-])=O)C1=O)C)Cc3ccccc3[N+]([O-])=O
#
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
 CVZ  CVZ  3-[(~{E})-5-[ethyl-[(2-nitrophenyl)methyl]amino]pent-1-enyl]-1-[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methyl-pyrimidine-2,4-dione  ligand  89  45  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CVZ
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
 CVZ  C01  C  CH3    0  -0.681   7.2478  -0.7002  -2.2565
 CVZ  C02  C  CH2    0  -0.314   6.1785   0.3238  -1.8828
 CVZ  C04  C  CH2    0  -0.252   5.5115  -0.6841   0.2517
 CVZ  C05  C  CH2    0  -0.448   4.2210  -1.2801  -0.2913
 CVZ  C06  C  CH2    0  -0.424   3.7093  -2.4114   0.5920
 CVZ  C07  C  CH2    0  -0.431   2.4080  -3.0118   0.0766
 CVZ  C08  C  CH2    0  -0.324   1.9365  -4.1571   0.9613
 CVZ  C10  C  CR6    0   0.439   0.6564  -5.8062  -0.3752
 CVZ  C11  C  CH3    0  -0.754   1.9543  -6.4008  -0.8088
 CVZ  C12  C  CR16   0  -0.537  -0.5174  -6.3025  -0.8211
 CVZ  C13  C  CR6    0   0.584  -1.7774  -5.7544  -0.4084
 CVZ  C17  C  C1     0  -0.185  -3.7001  -3.3672   0.2219
 CVZ  C18  C  CH2    0  -0.498  -4.9359  -2.7238   0.7569
 CVZ  C19  C  CH2    0  -0.429  -4.9117  -1.2081   0.5531
 CVZ  C20  C  CH2    0  -0.275  -6.1240  -0.5426   1.1871
 CVZ  C22  C  CH2    0  -0.289  -6.8751   1.5630   2.1037
 CVZ  C23  C  CH3    0  -0.661  -6.0425   1.6899   3.3687
 CVZ  C24  C  CH2    0  -0.339  -6.6267   1.2947  -0.2841
 CVZ  C25  C  CR6    0   0.109  -6.3271   2.7448  -0.5650
 CVZ  C26  C  CR6    0   0.191  -5.0725   3.3104  -0.3553
 CVZ  C27  C  CR16   0  -0.248  -4.8192   4.6625  -0.5123
 CVZ  C28  C  CR16   0  -0.275  -5.8438   5.4938  -0.9374
 CVZ  C29  C  CR16   0  -0.220  -7.1029   4.9629  -1.1711
 CVZ  C30  C  CR16   0  -0.315  -7.3379   3.6093  -0.9698
 CVZ  C34  C  CR6    0   0.762  -0.4830  -4.1388   0.9258
 CVZ  C36  C  CH2    0  -0.340   6.9901   1.2313   0.2117
 CVZ  C37  C  CR6    0   0.126   6.9675   2.6842  -0.1860
 CVZ  C38  C  CR6    0   0.187   5.7855   3.4167  -0.2373
 CVZ  C39  C  CR16   0  -0.249   5.7323   4.7271  -0.6795
 CVZ  C40  C  CR16   0  -0.275   6.9097   5.3589  -1.0507
 CVZ  C41  C  CR16   0  -0.221   8.1076   4.6626  -1.0009
 CVZ  C42  C  CR16   0  -0.319   8.1265   3.3371  -0.5871
 CVZ  N03  N  NT     0  -0.429   5.9348   0.5064  -0.4610
 CVZ  N09  N  NR6    0  -0.584   0.6785  -4.7492   0.5003
 CVZ  N15  N  NR6    0  -0.636  -1.6710  -4.6572   0.4529
 CVZ  N21  N  NT     0  -0.423  -6.1463   0.9033   1.0266
 CVZ  N31  N  N      1   0.343  -3.9368   2.4760   0.0105
 CVZ  N43  N  N      1   0.344   4.5289   2.8209   0.2006
 CVZ  O32  O  O     -1  -0.376  -3.2946   2.7929   0.9824
 CVZ  O33  O  O      0  -0.369  -3.6676   1.5544  -0.7197
 CVZ  O35  O  O      0  -0.480  -0.4732  -3.1908   1.6840
 CVZ  O44  O  O      0  -0.377   3.6011   2.8459  -0.5711
 CVZ  O45  O  O     -1  -0.375   4.4722   2.3996   1.3301
 CVZ  H1   H  HCH3   0   0.224   8.2165  -0.4610  -1.8147
 CVZ  H2   H  HCH3   0   0.224   6.9747  -1.7085  -1.9414
 CVZ  H3   H  HCH3   0   0.233   7.3787  -0.7198  -3.3390
 CVZ  H4   H  HCH2   0   0.236   6.4484   1.2955  -2.3046
 CVZ  H5   H  HCH2   0   0.238   5.2368   0.0514  -2.3630
 CVZ  H6   H  HCH2   0   0.229   5.3440  -0.3941   1.2929
 CVZ  H7   H  HCH2   0   0.195   6.2885  -1.4654   0.2784
 CVZ  H8   H  HCH2   0   0.222   3.4678  -0.4894  -0.3617
 CVZ  H9   H  HCH2   0   0.222   4.3685  -1.6652  -1.3048
 CVZ  H10  H  HCH2   0   0.221   4.4720  -3.1945   0.6585
 CVZ  H11  H  HCH2   0   0.222   3.5600  -2.0412   1.6117
 CVZ  H12  H  HCH2   0   0.238   1.6364  -2.2387   0.0348
 CVZ  H13  H  HCH2   0   0.228   2.5491  -3.3707  -0.9475
 CVZ  H14  H  HCH2   0   0.273   2.6885  -4.9420   1.0057
 CVZ  H15  H  HCH2   0   0.277   1.7940  -3.8149   1.9842
 CVZ  H16  H  HCH3   0   0.278   2.4919  -6.8387   0.0329
 CVZ  H17  H  HCH3   0   0.281   1.7734  -7.1864  -1.5372
 CVZ  H18  H  HCH3   0   0.272   2.6079  -5.6586  -1.2683
 CVZ  H19  H  HCR6   0   0.281  -0.5290  -7.1382  -1.5040
 CVZ  H20  H  H      0   0.274  -3.0140  -4.1937   2.0378
 CVZ  H21  H  H      0   0.258  -3.4917  -3.2334  -0.8357
 CVZ  H22  H  HCH2   0   0.242  -5.8124  -3.1398   0.2494
 CVZ  H23  H  HCH2   0   0.236  -5.0484  -2.9596   1.8192
 CVZ  H24  H  HCH2   0   0.227  -4.0063  -0.7895   0.9974
 CVZ  H25  H  HCH2   0   0.227  -4.8632  -0.9952  -0.5181
 CVZ  H26  H  HCH2   0   0.201  -7.0502  -1.0031   0.8031
 CVZ  H27  H  HCH2   0   0.234  -6.1056  -0.7670   2.2559
 CVZ  H28  H  HCH2   0   0.205  -7.8246   1.0488   2.3195
 CVZ  H29  H  HCH2   0   0.235  -7.1476   2.5673   1.7747
 CVZ  H30  H  HCH3   0   0.222  -5.7528   0.7204   3.7765
 CVZ  H31  H  HCH3   0   0.222  -5.1318   2.2528   3.1653
 CVZ  H32  H  HCH3   0   0.225  -6.6040   2.2145   4.1422
 CVZ  H33  H  HCH2   0   0.231  -7.7108   1.1373  -0.3996
 CVZ  H34  H  HCH2   0   0.269  -6.1493   0.6708  -1.0417
 CVZ  H35  H  HCR6   0   0.290  -3.8310   5.0627  -0.3289
 CVZ  H36  H  HCR6   0   0.274  -5.6551   6.5489  -1.0791
 CVZ  H37  H  HCR6   0   0.272  -7.9122   5.6049  -1.4923
 CVZ  H38  H  HCR6   0   0.269  -8.3349   3.2125  -1.1158
 CVZ  H39  H  HCH2   0   0.234   7.9972   0.8335   0.0190
 CVZ  H40  H  HCH2   0   0.268   6.8409   1.1480   1.2906
 CVZ  H41  H  HCR6   0   0.289   4.7918   5.2604  -0.7184
 CVZ  H42  H  HCR6   0   0.274   6.8836   6.3877  -1.3826
 CVZ  H43  H  HCR6   0   0.271   9.0287   5.1444  -1.3000
 CVZ  H44  H  HCR6   0   0.267   9.0600   2.7879  -0.5837
 CVZ  O14  O  O      0  -0.471  -2.8651  -6.1765  -0.7545
 CVZ  C16  C  C1     0  -0.072  -2.8517  -4.0477   0.9756

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
 CVZ  C30  C29  aromatic  1.388  0.020  1.388
 CVZ  C30  C25  aromatic  1.390  0.020  1.390
 CVZ  C24  C25  single    1.507  0.020  1.507
 CVZ  C24  N21  single    1.450  0.020  1.450
 CVZ  C29  C28  aromatic  1.386  0.020  1.386
 CVZ  O14  C13  double    1.217  0.020  1.217
 CVZ  C25  C26  aromatic  1.392  0.020  1.392
 CVZ  C22  N21  single    1.458  0.020  1.458
 CVZ  C22  C23  single    1.520  0.020  1.520
 CVZ  N21  C20  single    1.455  0.020  1.455
 CVZ  C12  C13  single    1.435  0.020  1.435
 CVZ  C12  C10  double    1.350  0.020  1.350
 CVZ  C20  C19  single    1.521  0.020  1.521
 CVZ  C28  C27  aromatic  1.386  0.020  1.386
 CVZ  C13  N15  single    1.399  0.020  1.399
 CVZ  O33  N31  double    1.206  0.020  1.206
 CVZ  C26  C27  aromatic  1.385  0.020  1.385
 CVZ  C26  N31  single    1.456  0.020  1.456
 CVZ  C11  C10  single    1.492  0.020  1.492
 CVZ  C10  N09  single    1.373  0.020  1.373
 CVZ  C19  C18  single    1.530  0.020  1.530
 CVZ  N31  O32  single    1.207  0.020  1.207
 CVZ  N15  C16  single    1.428  0.020  1.428
 CVZ  N15  C34  single    1.380  0.020  1.380
 CVZ  C16  C17  double    1.323  0.020  1.323
 CVZ  N09  C34  single    1.379  0.020  1.379
 CVZ  N09  C08  single    1.465  0.020  1.465
 CVZ  C17  C18  single    1.492  0.020  1.492
 CVZ  C34  O35  double    1.214  0.020  1.214
 CVZ  C08  C07  single    1.522  0.020  1.522
 CVZ  C07  C06  single    1.523  0.020  1.523
 CVZ  C06  C05  single    1.524  0.020  1.524
 CVZ  O44  N43  double    1.207  0.020  1.207
 CVZ  O45  N43  single    1.207  0.020  1.207
 CVZ  N43  C38  single    1.458  0.020  1.458
 CVZ  C05  C04  single    1.522  0.020  1.522
 CVZ  C04  N03  single    1.451  0.020  1.451
 CVZ  C38  C39  aromatic  1.384  0.020  1.384
 CVZ  C38  C37  aromatic  1.392  0.020  1.392
 CVZ  C39  C40  aromatic  1.387  0.020  1.387
 CVZ  C37  C36  single    1.507  0.020  1.507
 CVZ  C37  C42  aromatic  1.389  0.020  1.389
 CVZ  N03  C36  single    1.446  0.020  1.446
 CVZ  N03  C02  single    1.454  0.020  1.454
 CVZ  C40  C41  aromatic  1.386  0.020  1.386
 CVZ  C42  C41  aromatic  1.389  0.020  1.389
 CVZ  C02  C01  single    1.527  0.020  1.527
 CVZ  C01  H1   single    0.970  0.020  1.090
 CVZ  C01  H2   single    0.970  0.020  1.090
 CVZ  C01  H3   single    0.970  0.020  1.090
 CVZ  C02  H4   single    0.970  0.020  1.090
 CVZ  C02  H5   single    0.970  0.020  1.090
 CVZ  C04  H6   single    0.970  0.020  1.090
 CVZ  C04  H7   single    0.970  0.020  1.090
 CVZ  C05  H8   single    0.970  0.020  1.090
 CVZ  C05  H9   single    0.970  0.020  1.090
 CVZ  C06  H10  single    0.970  0.020  1.090
 CVZ  C06  H11  single    0.970  0.020  1.090
 CVZ  C07  H12  single    0.970  0.020  1.090
 CVZ  C07  H13  single    0.970  0.020  1.090
 CVZ  C08  H14  single    0.970  0.020  1.090
 CVZ  C08  H15  single    0.970  0.020  1.090
 CVZ  C11  H16  single    0.970  0.020  1.090
 CVZ  C11  H17  single    0.970  0.020  1.090
 CVZ  C11  H18  single    0.970  0.020  1.090
 CVZ  C12  H19  single    0.930  0.020  1.080
 CVZ  C16  H20  single    0.930  0.020  1.080
 CVZ  C17  H21  single    0.930  0.020  1.080
 CVZ  C18  H22  single    0.970  0.020  1.090
 CVZ  C18  H23  single    0.970  0.020  1.090
 CVZ  C19  H24  single    0.970  0.020  1.090
 CVZ  C19  H25  single    0.970  0.020  1.090
 CVZ  C20  H26  single    0.970  0.020  1.090
 CVZ  C20  H27  single    0.970  0.020  1.090
 CVZ  C22  H28  single    0.970  0.020  1.090
 CVZ  C22  H29  single    0.970  0.020  1.090
 CVZ  C23  H30  single    0.970  0.020  1.090
 CVZ  C23  H31  single    0.970  0.020  1.090
 CVZ  C23  H32  single    0.970  0.020  1.090
 CVZ  C24  H33  single    0.970  0.020  1.090
 CVZ  C24  H34  single    0.970  0.020  1.090
 CVZ  C27  H35  single    0.930  0.020  1.080
 CVZ  C28  H36  single    0.930  0.020  1.080
 CVZ  C29  H37  single    0.930  0.020  1.080
 CVZ  C30  H38  single    0.930  0.020  1.080
 CVZ  C36  H39  single    0.970  0.020  1.090
 CVZ  C36  H40  single    0.970  0.020  1.090
 CVZ  C39  H41  single    0.930  0.020  1.080
 CVZ  C40  H42  single    0.930  0.020  1.080
 CVZ  C41  H43  single    0.930  0.020  1.080
 CVZ  C42  H44  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
 CVZ  H3   C01  H2   107.46  3.000
 CVZ  H3   C01  H1   107.41  3.000
 CVZ  H2   C01  H1   107.92  3.000
 CVZ  H3   C01  C02  109.82  3.000
 CVZ  H2   C01  C02  111.95  3.000
 CVZ  H1   C01  C02  112.06  3.000
 CVZ  H5   C02  H4   105.37  3.000
 CVZ  H5   C02  N03  108.48  3.000
 CVZ  H4   C02  N03  107.88  3.000
 CVZ  H5   C02  C01  109.21  3.000
 CVZ  H4   C02  C01  109.20  3.000
 CVZ  N03  C02  C01  116.16  3.000
 CVZ  H7   C04  H6   105.84  3.000
 CVZ  H7   C04  N03  112.82  3.000
 CVZ  H6   C04  N03  107.15  3.000
 CVZ  H7   C04  C05  109.20  3.000
 CVZ  H6   C04  C05  108.28  3.000
 CVZ  N03  C04  C05  113.18  3.000
 CVZ  H9   C05  H8   106.70  3.000
 CVZ  H9   C05  C06  108.72  3.000
 CVZ  H8   C05  C06  110.04  3.000
 CVZ  H9   C05  C04  110.74  3.000
 CVZ  H8   C05  C04  108.89  3.000
 CVZ  C06  C05  C04  111.64  3.000
 CVZ  H11  C06  H10  106.27  3.000
 CVZ  H11  C06  C07  109.38  3.000
 CVZ  H10  C06  C07  109.49  3.000
 CVZ  H11  C06  C05  109.55  3.000
 CVZ  H10  C06  C05  109.41  3.000
 CVZ  C07  C06  C05  112.55  3.000
 CVZ  H13  C07  H12  106.69  3.000
 CVZ  H13  C07  C08  109.70  3.000
 CVZ  H12  C07  C08  109.62  3.000
 CVZ  H13  C07  C06  109.63  3.000
 CVZ  H12  C07  C06  109.71  3.000
 CVZ  C08  C07  C06  111.39  3.000
 CVZ  H15  C08  H14  106.21  3.000
 CVZ  H15  C08  N09  108.10  3.000
 CVZ  H14  C08  N09  108.35  3.000
 CVZ  H15  C08  C07  110.51  3.000
 CVZ  H14  C08  C07  110.64  3.000
 CVZ  N09  C08  C07  112.78  3.000
 CVZ  N09  C10  C12  120.51  3.000
 CVZ  N09  C10  C11  118.57  3.000
 CVZ  C12  C10  C11  120.92  3.000
 CVZ  H18  C11  H17  108.03  3.000
 CVZ  H18  C11  H16  107.64  3.000
 CVZ  H17  C11  H16  108.01  3.000
 CVZ  H18  C11  C10  111.87  3.000
 CVZ  H17  C11  C10  109.76  3.000
 CVZ  H16  C11  C10  111.38  3.000
 CVZ  H19  C12  C13  117.93  3.000
 CVZ  H19  C12  C10  120.20  3.000
 CVZ  C13  C12  C10  121.87  3.000
 CVZ  O14  C13  N15  121.00  3.000
 CVZ  N15  C13  C12  114.20  3.000
 CVZ  O14  C13  C12  124.79  3.000
 CVZ  H21  C17  C18  117.05  3.000
 CVZ  H21  C17  C16  119.67  3.000
 CVZ  C18  C17  C16  123.26  3.000
 CVZ  H23  C18  H22  106.61  3.000
 CVZ  H23  C18  C19  110.16  3.000
 CVZ  H22  C18  C19  109.11  3.000
 CVZ  H23  C18  C17  109.89  3.000
 CVZ  H22  C18  C17  109.45  3.000
 CVZ  C19  C18  C17  111.49  3.000
 CVZ  H25  C19  H24  106.70  3.000
 CVZ  H25  C19  C20  111.01  3.000
 CVZ  H24  C19  C20  108.87  3.000
 CVZ  H25  C19  C18  108.92  3.000
 CVZ  H24  C19  C18  109.80  3.000
 CVZ  C20  C19  C18  111.43  3.000
 CVZ  H27  C20  H26  105.60  3.000
 CVZ  H27  C20  N21  108.21  3.000
 CVZ  H26  C20  N21  111.31  3.000
 CVZ  H27  C20  C19  107.73  3.000
 CVZ  H26  C20  C19  109.95  3.000
 CVZ  N21  C20  C19  113.64  3.000
 CVZ  H29  C22  H28  105.87  3.000
 CVZ  H29  C22  N21  108.57  3.000
 CVZ  H28  C22  N21  111.37  3.000
 CVZ  H29  C22  C23  108.12  3.000
 CVZ  H28  C22  C23  110.38  3.000
 CVZ  N21  C22  C23  112.26  3.000
 CVZ  H32  C23  H31  108.31  3.000
 CVZ  H32  C23  H30  107.41  3.000
 CVZ  H31  C23  H30  107.87  3.000
 CVZ  H32  C23  C22  110.40  3.000
 CVZ  H31  C23  C22  110.22  3.000
 CVZ  H30  C23  C22  112.49  3.000
 CVZ  H34  C24  H33  106.03  3.000
 CVZ  H34  C24  N21  109.16  3.000
 CVZ  H33  C24  N21  112.48  3.000
 CVZ  H34  C24  C25  109.49  3.000
 CVZ  H33  C24  C25  108.27  3.000
 CVZ  N21  C24  C25  111.24  3.000
 CVZ  C30  C25  C26  116.51  3.000
 CVZ  C26  C25  C24  122.82  3.000
 CVZ  C30  C25  C24  120.53  3.000
 CVZ  N31  C26  C27  116.45  3.000
 CVZ  N31  C26  C25  120.53  3.000
 CVZ  C27  C26  C25  123.00  3.000
 CVZ  H35  C27  C28  120.36  3.000
 CVZ  H35  C27  C26  120.61  3.000
 CVZ  C28  C27  C26  119.02  3.000
 CVZ  H36  C28  C29  120.67  3.000
 CVZ  H36  C28  C27  119.76  3.000
 CVZ  C29  C28  C27  119.57  3.000
 CVZ  H37  C29  C30  119.67  3.000
 CVZ  H37  C29  C28  120.15  3.000
 CVZ  C30  C29  C28  120.17  3.000
 CVZ  H38  C30  C29  119.57  3.000
 CVZ  H38  C30  C25  118.73  3.000
 CVZ  C29  C30  C25  121.69  3.000
 CVZ  O35  C34  N15  120.96  3.000
 CVZ  O35  C34  N09  122.10  3.000
 CVZ  N15  C34  N09  116.94  3.000
 CVZ  H40  C36  H39  105.70  3.000
 CVZ  H40  C36  N03  108.76  3.000
 CVZ  H39  C36  N03  113.92  3.000
 CVZ  H40  C36  C37  109.40  3.000
 CVZ  H39  C36  C37  108.44  3.000
 CVZ  N03  C36  C37  110.46  3.000
 CVZ  C42  C37  C38  116.78  3.000
 CVZ  C42  C37  C36  121.13  3.000
 CVZ  C38  C37  C36  122.01  3.000
 CVZ  N43  C38  C39  116.73  3.000
 CVZ  C39  C38  C37  122.88  3.000
 CVZ  N43  C38  C37  120.39  3.000
 CVZ  H41  C39  C40  120.26  3.000
 CVZ  H41  C39  C38  120.77  3.000
 CVZ  C40  C39  C38  118.96  3.000
 CVZ  H42  C40  C41  120.65  3.000
 CVZ  H42  C40  C39  119.68  3.000
 CVZ  C41  C40  C39  119.67  3.000
 CVZ  H43  C41  C42  119.73  3.000
 CVZ  H43  C41  C40  120.14  3.000
 CVZ  C42  C41  C40  120.12  3.000
 CVZ  H44  C42  C41  119.78  3.000
 CVZ  H44  C42  C37  118.67  3.000
 CVZ  C41  C42  C37  121.55  3.000
 CVZ  C36  N03  C04  113.31  3.000
 CVZ  C36  N03  C02  113.30  3.000
 CVZ  C04  N03  C02  115.23  3.000
 CVZ  C34  N09  C10  121.59  3.000
 CVZ  C34  N09  C08  116.57  3.000
 CVZ  C10  N09  C08  121.73  3.000
 CVZ  C34  N15  C16  115.23  3.000
 CVZ  C34  N15  C13  124.83  3.000
 CVZ  C16  N15  C13  119.82  3.000
 CVZ  C24  N21  C22  112.34  3.000
 CVZ  C22  N21  C20  112.07  3.000
 CVZ  C24  N21  C20  111.91  3.000
 CVZ  O33  N31  O32  124.69  3.000
 CVZ  O32  N31  C26  117.83  3.000
 CVZ  O33  N31  C26  117.38  3.000
 CVZ  O45  N43  O44  124.71  3.000
 CVZ  O45  N43  C38  117.66  3.000
 CVZ  O44  N43  C38  117.51  3.000
 CVZ  H20  C16  N15  115.14  3.000
 CVZ  H20  C16  C17  122.09  3.000
 CVZ  N15  C16  C17  122.76  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
 CVZ  CONST_01  C28  C29  C30  C25     0.00   0.0  0
 CVZ  CONST_02  C28  C27  C26  C25     0.00   0.0  0
 CVZ  CONST_03  C29  C30  C25  C26     0.00   0.0  0
 CVZ  CONST_04  C29  C28  C27  C26     0.00   0.0  0
 CVZ  CONST_05  C30  C29  C28  C27     0.00   0.0  0
 CVZ  CONST_06  C30  C25  C26  C27     0.00   0.0  0
 CVZ  CONST_07  C40  C39  C38  C37     0.00   0.0  0
 CVZ  CONST_08  C40  C41  C42  C37     0.00   0.0  0
 CVZ  CONST_09  C41  C40  C39  C38     0.00   0.0  0
 CVZ  CONST_10  C41  C42  C37  C38     0.00   0.0  0
 CVZ  CONST_11  C42  C37  C38  C39     0.00   0.0  0
 CVZ  CONST_12  C42  C41  C40  C39     0.00   0.0  0
 CVZ  CONST_13  N15  C34  N09  C10     0.00   0.0  0
 CVZ  CONST_14  C34  N15  C13  C12     0.00   0.0  0
 CVZ  CONST_15  N09  C34  N15  C13     0.00   0.0  0
 CVZ  CONST_16  C29  C30  C25  C24   180.00   0.0  0
 CVZ  CONST_17  C27  C26  C25  C24   180.00   0.0  0
 CVZ  CONST_18  N31  C26  C27  C28   180.00   0.0  0
 CVZ  CONST_19  N31  C26  C25  C30   180.00   0.0  0
 CVZ  CONST_20  C39  C38  C37  C36   180.00   0.0  0
 CVZ  CONST_21  C41  C42  C37  C36   180.00   0.0  0
 CVZ  CONST_22  N43  C38  C39  C40   180.00   0.0  0
 CVZ  CONST_23  N43  C38  C37  C42   180.00   0.0  0
 CVZ  CONST_24  N15  C34  N09  C08   180.00   0.0  0
 CVZ  CONST_25  O35  C34  N09  C10   180.00   0.0  0
 CVZ  CONST_26  C16  N15  C13  C12   180.00   0.0  0
 CVZ  CONST_27  O35  C34  N15  C13   180.00   0.0  0
 CVZ  CONST_28  N09  C34  N15  C16   180.00   0.0  0
 CVZ  CONST_29  O14  C13  N15  C34   180.00   0.0  0
 CVZ  CONST_30  H37  C29  C30  C25   180.00   0.0  0
 CVZ  CONST_31  H35  C27  C26  C25   180.00   0.0  0
 CVZ  CONST_32  H38  C30  C25  C26   180.00   0.0  0
 CVZ  CONST_33  H36  C28  C27  C26   180.00   0.0  0
 CVZ  CONST_34  H41  C39  C38  C37   180.00   0.0  0
 CVZ  CONST_35  H43  C41  C42  C37   180.00   0.0  0
 CVZ  CONST_36  H42  C40  C39  C38   180.00   0.0  0
 CVZ  CONST_37  H44  C42  C37  C38   180.00   0.0  0
 CVZ  CONST_46  O35  C34  N09  C08     0.00   0.0  0
 CVZ  CONST_47  O14  C13  N15  C16     0.00   0.0  0
 CVZ  CONST_48  O35  C34  N15  C16     0.00   0.0  0
 CVZ  CONST_49  N15  C16  C17  C18   180.00   0.0  0
 CVZ  CONST_50  H21  C17  C16  N15     0.00   0.0  0
 CVZ  CONST_51  H20  C16  C17  C18     0.00   0.0  0
 CVZ  Var_01    C10  N09  C08  C07    90.73  30.0  3
 CVZ  Var_02    C17  C16  N15  C13   -68.68  30.0  2
 CVZ  Var_03    N21  C24  C25  C26    48.25  30.0  2
 CVZ  Var_04    N03  C36  C37  C38    45.33  30.0  2
 CVZ  Var_05    H16  C11  C10  C12  -115.87  30.0  3
 CVZ  Var_06    C37  C36  N03  C02    71.52  30.0  3
 CVZ  Var_07    N09  C08  C07  C06   179.44  30.0  1
 CVZ  Var_08    C25  C24  N21  C20  -165.84  30.0  2
 CVZ  Var_09    C04  N03  C02  C01   -59.37  30.0  2
 CVZ  Var_10    C05  C04  N03  C02   -59.36  30.0  1
 CVZ  Var_11    C07  C06  C05  C04   179.28  30.0  1
 CVZ  Var_12    C08  C07  C06  C05   178.82  30.0  1
 CVZ  Var_13    N03  C04  C05  C06  -172.37  30.0  3
 CVZ  Var_14    C19  C18  C17  C16   118.77  30.0  3
 CVZ  Var_15    C20  C19  C18  C17  -175.91  30.0  1
 CVZ  Var_16    N21  C20  C19  C18   179.74  30.0  2
 CVZ  Var_17    C24  N21  C20  C19    80.23  30.0  2
 CVZ  Var_18    C23  C22  N21  C20    79.27  30.0  2
 CVZ  Var_19    H1   C01  C02  N03   -58.05  30.0  3
 CVZ  Var_20    H30  C23  C22  N21   -61.84  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
 CVZ  plan-1  C08  0.020
 CVZ  plan-1  C10  0.020
 CVZ  plan-1  C11  0.020
 CVZ  plan-1  C12  0.020
 CVZ  plan-1  C13  0.020
 CVZ  plan-1  C34  0.020
 CVZ  plan-1  N09  0.020
 CVZ  plan-1  N15  0.020
 CVZ  plan-1  O35  0.020
 CVZ  plan-1  H19  0.020
 CVZ  plan-1  O14  0.020
 CVZ  plan-1  C16  0.020
 CVZ  plan-2  C17  0.020
 CVZ  plan-2  C18  0.020
 CVZ  plan-2  N15  0.020
 CVZ  plan-2  H20  0.020
 CVZ  plan-2  H21  0.020
 CVZ  plan-2  C16  0.020
 CVZ  plan-3  C24  0.020
 CVZ  plan-3  C25  0.020
 CVZ  plan-3  C26  0.020
 CVZ  plan-3  C27  0.020
 CVZ  plan-3  C28  0.020
 CVZ  plan-3  C29  0.020
 CVZ  plan-3  C30  0.020
 CVZ  plan-3  N31  0.020
 CVZ  plan-3  H35  0.020
 CVZ  plan-3  H36  0.020
 CVZ  plan-3  H37  0.020
 CVZ  plan-3  H38  0.020
 CVZ  plan-4  C36  0.020
 CVZ  plan-4  C37  0.020
 CVZ  plan-4  C38  0.020
 CVZ  plan-4  C39  0.020
 CVZ  plan-4  C40  0.020
 CVZ  plan-4  C41  0.020
 CVZ  plan-4  C42  0.020
 CVZ  plan-4  N43  0.020
 CVZ  plan-4  H41  0.020
 CVZ  plan-4  H42  0.020
 CVZ  plan-4  H43  0.020
 CVZ  plan-4  H44  0.020
 CVZ  plan-5  C26  0.020
 CVZ  plan-5  N31  0.020
 CVZ  plan-5  O32  0.020
 CVZ  plan-5  O33  0.020
 CVZ  plan-6  C38  0.020
 CVZ  plan-6  N43  0.020
 CVZ  plan-6  O44  0.020
 CVZ  plan-6  O45  0.020

