# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 02:50:57 2022
#   Inital geometry file: a 195 line input string
#   Ligand name: 7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-~{N}2-[2-(dimethylamino)ethyl]-6-methoxy-~{N}4-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(NC3CCN(CC3)C(C)C)nc(NCCN(C)C)nc2cc1OCCCN4Cc5ccccc5C4
#
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
 V88  V88  "7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-2N-[2-(dimethylamino)ethyl]-6-methoxy-4N-(1-propan-2-ylpiperidin-4-yl)quinazoline-2,4-diamine"
  ligand  88  41  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V88
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
 V88  N1   N  NT    0  -0.427   -5.0060  -43.9344   -9.0001
 V88  N3   N  NH1   0  -0.644   -4.3652  -37.5582   -8.3094
 V88  C4   C  CR6   0   0.534   -7.2615  -39.5207   -8.1446
 V88  C5   C  CH1   0  -0.035   -6.6054  -41.8384   -8.6483
 V88  C6   C  CH2   0  -0.510   -7.3005  -43.0649   -9.2221
 V88  C7   C  CH2   0  -0.260   -6.2634  -44.0833   -9.7128
 V88  C8   C  CH1   0  -0.087   -4.0369  -44.9769   -9.3155
 V88  C10  C  CH3   0  -0.671   -4.2886  -46.3124   -8.6109
 V88  C13  C  CR6   0   0.549   -5.6748  -37.8750   -8.1384
 V88  C15  C  CH2   0  -0.278   -3.5912  -38.4270  -10.5077
 V88  C17  C  CH3   0  -0.523   -2.1897  -36.5530  -11.0758
 V88  C20  C  CR6   0   0.343  -10.0177  -36.5351   -6.9681
 V88  C21  C  CH2   0  -0.185  -10.5272  -34.3832   -6.1007
 V88  C22  C  CH2   0  -0.482  -11.7024  -33.6706   -5.4629
 V88  C24  C  CH2   0  -0.291  -12.7466  -36.1219   -2.7514
 V88  C26  C  CR16  0  -0.324  -13.9506  -38.3919   -2.2488
 V88  C28  C  CR16  0  -0.260  -15.5202  -39.1018   -3.9444
 V88  N    N  NH1   0  -0.685   -7.5815  -40.8097   -8.3430
 V88  C    C  CH3   0  -0.441  -12.3491  -39.3358   -7.0899
 V88  C1   C  CR6   0   0.312  -10.5006  -37.8628   -7.1870
 V88  C11  C  CH2   0  -0.298   -5.2327  -43.6775   -7.5911
 V88  C12  C  CH2   0  -0.434   -5.7795  -42.2562   -7.4209
 V88  C14  C  CH2   0  -0.330   -3.4208  -38.4083   -8.9921
 V88  C16  C  CH3   0  -0.513   -4.0474  -37.1139  -12.4546
 V88  C18  C  CR66  0   0.254   -7.7764  -37.2481   -7.5707
 V88  C19  C  CR16  0  -0.484   -8.6897  -36.2484   -7.1632
 V88  C2   C  CR16  0  -0.467   -9.6248  -38.8403   -7.5743
 V88  C23  C  CH2   0  -0.279  -12.1066  -34.1843   -4.0852
 V88  C25  C  CR56  0   0.065  -13.6725  -37.2716   -3.0121
 V88  C27  C  CR16  0  -0.257  -14.8813  -39.3106   -2.7270
 V88  C29  C  CR16  0  -0.320  -15.2386  -37.9709   -4.7066
 V88  C3   C  CR66  0  -0.033   -8.2532  -38.5560   -7.7601
 V88  C30  C  CR56  0   0.069  -14.3093  -37.0636   -4.2287
 V88  C31  C  CH2   0  -0.298  -13.8211  -35.7749   -4.8174
 V88  C9   C  CH3   0  -0.650   -2.6150  -44.4892   -9.0596
 V88  N2   N  N     0  -0.528   -6.0062  -39.1626   -8.3302
 V88  N4   N  NT    0  -0.402   -3.5257  -37.1075  -11.1057
 V88  N5   N  N     0  -0.542   -6.4826  -36.9035   -7.7623
 V88  N6   N  NR5   0  -0.433  -12.5898  -35.5418   -4.0773
 V88  O1   O  O2    0  -0.447  -10.9418  -35.6566   -6.5720
 V88  H21  H  HNH1  0   0.376   -4.1763  -36.5695   -8.3315
 V88  H5   H  HCH1  0   0.243   -5.9348  -41.4285   -9.4051
 V88  H6   H  HCH2  0   0.253   -7.9606  -42.7885  -10.0462
 V88  H7   H  HCH2  0   0.233   -7.9345  -43.5094   -8.4481
 V88  H8   H  HCH2  0   0.226   -6.0704  -43.9295  -10.7786
 V88  H9   H  HCH2  0   0.201   -6.6888  -45.0941   -9.6139
 V88  H10  H  HCH1  0   0.221   -4.1288  -45.1468  -10.3939
 V88  H14  H  HCH3  0   0.228   -5.3079  -46.6708   -8.7637
 V88  H16  H  HCH3  0   0.228   -3.6125  -47.0783   -8.9934
 V88  H15  H  HCH3  0   0.217   -4.1182  -46.2327   -7.5355
 V88  H25  H  HCH2  0   0.230   -4.5716  -38.8534  -10.7335
 V88  H24  H  HCH2  0   0.194   -2.8420  -39.1154  -10.9374
 V88  H30  H  HCH3  0   0.234   -1.8245  -36.4596  -10.0528
 V88  H29  H  HCH3  0   0.190   -1.4593  -37.1583  -11.6366
 V88  H31  H  HCH3  0   0.232   -2.1942  -35.5520  -11.5092
 V88  H34  H  HCH2  0   0.223   -9.7168  -34.4971   -5.3713
 V88  H33  H  HCH2  0   0.233  -10.1376  -33.7895   -6.9348
 V88  H35  H  HCH2  0   0.250  -11.4086  -32.6245   -5.3440
 V88  H36  H  HCH2  0   0.244  -12.5526  -33.6607   -6.1504
 V88  H40  H  HCH2  0   0.242  -11.7817  -36.4210   -2.3331
 V88  H39  H  HCH2  0   0.210  -13.2086  -35.4260   -2.0285
 V88  H41  H  HCR6  0   0.246  -13.4545  -38.5602   -1.3005
 V88  H43  H  HCR6  0   0.251  -16.2389  -39.8268   -4.3046
 V88  H4   H  HNH1  0   0.403   -8.4886  -41.1294   -8.0460
 V88  H2   H  HCH3  0   0.260  -13.4039  -39.2646   -6.8349
 V88  H    H  HCH3  0   0.227  -12.2568  -39.7274   -8.1071
 V88  H1   H  HCH3  0   0.225  -11.8674  -40.0350   -6.4001
 V88  H18  H  HCH2  0   0.200   -5.9261  -44.4068   -7.1420
 V88  H17  H  HCH2  0   0.241   -4.2978  -43.7748   -7.0380
 V88  H20  H  HCH2  0   0.234   -4.9666  -41.5439   -7.2750
 V88  H19  H  HCH2  0   0.220   -6.4087  -42.2119   -6.5281
 V88  H22  H  HCH2  0   0.251   -3.5155  -39.4282   -8.6204
 V88  H23  H  HCH2  0   0.246   -2.4203  -38.0725   -8.7157
 V88  H26  H  HCH3  0   0.230   -5.0756  -37.4787  -12.4578
 V88  H28  H  HCH3  0   0.229   -4.0524  -36.1000  -12.8581
 V88  H27  H  HCH3  0   0.188   -3.4662  -37.7440  -13.1466
 V88  H32  H  HCR6  0   0.273   -8.3027  -35.2490   -7.0156
 V88  H3   H  HCR6  0   0.274   -9.9957  -39.8434   -7.7374
 V88  H37  H  HCH2  0   0.232  -11.2323  -34.1340   -3.4291
 V88  H38  H  HCH2  0   0.200  -12.8523  -33.4882   -3.6614
 V88  H42  H  HCR6  0   0.250  -15.1072  -40.1972   -2.1485
 V88  H44  H  HCR6  0   0.246  -15.7357  -37.8128   -5.6561
 V88  H46  H  HCH2  0   0.244  -13.6399  -35.8341   -5.8921
 V88  H45  H  HCH2  0   0.209  -14.5707  -34.9788   -4.6585
 V88  H13  H  HCH3  0   0.225   -2.4168  -43.5651   -9.6033
 V88  H11  H  HCH3  0   0.217   -2.4314  -44.3034   -7.9997
 V88  H12  H  HCH3  0   0.223   -1.8905  -45.2363   -9.3860
 V88  O    O  O2    0  -0.462  -11.8197  -38.0334   -6.9747

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
 V88  C16  N4   single    1.446  0.020  1.446
 V88  N4   C17  single    1.447  0.020  1.447
 V88  N4   C15  single    1.450  0.020  1.450
 V88  C15  C14  single    1.525  0.020  1.525
 V88  C8   C9   single    1.525  0.020  1.525
 V88  C8   C10  single    1.531  0.020  1.531
 V88  C8   N1   single    1.458  0.020  1.458
 V88  C7   N1   single    1.453  0.020  1.453
 V88  C7   C6   single    1.534  0.020  1.534
 V88  C14  N3   single    1.442  0.020  1.442
 V88  N1   C11  single    1.450  0.020  1.450
 V88  N3   C13  single    1.358  0.020  1.358
 V88  C6   C5   single    1.522  0.020  1.522
 V88  C13  N2   aromatic  1.343  0.020  1.343
 V88  C13  N5   aromatic  1.318  0.020  1.318
 V88  N2   C4   aromatic  1.318  0.020  1.318
 V88  C5   N    single    1.451  0.020  1.451
 V88  C5   C12  single    1.537  0.020  1.537
 V88  N5   C18  aromatic  1.353  0.020  1.353
 V88  C11  C12  single    1.532  0.020  1.532
 V88  C4   N    single    1.343  0.020  1.343
 V88  C4   C3   aromatic  1.436  0.020  1.436
 V88  C18  C3   aromatic  1.405  0.020  1.405
 V88  C18  C19  aromatic  1.414  0.020  1.414
 V88  C3   C2   aromatic  1.413  0.020  1.413
 V88  C19  C20  aromatic  1.373  0.020  1.373
 V88  C2   C1   aromatic  1.368  0.020  1.368
 V88  C20  C1   aromatic  1.430  0.020  1.430
 V88  C20  O1   single    1.335  0.020  1.335
 V88  C1   O    single    1.347  0.020  1.347
 V88  O1   C21  single    1.420  0.020  1.420
 V88  C21  C22  single    1.515  0.020  1.515
 V88  O    C    single    1.411  0.020  1.411
 V88  C22  C23  single    1.525  0.020  1.525
 V88  C31  C30  single    1.499  0.020  1.499
 V88  C31  N6   single    1.455  0.020  1.455
 V88  C29  C30  aromatic  1.384  0.020  1.384
 V88  C29  C28  aromatic  1.393  0.020  1.393
 V88  C30  C25  aromatic  1.389  0.020  1.389
 V88  C28  C27  aromatic  1.391  0.020  1.391
 V88  N6   C23  single    1.441  0.020  1.441
 V88  N6   C24  single    1.456  0.020  1.456
 V88  C25  C24  single    1.499  0.020  1.499
 V88  C25  C26  aromatic  1.384  0.020  1.384
 V88  C27  C26  aromatic  1.392  0.020  1.392
 V88  N3   H21  single    0.890  0.020  1.040
 V88  C5   H5   single    0.970  0.020  1.090
 V88  C6   H6   single    0.970  0.020  1.090
 V88  C6   H7   single    0.970  0.020  1.090
 V88  C7   H8   single    0.970  0.020  1.090
 V88  C7   H9   single    0.970  0.020  1.090
 V88  C8   H10  single    0.970  0.020  1.090
 V88  C10  H14  single    0.970  0.020  1.090
 V88  C10  H16  single    0.970  0.020  1.090
 V88  C10  H15  single    0.970  0.020  1.090
 V88  C15  H25  single    0.970  0.020  1.090
 V88  C15  H24  single    0.970  0.020  1.090
 V88  C17  H30  single    0.970  0.020  1.090
 V88  C17  H29  single    0.970  0.020  1.090
 V88  C17  H31  single    0.970  0.020  1.090
 V88  C21  H34  single    0.970  0.020  1.090
 V88  C21  H33  single    0.970  0.020  1.090
 V88  C22  H35  single    0.970  0.020  1.090
 V88  C22  H36  single    0.970  0.020  1.090
 V88  C24  H40  single    0.970  0.020  1.090
 V88  C24  H39  single    0.970  0.020  1.090
 V88  C26  H41  single    0.930  0.020  1.080
 V88  C28  H43  single    0.930  0.020  1.080
 V88  N    H4   single    0.860  0.020  1.020
 V88  C    H2   single    0.970  0.020  1.090
 V88  C    H    single    0.970  0.020  1.090
 V88  C    H1   single    0.970  0.020  1.090
 V88  C11  H18  single    0.970  0.020  1.090
 V88  C11  H17  single    0.970  0.020  1.090
 V88  C12  H20  single    0.970  0.020  1.090
 V88  C12  H19  single    0.970  0.020  1.090
 V88  C14  H22  single    0.970  0.020  1.090
 V88  C14  H23  single    0.970  0.020  1.090
 V88  C16  H26  single    0.970  0.020  1.090
 V88  C16  H28  single    0.970  0.020  1.090
 V88  C16  H27  single    0.970  0.020  1.090
 V88  C19  H32  single    0.930  0.020  1.080
 V88  C2   H3   single    0.930  0.020  1.080
 V88  C23  H37  single    0.970  0.020  1.090
 V88  C23  H38  single    0.970  0.020  1.090
 V88  C27  H42  single    0.930  0.020  1.080
 V88  C29  H44  single    0.930  0.020  1.080
 V88  C31  H46  single    0.970  0.020  1.090
 V88  C31  H45  single    0.970  0.020  1.090
 V88  C9   H13  single    0.970  0.020  1.090
 V88  C9   H11  single    0.970  0.020  1.090
 V88  C9   H12  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
 V88  C11  N1   C8   116.15  3.000
 V88  C11  N1   C7   111.07  3.000
 V88  C8   N1   C7   113.32  3.000
 V88  H21  N3   C14  116.46  3.000
 V88  H21  N3   C13  114.37  3.000
 V88  C14  N3   C13  123.61  3.000
 V88  N2   C4   C3   120.84  3.000
 V88  C3   C4   N    121.32  3.000
 V88  N2   C4   N    117.83  3.000
 V88  H5   C5   C12  109.01  3.000
 V88  H5   C5   N    107.04  3.000
 V88  C12  C5   N    112.72  3.000
 V88  H5   C5   C6   108.78  3.000
 V88  C12  C5   C6   109.11  3.000
 V88  N    C5   C6   110.09  3.000
 V88  H7   C6   H6   106.64  3.000
 V88  H7   C6   C7   110.38  3.000
 V88  H6   C6   C7   109.60  3.000
 V88  H7   C6   C5   108.97  3.000
 V88  H6   C6   C5   110.90  3.000
 V88  C7   C6   C5   110.29  3.000
 V88  H9   C7   H8   106.54  3.000
 V88  H9   C7   C6   108.63  3.000
 V88  H8   C7   C6   109.72  3.000
 V88  H9   C7   N1   112.60  3.000
 V88  H8   C7   N1   108.11  3.000
 V88  C6   C7   N1   111.11  3.000
 V88  H10  C8   C9   107.04  3.000
 V88  H10  C8   C10  107.70  3.000
 V88  C9   C8   C10  110.80  3.000
 V88  H10  C8   N1   105.55  3.000
 V88  C10  C8   N1   114.52  3.000
 V88  C9   C8   N1   110.78  3.000
 V88  H15  C10  H16  107.46  3.000
 V88  H15  C10  H14  107.92  3.000
 V88  H16  C10  H14  107.41  3.000
 V88  H15  C10  C8   111.34  3.000
 V88  H16  C10  C8   110.44  3.000
 V88  H14  C10  C8   112.06  3.000
 V88  N5   C13  N2   126.57  3.000
 V88  N5   C13  N3   117.06  3.000
 V88  N2   C13  N3   116.33  3.000
 V88  H24  C15  H25  106.56  3.000
 V88  H24  C15  N4   112.09  3.000
 V88  H25  C15  N4   108.09  3.000
 V88  H24  C15  C14  108.57  3.000
 V88  H25  C15  C14  108.08  3.000
 V88  N4   C15  C14  113.17  3.000
 V88  H31  C17  H29  107.73  3.000
 V88  H31  C17  H30  107.19  3.000
 V88  H29  C17  H30  107.62  3.000
 V88  H31  C17  N4   109.85  3.000
 V88  H29  C17  N4   113.01  3.000
 V88  H30  C17  N4   111.20  3.000
 V88  O1   C20  C19  125.05  3.000
 V88  O1   C20  C1   115.01  3.000
 V88  C19  C20  C1   119.94  3.000
 V88  H33  C21  H34  107.46  3.000
 V88  H33  C21  O1   109.70  3.000
 V88  H34  C21  O1   110.10  3.000
 V88  H33  C21  C22  109.97  3.000
 V88  H34  C21  C22  110.01  3.000
 V88  O1   C21  C22  109.58  3.000
 V88  H36  C22  H35  105.59  3.000
 V88  H36  C22  C23  111.41  3.000
 V88  H35  C22  C23  107.18  3.000
 V88  H36  C22  C21  110.04  3.000
 V88  H35  C22  C21  106.70  3.000
 V88  C23  C22  C21  115.31  3.000
 V88  H39  C24  H40  106.92  3.000
 V88  H39  C24  N6   112.96  3.000
 V88  H40  C24  N6   111.25  3.000
 V88  H39  C24  C25  109.79  3.000
 V88  H40  C24  C25  113.69  3.000
 V88  N6   C24  C25  102.34  3.000
 V88  H41  C26  C27  120.28  3.000
 V88  H41  C26  C25  121.10  3.000
 V88  C27  C26  C25  118.62  3.000
 V88  H43  C28  C29  119.74  3.000
 V88  H43  C28  C27  119.72  3.000
 V88  C29  C28  C27  120.54  3.000
 V88  H4   N    C5   116.31  3.000
 V88  H4   N    C4   118.43  3.000
 V88  C5   N    C4   123.46  3.000
 V88  H1   C    H    108.69  3.000
 V88  H1   C    H2   108.73  3.000
 V88  H    C    H2   108.86  3.000
 V88  H1   C    O    111.92  3.000
 V88  H    C    O    112.01  3.000
 V88  H2   C    O    106.52  3.000
 V88  C2   C1   O    125.52  3.000
 V88  O    C1   C20  115.10  3.000
 V88  C2   C1   C20  119.38  3.000
 V88  H17  C11  H18  105.88  3.000
 V88  H17  C11  C12  109.41  3.000
 V88  H18  C11  C12  110.12  3.000
 V88  H17  C11  N1   110.06  3.000
 V88  H18  C11  N1   112.16  3.000
 V88  C12  C11  N1   109.15  3.000
 V88  H19  C12  H20  107.06  3.000
 V88  H19  C12  C11  109.50  3.000
 V88  H20  C12  C11  110.78  3.000
 V88  H19  C12  C5   109.38  3.000
 V88  H20  C12  C5   109.25  3.000
 V88  C11  C12  C5   110.80  3.000
 V88  H23  C14  H22  106.34  3.000
 V88  H23  C14  C15  110.98  3.000
 V88  H22  C14  C15  108.53  3.000
 V88  H23  C14  N3   107.41  3.000
 V88  H22  C14  N3   109.47  3.000
 V88  C15  C14  N3   113.85  3.000
 V88  H27  C16  H28  107.55  3.000
 V88  H27  C16  H26  107.71  3.000
 V88  H28  C16  H26  107.78  3.000
 V88  H27  C16  N4   113.45  3.000
 V88  H28  C16  N4   110.02  3.000
 V88  H26  C16  N4   110.13  3.000
 V88  N5   C18  C3   122.86  3.000
 V88  C3   C18  C19  118.54  3.000
 V88  N5   C18  C19  118.59  3.000
 V88  H32  C19  C18  117.47  3.000
 V88  H32  C19  C20  121.32  3.000
 V88  C18  C19  C20  121.21  3.000
 V88  H3   C2   C3   119.97  3.000
 V88  H3   C2   C1   119.05  3.000
 V88  C3   C2   C1   120.98  3.000
 V88  H38  C23  H37  106.28  3.000
 V88  H38  C23  N6   111.42  3.000
 V88  H37  C23  N6   107.94  3.000
 V88  H38  C23  C22  108.26  3.000
 V88  H37  C23  C22  108.32  3.000
 V88  N6   C23  C22  114.28  3.000
 V88  C30  C25  C26  120.82  3.000
 V88  C26  C25  C24  130.47  3.000
 V88  C30  C25  C24  108.70  3.000
 V88  H42  C27  C28  119.67  3.000
 V88  H42  C27  C26  119.75  3.000
 V88  C28  C27  C26  120.57  3.000
 V88  H44  C29  C30  121.00  3.000
 V88  H44  C29  C28  120.36  3.000
 V88  C30  C29  C28  118.63  3.000
 V88  C2   C3   C18  119.93  3.000
 V88  C2   C3   C4   124.78  3.000
 V88  C18  C3   C4   115.29  3.000
 V88  C31  C30  C29  130.31  3.000
 V88  C29  C30  C25  120.81  3.000
 V88  C31  C30  C25  108.88  3.000
 V88  H45  C31  H46  107.06  3.000
 V88  H45  C31  N6   112.66  3.000
 V88  H46  C31  N6   111.65  3.000
 V88  H45  C31  C30  110.00  3.000
 V88  H46  C31  C30  113.22  3.000
 V88  N6   C31  C30  102.33  3.000
 V88  H12  C9   H11  107.18  3.000
 V88  H12  C9   H13  108.10  3.000
 V88  H11  C9   H13  108.02  3.000
 V88  H12  C9   C8   110.49  3.000
 V88  H11  C9   C8   111.98  3.000
 V88  H13  C9   C8   110.91  3.000
 V88  C13  N2   C4   118.37  3.000
 V88  C16  N4   C17  110.74  3.000
 V88  C17  N4   C15  112.45  3.000
 V88  C16  N4   C15  111.36  3.000
 V88  C18  N5   C13  116.03  3.000
 V88  C31  N6   C23  115.58  3.000
 V88  C23  N6   C24  114.62  3.000
 V88  C31  N6   C24  107.95  3.000
 V88  C21  O1   C20  119.11  3.000
 V88  C1   O    C    118.14  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
 V88  CONST_01  N5   C13  N2   C4      0.00   0.0  0
 V88  CONST_02  N5   C18  C3   C4      0.00   0.0  0
 V88  CONST_03  C19  C18  C3   C4    180.00   0.0  0
 V88  CONST_04  C1   C2   C3   C4    180.00   0.0  0
 V88  CONST_05  C3   C4   N2   C13     0.00   0.0  0
 V88  CONST_06  C3   C18  N5   C13     0.00   0.0  0
 V88  CONST_07  C19  C18  N5   C13   180.00   0.0  0
 V88  CONST_08  N5   C18  C19  C20   180.00   0.0  0
 V88  CONST_09  C3   C18  C19  C20     0.00   0.0  0
 V88  CONST_10  C3   C2   C1   C20     0.00   0.0  0
 V88  CONST_11  C29  C30  C25  C26     0.00   0.0  0
 V88  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 V88  CONST_13  C25  C30  C29  C28     0.00   0.0  0
 V88  CONST_14  C25  C26  C27  C28     0.00   0.0  0
 V88  CONST_15  C18  C3   C2   C1      0.00   0.0  0
 V88  CONST_16  C18  C19  C20  C1      0.00   0.0  0
 V88  CONST_17  N2   C13  N5   C18     0.00   0.0  0
 V88  CONST_18  N2   C4   C3   C18     0.00   0.0  0
 V88  CONST_19  C2   C3   C18  C19     0.00   0.0  0
 V88  CONST_20  C2   C1   C20  C19     0.00   0.0  0
 V88  CONST_21  N2   C4   C3   C2    180.00   0.0  0
 V88  CONST_22  N5   C18  C3   C2    180.00   0.0  0
 V88  CONST_23  C30  C29  C28  C27     0.00   0.0  0
 V88  CONST_24  C30  C25  C26  C27     0.00   0.0  0
 V88  CONST_25  C4   N2   C13  N3    180.00   0.0  0
 V88  CONST_26  C18  N5   C13  N3    180.00   0.0  0
 V88  CONST_27  N    C4   N2   C13   180.00   0.0  0
 V88  CONST_28  C18  C3   C4   N     180.00   0.0  0
 V88  CONST_29  C2   C3   C4   N       0.00   0.0  0
 V88  CONST_30  C3   C2   C1   O     180.00   0.0  0
 V88  CONST_31  C19  C20  C1   O     180.00   0.0  0
 V88  CONST_32  O1   C20  C19  C18   180.00   0.0  0
 V88  CONST_33  O1   C20  C1   C2    180.00   0.0  0
 V88  CONST_34  N2   C4   N    C5      0.00   0.0  0
 V88  CONST_35  C3   C4   N    C5    180.00   0.0  0
 V88  CONST_36  H3   C2   C3   C4      0.00   0.0  0
 V88  CONST_37  H3   C2   C1   C20   180.00   0.0  0
 V88  CONST_38  H41  C26  C25  C24     0.00   0.0  0
 V88  CONST_39  H43  C28  C27  C26   180.00   0.0  0
 V88  CONST_40  H41  C26  C27  C28   180.00   0.0  0
 V88  CONST_41  H32  C19  C20  C1    180.00   0.0  0
 V88  CONST_42  H3   C2   C3   C18   180.00   0.0  0
 V88  CONST_43  H44  C29  C30  C25   180.00   0.0  0
 V88  CONST_44  H42  C27  C26  C25   180.00   0.0  0
 V88  CONST_45  H44  C29  C28  C27   180.00   0.0  0
 V88  CONST_46  H42  C27  C28  C29   180.00   0.0  0
 V88  CONST_47  H32  C19  C18  C3    180.00   0.0  0
 V88  CONST_48  H43  C28  C29  C30   180.00   0.0  0
 V88  CONST_49  H41  C26  C25  C30   180.00   0.0  0
 V88  CONST_50  H44  C29  C30  C31     0.00   0.0  0
 V88  CONST_51  H32  C19  C18  N5      0.00   0.0  0
 V88  CONST_53  N5   C13  N3   C14   180.00   0.0  0
 V88  CONST_54  H4   N    C4   C3      0.00   0.0  0
 V88  CONST_55  H21  N3   C13  N2    180.00   0.0  0
 V88  CONST_56  H4   N    C4   N2    180.00   0.0  0
 V88  CONST_57  H21  N3   C13  N5      0.00   0.0  0
 V88  Var_01    C5   C6   C7   N1     25.83  30.0  1
 V88  Var_02    C5   C12  C11  N1     30.59  30.0  1
 V88  Var_03    C11  N1   C7   C6     40.34  30.0  1
 V88  Var_04    C12  C11  N1   C7    -71.68  30.0  1
 V88  Var_05    C30  C31  N6   C24   -30.41  30.0  1
 V88  Var_06    N6   C24  C25  C26   162.29  30.0  1
 V88  Var_07    N6   C31  C30  C25    18.12  30.0  1
 V88  Var_08    C31  N6   C24  C25    30.62  30.0  1
 V88  Var_09    N6   C31  C30  C29  -162.52  30.0  1
 V88  Var_10    N6   C24  C25  C30   -18.65  30.0  1
 V88  Var_11    C8   N1   C7   C6    173.22  30.0  1
 V88  Var_12    C12  C11  N1   C8    156.89  30.0  1
 V88  Var_13    C30  C31  N6   C23  -160.25  30.0  1
 V88  Var_14    C25  C24  N6   C23   160.99  30.0  1
 V88  Var_15    H6   C6   C7   N1    148.20  30.0  1
 V88  Var_16    H7   C6   C7   N1    -94.63  30.0  1
 V88  Var_17    H20  C12  C11  N1    -90.83  30.0  1
 V88  Var_18    H19  C12  C11  N1    151.32  30.0  1
 V88  Var_19    H8   C7   C6   C5    -93.66  30.0  1
 V88  Var_20    H9   C7   C6   C5    150.23  30.0  1
 V88  Var_21    H18  C11  C12  C5    -92.94  30.0  1
 V88  Var_22    H17  C11  C12  C5    151.08  30.0  1
 V88  Var_23    H18  C11  N1   C7     50.64  30.0  1
 V88  Var_24    H17  C11  N1   C7    168.24  30.0  1
 V88  Var_25    H46  C31  N6   C24  -151.82  30.0  1
 V88  Var_26    H45  C31  N6   C24    87.67  30.0  1
 V88  Var_27    H40  C24  C25  C26    42.21  30.0  1
 V88  Var_28    H39  C24  C25  C26   -77.50  30.0  1
 V88  Var_29    H8   C7   N1   C11   160.80  30.0  1
 V88  Var_30    H9   C7   N1   C11   -81.77  30.0  1
 V88  Var_31    H46  C31  C30  C25   138.44  30.0  1
 V88  Var_32    H45  C31  C30  C25  -101.83  30.0  1
 V88  Var_33    H46  C31  C30  C29   -42.20  30.0  1
 V88  Var_34    H45  C31  C30  C29    77.53  30.0  1
 V88  Var_35    H40  C24  C25  C30  -138.73  30.0  1
 V88  Var_36    H39  C24  C25  C30   101.56  30.0  1
 V88  Var_37    H40  C24  N6   C31   152.39  30.0  1
 V88  Var_38    H39  C24  N6   C31   -87.36  30.0  1
 V88  Var_39    C9   C8   N1   C7    155.55  30.0  2
 V88  Var_40    C10  C8   N1   C7    -78.25  30.0  2
 V88  Var_41    C11  N1   C8   C10    52.13  30.0  3
 V88  Var_42    C    O    C1   C20  -176.08  30.0  2
 V88  Var_43    C19  C20  O1   C21   -10.93  30.0  3
 V88  Var_44    C1   C20  O1   C21   168.84  30.0  3
 V88  Var_45    C31  N6   C23  C22   -64.13  30.0  1
 V88  Var_46    C24  N6   C23  C22   169.34  30.0  1
 V88  Var_47    C2   C1   O    C       3.46  30.0  1
 V88  Var_48    C9   C8   N1   C11   -74.07  30.0  2
 V88  Var_49    H10  C8   N1   C7     40.03  30.0  2
 V88  Var_50    H8   C7   N1   C8    -66.33  30.0  1
 V88  Var_51    H9   C7   N1   C8     51.11  30.0  1
 V88  Var_52    H18  C11  N1   C8    -80.79  30.0  1
 V88  Var_53    H17  C11  N1   C8     36.81  30.0  1
 V88  Var_54    H37  C23  N6   C24    48.78  30.0  3
 V88  Var_55    H38  C23  N6   C24   -67.55  30.0  3
 V88  Var_56    H10  C8   N1   C11   170.41  30.0  2
 V88  Var_57    H46  C31  N6   C23    78.35  30.0  1
 V88  Var_58    H45  C31  N6   C23   -42.17  30.0  1
 V88  Var_59    H40  C24  N6   C23   -77.24  30.0  1
 V88  Var_60    H39  C24  N6   C23    43.01  30.0  1
 V88  Var_61    H37  C23  N6   C31   175.31  30.0  3
 V88  Var_62    H38  C23  N6   C31    58.98  30.0  3
 V88  Var_63    C15  C14  N3   C13    74.06  30.0  2
 V88  Var_64    C22  C21  O1   C20  -169.05  30.0  3
 V88  Var_65    N6   C23  C22  C21   -64.37  30.0  3
 V88  Var_66    H13  C9   C8   N1    -54.75  30.0  3
 V88  Var_67    H11  C9   C8   N1     66.00  30.0  3
 V88  Var_68    H12  C9   C8   N1   -174.61  30.0  3
 V88  Var_69    H14  C10  C8   N1     52.63  30.0  3
 V88  Var_70    H16  C10  C8   N1    172.35  30.0  3
 V88  Var_71    H15  C10  C8   N1    -68.35  30.0  3
 V88  Var_72    H22  C14  N3   C13   -47.60  30.0  2
 V88  Var_73    H23  C14  N3   C13  -162.66  30.0  2
 V88  Var_74    H34  C21  O1   C20   -47.92  30.0  3
 V88  Var_75    H33  C21  O1   C20    70.13  30.0  3
 V88  Var_76    H2   C    O    C1    177.25  30.0  3
 V88  Var_77    H    C    O    C1    -63.82  30.0  3
 V88  Var_78    H1   C    O    C1     58.54  30.0  3
 V88  Var_79    H35  C22  C23  N6    177.01  30.0  3
 V88  Var_80    H36  C22  C23  N6     61.96  30.0  3
 V88  Var_81    N4   C15  C14  N3     55.96  30.0  2
 V88  Var_82    C14  C15  N4   C17    70.85  30.0  3
 V88  Var_83    C16  N4   C15  C14  -164.19  30.0  2
 V88  Var_84    O1   C21  C22  C23    74.83  30.0  1
 V88  Var_85    H25  C15  C14  N3    -63.71  30.0  2
 V88  Var_86    H24  C15  C14  N3   -178.92  30.0  2
 V88  Var_87    H13  C9   C8   C10   177.00  30.0  3
 V88  Var_88    H11  C9   C8   C10   -62.25  30.0  3
 V88  Var_89    H12  C9   C8   C10    57.15  30.0  3
 V88  Var_90    H26  C16  N4   C15    57.40  30.0  3
 V88  Var_91    H28  C16  N4   C15   176.07  30.0  3
 V88  Var_92    H27  C16  N4   C15   -63.40  30.0  3
 V88  Var_93    H30  C17  N4   C15   -59.92  30.0  3
 V88  Var_94    H29  C17  N4   C15    61.24  30.0  3
 V88  Var_95    H31  C17  N4   C15  -178.42  30.0  3
 V88  Var_96    H21  N3   C14  C15   -78.09  30.0  3
 V88  Var_97    H26  C16  N4   C17  -176.68  30.0  3
 V88  Var_98    H28  C16  N4   C17   -58.01  30.0  3
 V88  Var_99    H27  C16  N4   C17    62.51  30.0  3
 V88  Var_100   H25  C15  N4   C17  -169.48  30.0  3
 V88  Var_101   H24  C15  N4   C17   -52.35  30.0  3
 V88  Var_102   H37  C23  C22  C21    55.98  30.0  3
 V88  Var_103   H38  C23  C22  C21   170.83  30.0  3
 V88  Var_104   H30  C17  N4   C16   174.78  30.0  3
 V88  Var_105   H29  C17  N4   C16   -64.07  30.0  3
 V88  Var_106   H31  C17  N4   C16    56.28  30.0  3
 V88  Var_107   H25  C15  N4   C16   -44.52  30.0  3
 V88  Var_108   H24  C15  N4   C16    72.62  30.0  3
 V88  Var_109   H34  C21  C22  C23   -46.34  30.0  1
 V88  Var_110   H33  C21  C22  C23  -164.51  30.0  1
 V88  Var_111   H14  C10  C8   C9    178.83  30.0  3
 V88  Var_112   H16  C10  C8   C9    -61.46  30.0  3
 V88  Var_113   H15  C10  C8   C9     57.84  30.0  3
 V88  Var_114   H22  C14  C15  N4    178.14  30.0  3
 V88  Var_115   H23  C14  C15  N4    -65.36  30.0  3
 V88  Var_116   H35  C22  C21  O1   -166.28  30.0  3
 V88  Var_117   H36  C22  C21  O1    -52.19  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
 V88  chir_01  C5  C6  N  C12  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
 V88  plan-1  C24  0.020
 V88  plan-1  C26  0.020
 V88  plan-1  C28  0.020
 V88  plan-1  C25  0.020
 V88  plan-1  C27  0.020
 V88  plan-1  C29  0.020
 V88  plan-1  C30  0.020
 V88  plan-1  C31  0.020
 V88  plan-1  H41  0.020
 V88  plan-1  H43  0.020
 V88  plan-1  H42  0.020
 V88  plan-1  H44  0.020
 V88  plan-2  N3   0.020
 V88  plan-2  C4   0.020
 V88  plan-2  C13  0.020
 V88  plan-2  C20  0.020
 V88  plan-2  N    0.020
 V88  plan-2  C1   0.020
 V88  plan-2  C18  0.020
 V88  plan-2  C19  0.020
 V88  plan-2  C2   0.020
 V88  plan-2  C3   0.020
 V88  plan-2  N2   0.020
 V88  plan-2  N5   0.020
 V88  plan-2  O1   0.020
 V88  plan-2  H32  0.020
 V88  plan-2  H3   0.020
 V88  plan-2  O    0.020
 V88  plan-3  N3   0.020
 V88  plan-3  C13  0.020
 V88  plan-3  C14  0.020
 V88  plan-3  H21  0.020
 V88  plan-4  C4   0.020
 V88  plan-4  C5   0.020
 V88  plan-4  N    0.020
 V88  plan-4  H4   0.020

