# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 24 23:20:45 2020
#   Inital geometry file: a 208 line input string
#   Ligand name: 6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2
#
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
 2V3  2V3  6-cyclopropyl-2-[3-(5-{[5-(4-ethylpiperazin-1-yl)pyridin-2-yl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-(hydroxymethyl)phenyl]-8-fluoroisoquinolin-1(2H)-one  ligand  83  46  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2V3
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
 2V3  C1   C  CR6   0   0.105   -1.8278  -1.1767   0.5015
 2V3  C2   C  CR16  0  -0.206   -0.6315  -1.1052  -0.1463
 2V3  C3   C  CR6   0  -0.107    0.1356  -2.2665  -0.4082
 2V3  C4   C  CR16  0   0.013   -0.3943  -3.4616  -0.0370
 2V3  C5   C  CR6   0   0.556   -2.3529  -2.4560   0.9477
 2V3  N6   N  NR6   0  -0.506   -1.5892  -3.5554   0.5969
 2V3  N7   N  NH1   0  -0.743   -2.5415  -0.0277   0.8305
 2V3  C8   C  CR6   0   0.025    1.4324  -2.2142  -1.1205
 2V3  C9   C  CR16  0  -0.278    1.5270  -2.8083  -2.3784
 2V3  C10  C  CR16  0  -0.260    2.7192  -2.8049  -3.0829
 2V3  C11  C  CR16  0  -0.257    3.8370  -2.1971  -2.5354
 2V3  C12  C  CR6   0   0.290    3.7466  -1.6095  -1.2852
 2V3  C13  C  CR6   0   0.041    2.5567  -1.5963  -0.5586
 2V3  N14  N  NR6   0  -0.643    4.9281  -1.0319  -0.7221
 2V3  C15  C  CR16  0   0.053    5.7443  -1.8233   0.0459
 2V3  C16  C  CR16  0  -0.461    6.8851  -1.3578   0.5787
 2V3  C17  C  CR6   0   0.568    5.1953   0.2957  -1.0160
 2V3  C18  C  CR66  0  -0.387    6.4359   0.8156  -0.4441
 2V3  C19  C  CR66  0   0.282    7.2701   0.0006   0.3496
 2V3  C20  C  CR16  0  -0.433    8.4506   0.5195   0.8939
 2V3  C21  C  CR6   0   0.277    8.8346   1.8286   0.6707
 2V3  C22  C  CR16  0  -0.545    8.0115   2.6444  -0.1206
 2V3  C23  C  CR6   0   0.593    6.8544   2.1377  -0.6509
 2V3  O24  O  O     0  -0.461    4.4130   0.9319  -1.7028
 2V3  C25  C  CH2   0  -0.253    2.5492  -1.0276   0.8341
 2V3  O26  O  OH1   0  -0.657    3.1244  -1.9937   1.6889
 2V3  C27  C  CH3   0  -0.520   -2.0903  -4.8629   0.9999
 2V3  O28  O  O     0  -0.493   -3.3908  -2.5961   1.5847
 2V3  C29  C  CR6   0   0.453   -3.8797   0.1747   0.5930
 2V3  C30  C  CH1   0  -0.381   10.0899   2.3366   1.2601
 2V3  F31  F  F     0  -0.293    6.1122   2.9601  -1.3949
 2V3  C32  C  CH2   0  -0.473   10.9647   3.3019   0.5007
 2V3  C33  C  CH2   0  -0.474   10.2172   3.7724   1.6977
 2V3  C34  C  CR16  0  -0.353   -4.5927  -0.5744  -0.3555
 2V3  C35  C  CR16  0  -0.216   -5.9256  -0.3005  -0.5418
 2V3  C36  C  CR6   0   0.250   -6.5527   0.7295   0.1765
 2V3  C37  C  CR16  0  -0.159   -5.7390   1.4314   1.0579
 2V3  N38  N  N     0  -0.455   -4.4533   1.1537   1.2720
 2V3  N39  N  NT    0  -0.515   -7.9203   0.9852   0.0075
 2V3  C40  C  CH2   0  -0.308   -8.3475   1.2725  -1.3550
 2V3  C41  C  CH2   0  -0.284   -9.8586   1.2234  -1.4568
 2V3  N42  N  NT    0  -0.418  -10.4694   2.1560  -0.5308
 2V3  C43  C  CH2   0  -0.286  -10.0517   1.8378   0.8200
 2V3  C44  C  CH2   0  -0.312   -8.5409   1.8910   0.9516
 2V3  C45  C  CH2   0  -0.268  -11.9140   2.1816  -0.6816
 2V3  C46  C  CH3   0  -0.680  -12.5780   3.3357   0.0506
 2V3  H1   H  HCR6  0   0.283   -0.2643  -0.1377  -0.4686
 2V3  H2   H  HCR6  0   0.305    0.1200  -4.3952  -0.2163
 2V3  H3   H  HNH1  0   0.390   -2.0756   0.6861   1.3681
 2V3  H4   H  HCR6  0   0.260    0.6505  -3.2754  -2.8089
 2V3  H5   H  HCR6  0   0.268    2.7776  -3.2718  -4.0568
 2V3  H6   H  HCR6  0   0.268    4.7777  -2.1853  -3.0708
 2V3  H7   H  HCR6  0   0.308    5.4110  -2.8402   0.1837
 2V3  H8   H  HCR6  0   0.272    7.5041  -2.0077   1.1795
 2V3  H9   H  HCR6  0   0.258    9.0699  -0.1264   1.5042
 2V3  H10  H  HCR6  0   0.275    8.2665   3.6770  -0.3248
 2V3  H11  H  HCH2  0   0.222    3.1109  -0.0882   0.8521
 2V3  H12  H  HCH2  0   0.226    1.5301  -0.7824   1.1447
 2V3  H13  H  HOH1  0   0.460    3.3250  -1.5652   2.5268
 2V3  H14  H  HCH3  0   0.263   -3.0749  -5.0403   0.5733
 2V3  H15  H  HCH3  0   0.259   -1.4080  -5.6266   0.6404
 2V3  H16  H  HCH3  0   0.262   -2.1590  -4.9323   2.0836
 2V3  H17  H  HCH1  0   0.269   10.6123   1.6102   1.8716
 2V3  H18  H  HCH2  0   0.268   12.0348   3.1627   0.5805
 2V3  H19  H  HCH2  0   0.259   10.6284   3.6213  -0.4780
 2V3  H20  H  HCH2  0   0.259    9.3623   4.4210   1.5510
 2V3  H21  H  HCH2  0   0.268   10.7670   3.9615   2.6103
 2V3  H22  H  HCR6  0   0.269   -4.1113  -1.3461  -0.9407
 2V3  H23  H  HCR6  0   0.269   -6.4897  -0.8925  -1.2519
 2V3  H24  H  HCR6  0   0.262   -6.1322   2.2598   1.6358
 2V3  H25  H  HCH2  0   0.210   -7.9897   2.2619  -1.6788
 2V3  H26  H  HCH2  0   0.251   -7.9290   0.5357  -2.0399
 2V3  H27  H  HCH2  0   0.239  -10.1499   1.4882  -2.4759
 2V3  H28  H  HCH2  0   0.192  -10.1970   0.1871  -1.2807
 2V3  H30  H  HCH2  0   0.243  -10.4748   2.5586   1.5212
 2V3  H31  H  HCH2  0   0.192  -10.4067   0.8386   1.1281
 2V3  H32  H  HCH2  0   0.248   -8.2715   1.5952   1.9670
 2V3  H33  H  HCH2  0   0.207   -8.2030   2.9303   0.8117
 2V3  H34  H  HCH2  0   0.227  -12.1291   2.2788  -1.7489
 2V3  H35  H  HCH2  0   0.189  -12.3695   1.2288  -0.3609
 2V3  H36  H  HCH3  0   0.227  -12.4762   3.2617   1.1334
 2V3  H37  H  HCH3  0   0.223  -12.1548   4.2900  -0.2642
 2V3  H38  H  HCH3  0   0.233  -13.6452   3.3502  -0.1713

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
 2V3  C46  C45  single    1.520  0.020  1.520
 2V3  C45  N42  single    1.453  0.020  1.453
 2V3  C40  C41  single    1.515  0.020  1.515
 2V3  C40  N39  single    1.457  0.020  1.457
 2V3  C41  N42  single    1.449  0.020  1.449
 2V3  N42  C43  single    1.449  0.020  1.449
 2V3  N39  C44  single    1.448  0.020  1.448
 2V3  N39  C36  single    1.402  0.020  1.402
 2V3  C35  C36  aromatic  1.404  0.020  1.404
 2V3  C35  C34  aromatic  1.373  0.020  1.373
 2V3  C44  C43  single    1.517  0.020  1.517
 2V3  C36  C37  aromatic  1.390  0.020  1.390
 2V3  C34  C29  aromatic  1.403  0.020  1.403
 2V3  C37  N38  aromatic  1.333  0.020  1.333
 2V3  C29  N38  aromatic  1.322  0.020  1.322
 2V3  C29  N7   single    1.374  0.020  1.374
 2V3  N7   C1   single    1.392  0.020  1.392
 2V3  C1   C5   single    1.453  0.020  1.453
 2V3  C1   C2   double    1.362  0.020  1.362
 2V3  O28  C5   double    1.226  0.020  1.226
 2V3  C5   N6   single    1.384  0.020  1.384
 2V3  C2   C3   single    1.416  0.020  1.416
 2V3  N6   C27  single    1.457  0.020  1.457
 2V3  N6   C4   single    1.356  0.020  1.356
 2V3  C3   C4   double    1.359  0.020  1.359
 2V3  C3   C8   single    1.480  0.020  1.480
 2V3  C9   C8   aromatic  1.394  0.020  1.394
 2V3  C9   C10  aromatic  1.385  0.020  1.385
 2V3  C8   C13  aromatic  1.401  0.020  1.401
 2V3  C10  C11  aromatic  1.385  0.020  1.385
 2V3  C13  C25  single    1.504  0.020  1.504
 2V3  C13  C12  aromatic  1.394  0.020  1.394
 2V3  C25  O26  single    1.412  0.020  1.412
 2V3  C11  C12  aromatic  1.384  0.020  1.384
 2V3  C12  N14  single    1.431  0.020  1.431
 2V3  C15  N14  single    1.372  0.020  1.372
 2V3  C15  C16  double    1.342  0.020  1.342
 2V3  N14  C17  single    1.386  0.020  1.386
 2V3  C16  C19  single    1.430  0.020  1.430
 2V3  C17  O24  double    1.220  0.020  1.220
 2V3  C17  C18  single    1.462  0.020  1.462
 2V3  C19  C18  aromatic  1.411  0.020  1.411
 2V3  C19  C20  aromatic  1.400  0.020  1.400
 2V3  C18  C23  aromatic  1.402  0.020  1.402
 2V3  C20  C21  aromatic  1.382  0.020  1.382
 2V3  C23  F31  single    1.334  0.020  1.334
 2V3  C23  C22  aromatic  1.370  0.020  1.370
 2V3  C21  C22  aromatic  1.403  0.020  1.403
 2V3  C21  C30  single    1.477  0.020  1.477
 2V3  C30  C32  single    1.508  0.020  1.508
 2V3  C30  C33  single    1.506  0.020  1.506
 2V3  C32  C33  single    1.488  0.020  1.488
 2V3  C2   H1   single    0.930  0.020  1.080
 2V3  C4   H2   single    0.930  0.020  1.080
 2V3  N7   H3   single    0.860  0.020  1.020
 2V3  C9   H4   single    0.930  0.020  1.080
 2V3  C10  H5   single    0.930  0.020  1.080
 2V3  C11  H6   single    0.930  0.020  1.080
 2V3  C15  H7   single    0.930  0.020  1.080
 2V3  C16  H8   single    0.930  0.020  1.080
 2V3  C20  H9   single    0.930  0.020  1.080
 2V3  C22  H10  single    0.930  0.020  1.080
 2V3  C25  H11  single    0.970  0.020  1.090
 2V3  C25  H12  single    0.970  0.020  1.090
 2V3  O26  H13  single    0.850  0.020  0.980
 2V3  C27  H14  single    0.970  0.020  1.090
 2V3  C27  H15  single    0.970  0.020  1.090
 2V3  C27  H16  single    0.970  0.020  1.090
 2V3  C30  H17  single    0.970  0.020  1.090
 2V3  C32  H18  single    0.970  0.020  1.090
 2V3  C32  H19  single    0.970  0.020  1.090
 2V3  C33  H20  single    0.970  0.020  1.090
 2V3  C33  H21  single    0.970  0.020  1.090
 2V3  C34  H22  single    0.930  0.020  1.080
 2V3  C35  H23  single    0.930  0.020  1.080
 2V3  C37  H24  single    0.930  0.020  1.080
 2V3  C40  H25  single    0.970  0.020  1.090
 2V3  C40  H26  single    0.970  0.020  1.090
 2V3  C41  H27  single    0.970  0.020  1.090
 2V3  C41  H28  single    0.970  0.020  1.090
 2V3  C43  H30  single    0.970  0.020  1.090
 2V3  C43  H31  single    0.970  0.020  1.090
 2V3  C44  H32  single    0.970  0.020  1.090
 2V3  C44  H33  single    0.970  0.020  1.090
 2V3  C45  H34  single    0.970  0.020  1.090
 2V3  C45  H35  single    0.970  0.020  1.090
 2V3  C46  H36  single    0.970  0.020  1.090
 2V3  C46  H37  single    0.970  0.020  1.090
 2V3  C46  H38  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
 2V3  N7   C1   C5   117.96  3.000
 2V3  C5   C1   C2   120.64  3.000
 2V3  N7   C1   C2   121.28  3.000
 2V3  H1   C2   C3   119.57  3.000
 2V3  H1   C2   C1   119.06  3.000
 2V3  C3   C2   C1   121.37  3.000
 2V3  C8   C3   C4   120.27  3.000
 2V3  C8   C3   C2   122.31  3.000
 2V3  C4   C3   C2   117.35  3.000
 2V3  H2   C4   N6   115.92  3.000
 2V3  H2   C4   C3   121.92  3.000
 2V3  N6   C4   C3   122.15  3.000
 2V3  O28  C5   N6   120.54  3.000
 2V3  N6   C5   C1   114.97  3.000
 2V3  O28  C5   C1   124.48  3.000
 2V3  C27  N6   C5   116.94  3.000
 2V3  C27  N6   C4   119.64  3.000
 2V3  C5   N6   C4   123.36  3.000
 2V3  H3   N7   C29  115.98  3.000
 2V3  H3   N7   C1   118.27  3.000
 2V3  C29  N7   C1   125.45  3.000
 2V3  C13  C8   C9   119.70  3.000
 2V3  C13  C8   C3   121.72  3.000
 2V3  C9   C8   C3   118.58  3.000
 2V3  H4   C9   C10  119.73  3.000
 2V3  H4   C9   C8   119.18  3.000
 2V3  C10  C9   C8   121.09  3.000
 2V3  H5   C10  C11  120.12  3.000
 2V3  H5   C10  C9   120.23  3.000
 2V3  C11  C10  C9   119.65  3.000
 2V3  H6   C11  C12  119.92  3.000
 2V3  H6   C11  C10  120.70  3.000
 2V3  C12  C11  C10  119.38  3.000
 2V3  N14  C12  C13  119.73  3.000
 2V3  N14  C12  C11  118.22  3.000
 2V3  C13  C12  C11  122.03  3.000
 2V3  C25  C13  C12  119.36  3.000
 2V3  C12  C13  C8   118.16  3.000
 2V3  C25  C13  C8   122.29  3.000
 2V3  C17  N14  C15  123.82  3.000
 2V3  C17  N14  C12  117.55  3.000
 2V3  C15  N14  C12  118.61  3.000
 2V3  H7   C15  C16  122.59  3.000
 2V3  H7   C15  N14  115.55  3.000
 2V3  C16  C15  N14  121.85  3.000
 2V3  H8   C16  C19  120.42  3.000
 2V3  H8   C16  C15  119.95  3.000
 2V3  C19  C16  C15  119.64  3.000
 2V3  O24  C17  C18  125.38  3.000
 2V3  C18  C17  N14  114.93  3.000
 2V3  O24  C17  N14  119.69  3.000
 2V3  C23  C18  C19  116.82  3.000
 2V3  C23  C18  C17  122.08  3.000
 2V3  C19  C18  C17  121.10  3.000
 2V3  C20  C19  C18  120.23  3.000
 2V3  C20  C19  C16  121.12  3.000
 2V3  C18  C19  C16  118.66  3.000
 2V3  H9   C20  C21  119.79  3.000
 2V3  H9   C20  C19  118.71  3.000
 2V3  C21  C20  C19  121.50  3.000
 2V3  C30  C21  C22  121.58  3.000
 2V3  C30  C21  C20  119.83  3.000
 2V3  C22  C21  C20  118.60  3.000
 2V3  H10  C22  C23  118.59  3.000
 2V3  H10  C22  C21  121.50  3.000
 2V3  C23  C22  C21  119.91  3.000
 2V3  F31  C23  C22  117.23  3.000
 2V3  C22  C23  C18  122.94  3.000
 2V3  F31  C23  C18  119.83  3.000
 2V3  H12  C25  H11  106.33  3.000
 2V3  H12  C25  O26  111.17  3.000
 2V3  H11  C25  O26  111.59  3.000
 2V3  H12  C25  C13  110.64  3.000
 2V3  H11  C25  C13  109.70  3.000
 2V3  O26  C25  C13  107.44  3.000
 2V3  H13  O26  C25  107.90  3.000
 2V3  H16  C27  H15  108.95  3.000
 2V3  H16  C27  H14  108.85  3.000
 2V3  H15  C27  H14  108.93  3.000
 2V3  H16  C27  N6   110.76  3.000
 2V3  H15  C27  N6   108.88  3.000
 2V3  H14  C27  N6   110.44  3.000
 2V3  N38  C29  C34  121.46  3.000
 2V3  N38  C29  N7   116.28  3.000
 2V3  C34  C29  N7   122.21  3.000
 2V3  H17  C30  C33  115.73  3.000
 2V3  H17  C30  C32  115.69  3.000
 2V3  C33  C30  C32   59.14  3.000
 2V3  H17  C30  C21  113.85  3.000
 2V3  C33  C30  C21  121.04  3.000
 2V3  C32  C30  C21  120.82  3.000
 2V3  H19  C32  H18  114.31  3.000
 2V3  H19  C32  C33  118.54  3.000
 2V3  H18  C32  C33  118.57  3.000
 2V3  H19  C32  C30  117.63  3.000
 2V3  H18  C32  C30  117.02  3.000
 2V3  C33  C32  C30   60.38  3.000
 2V3  H21  C33  H20  114.24  3.000
 2V3  H21  C33  C32  118.60  3.000
 2V3  H20  C33  C32  118.50  3.000
 2V3  H21  C33  C30  117.03  3.000
 2V3  H20  C33  C30  117.69  3.000
 2V3  C32  C33  C30   60.48  3.000
 2V3  H22  C34  C35  120.05  3.000
 2V3  H22  C34  C29  121.36  3.000
 2V3  C35  C34  C29  118.58  3.000
 2V3  H23  C35  C36  120.26  3.000
 2V3  H23  C35  C34  119.04  3.000
 2V3  C36  C35  C34  120.69  3.000
 2V3  N39  C36  C37  123.75  3.000
 2V3  C37  C36  C35  115.70  3.000
 2V3  N39  C36  C35  120.54  3.000
 2V3  H24  C37  N38  115.06  3.000
 2V3  H24  C37  C36  120.78  3.000
 2V3  N38  C37  C36  124.16  3.000
 2V3  C37  N38  C29  119.36  3.000
 2V3  C44  N39  C40  111.15  3.000
 2V3  C44  N39  C36  116.98  3.000
 2V3  C40  N39  C36  115.78  3.000
 2V3  H26  C40  H25  107.34  3.000
 2V3  H26  C40  C41  108.60  3.000
 2V3  H25  C40  C41  109.48  3.000
 2V3  H26  C40  N39  110.00  3.000
 2V3  H25  C40  N39  110.92  3.000
 2V3  C41  C40  N39  110.42  3.000
 2V3  H28  C41  H27  107.13  3.000
 2V3  H28  C41  N42  111.89  3.000
 2V3  H27  C41  N42  109.13  3.000
 2V3  H28  C41  C40  108.98  3.000
 2V3  H27  C41  C40  108.71  3.000
 2V3  N42  C41  C40  110.89  3.000
 2V3  C45  N42  C43  112.78  3.000
 2V3  C43  N42  C41  109.43  3.000
 2V3  C45  N42  C41  111.35  3.000
 2V3  H31  C43  H30  107.09  3.000
 2V3  H31  C43  C44  109.13  3.000
 2V3  H30  C43  C44  107.89  3.000
 2V3  H31  C43  N42  111.47  3.000
 2V3  H30  C43  N42  110.00  3.000
 2V3  C44  C43  N42  111.10  3.000
 2V3  H33  C44  H32  107.34  3.000
 2V3  H33  C44  C43  109.11  3.000
 2V3  H32  C44  C43  108.47  3.000
 2V3  H33  C44  N39  112.08  3.000
 2V3  H32  C44  N39  109.35  3.000
 2V3  C43  C44  N39  110.38  3.000
 2V3  H35  C45  H34  106.22  3.000
 2V3  H35  C45  C46  109.59  3.000
 2V3  H34  C45  C46  108.48  3.000
 2V3  H35  C45  N42  111.41  3.000
 2V3  H34  C45  N42  107.37  3.000
 2V3  C46  C45  N42  113.45  3.000
 2V3  H38  C46  H37  108.03  3.000
 2V3  H38  C46  H36  107.13  3.000
 2V3  H37  C46  H36  108.05  3.000
 2V3  H38  C46  C45  109.87  3.000
 2V3  H37  C46  C45  110.85  3.000
 2V3  H36  C46  C45  112.73  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
 2V3  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 2V3  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 2V3  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 2V3  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 2V3  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 2V3  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 2V3  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 2V3  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 2V3  CONST_09  C22  C23  C18  C19     0.00   0.0  0
 2V3  CONST_10  C22  C21  C20  C19     0.00   0.0  0
 2V3  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 2V3  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 2V3  CONST_13  C36  C35  C34  C29     0.00   0.0  0
 2V3  CONST_14  C36  C37  N38  C29     0.00   0.0  0
 2V3  CONST_15  C37  C36  C35  C34     0.00   0.0  0
 2V3  CONST_16  C37  N38  C29  C34     0.00   0.0  0
 2V3  CONST_17  N38  C37  C36  C35     0.00   0.0  0
 2V3  CONST_18  N38  C29  C34  C35     0.00   0.0  0
 2V3  CONST_19  C10  C9   C8   C3    180.00   0.0  0
 2V3  CONST_20  C12  C13  C8   C3    180.00   0.0  0
 2V3  CONST_21  N14  C12  C13  C8    180.00   0.0  0
 2V3  CONST_22  N14  C12  C11  C10   180.00   0.0  0
 2V3  CONST_23  C30  C21  C20  C19   180.00   0.0  0
 2V3  CONST_24  C30  C21  C22  C23   180.00   0.0  0
 2V3  CONST_25  N39  C36  C35  C34   180.00   0.0  0
 2V3  CONST_26  N39  C36  C37  N38   180.00   0.0  0
 2V3  CONST_27  C4   N6   C5   C1      0.00   0.0  0
 2V3  CONST_28  C18  C17  N14  C12   180.00   0.0  0
 2V3  CONST_29  C18  C17  N14  C15     0.00   0.0  0
 2V3  CONST_30  C25  C13  C8   C3      0.00   0.0  0
 2V3  CONST_31  C35  C34  C29  N7    180.00   0.0  0
 2V3  CONST_32  C37  N38  C29  N7    180.00   0.0  0
 2V3  CONST_33  C25  C13  C8   C9    180.00   0.0  0
 2V3  CONST_34  C25  C13  C12  C11   180.00   0.0  0
 2V3  CONST_35  C25  C13  C12  N14     0.00   0.0  0
 2V3  CONST_36  F31  C23  C18  C17     0.00   0.0  0
 2V3  CONST_37  F31  C23  C18  C19   180.00   0.0  0
 2V3  CONST_38  F31  C23  C22  C21   180.00   0.0  0
 2V3  CONST_43  C27  N6   C5   C1    180.00   0.0  0
 2V3  CONST_44  O28  C5   N6   C4    180.00   0.0  0
 2V3  CONST_45  O24  C17  N14  C12     0.00   0.0  0
 2V3  CONST_46  O24  C17  N14  C15   180.00   0.0  0
 2V3  CONST_47  H4   C9   C8   C3      0.00   0.0  0
 2V3  CONST_48  H5   C10  C9   C8    180.00   0.0  0
 2V3  CONST_49  H6   C11  C10  C9    180.00   0.0  0
 2V3  CONST_50  H9   C20  C19  C16     0.00   0.0  0
 2V3  CONST_51  H10  C22  C23  C18   180.00   0.0  0
 2V3  CONST_52  H23  C35  C34  C29   180.00   0.0  0
 2V3  CONST_53  H24  C37  N38  C29   180.00   0.0  0
 2V3  CONST_54  H22  C34  C35  C36   180.00   0.0  0
 2V3  CONST_55  O28  C5   N6   C27     0.00   0.0  0
 2V3  CONST_56  H3   N7   C29  C34   180.00   0.0  0
 2V3  Var_01    C9   C8   C3   C2   -113.61  30.0  2
 2V3  Var_02    C15  N14  C12  C11   -89.66  30.0  2
 2V3  Var_03    C32  C30  C21  C20   142.85  30.0  2
 2V3  Var_04    C33  C32  C30  C21   110.06  30.0  1
 2V3  Var_05    C40  N39  C36  C35   -56.86  30.0  3
 2V3  Var_06    C41  C40  N39  C36   167.39  30.0  1
 2V3  Var_07    C43  C44  N39  C36  -168.15  30.0  1
 2V3  Var_08    N42  C41  C40  N39    57.41  30.0  1
 2V3  Var_09    N42  C43  C44  N39   -57.33  30.0  1
 2V3  Var_10    C43  N42  C41  C40   -58.41  30.0  1
 2V3  Var_11    C44  C43  N42  C41    58.36  30.0  1
 2V3  Var_12    O26  C25  C13  C8     97.68  30.0  2
 2V3  Var_13    C46  C45  N42  C41  -168.05  30.0  1
 2V3  Var_14    H14  C27  N6   C4   -123.80  30.0  3
 2V3  Var_15    H36  C46  C45  N42   -65.50  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
 2V3  chir_01  C30  C21  C32  C33  both

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
 2V3  plan-1  C1   0.020
 2V3  plan-1  C2   0.020
 2V3  plan-1  C3   0.020
 2V3  plan-1  C4   0.020
 2V3  plan-1  C5   0.020
 2V3  plan-1  N6   0.020
 2V3  plan-1  N7   0.020
 2V3  plan-1  C8   0.020
 2V3  plan-1  C27  0.020
 2V3  plan-1  O28  0.020
 2V3  plan-1  H1   0.020
 2V3  plan-1  H2   0.020
 2V3  plan-2  C1   0.020
 2V3  plan-2  N7   0.020
 2V3  plan-2  C29  0.020
 2V3  plan-2  H3   0.020
 2V3  plan-3  C3   0.020
 2V3  plan-3  C8   0.020
 2V3  plan-3  C9   0.020
 2V3  plan-3  C10  0.020
 2V3  plan-3  C11  0.020
 2V3  plan-3  C12  0.020
 2V3  plan-3  C13  0.020
 2V3  plan-3  N14  0.020
 2V3  plan-3  C25  0.020
 2V3  plan-3  H4   0.020
 2V3  plan-3  H5   0.020
 2V3  plan-3  H6   0.020
 2V3  plan-4  N7   0.020
 2V3  plan-4  C29  0.020
 2V3  plan-4  C34  0.020
 2V3  plan-4  C35  0.020
 2V3  plan-4  C36  0.020
 2V3  plan-4  C37  0.020
 2V3  plan-4  N38  0.020
 2V3  plan-4  N39  0.020
 2V3  plan-4  H22  0.020
 2V3  plan-4  H23  0.020
 2V3  plan-4  H24  0.020
 2V3  plan-5  C12  0.020
 2V3  plan-5  N14  0.020
 2V3  plan-5  C15  0.020
 2V3  plan-5  C16  0.020
 2V3  plan-5  C17  0.020
 2V3  plan-5  C18  0.020
 2V3  plan-5  C19  0.020
 2V3  plan-5  C20  0.020
 2V3  plan-5  C21  0.020
 2V3  plan-5  C22  0.020
 2V3  plan-5  C23  0.020
 2V3  plan-5  O24  0.020
 2V3  plan-5  C30  0.020
 2V3  plan-5  F31  0.020
 2V3  plan-5  H7   0.020
 2V3  plan-5  H8   0.020
 2V3  plan-5  H9   0.020
 2V3  plan-5  H10  0.020

