# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 24 01:35:28 2021
#   Inital geometry file: a 172 line input string
#   Ligand name: 2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)c1c(N)nn2cccnc12)C3=Cc4cccc(C#Cc5cnn(C)c5)c4C(=O)N3c6ccccc6
#
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
 V7Y  V7Y  2-amino-N-[(1S)-1-{8-[(1-methyl-1H-pyrazol-4-yl)ethynyl]-1-oxo-2-phenyl-1,2-dihydroisoquinolin-3-yl}ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide  ligand  64  40  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V7Y
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
 V7Y  C1   C  CH3   0  -0.506  -16.0446  22.6688  -13.9935
 V7Y  C3   C  CR15  0   0.002  -17.4671  20.8811  -14.9900
 V7Y  C4   C  CR5   0  -0.326  -18.0706  19.7364  -14.4917
 V7Y  C5   C  CR15  0  -0.088  -17.6997  19.7277  -13.1285
 V7Y  C7   C  CSP   0   0.098  -18.8650  18.8103  -15.1940
 V7Y  C8   C  CSP   0   0.147  -19.5471  18.0474  -15.8367
 V7Y  C11  C  CR16  0  -0.225  -21.4582  14.9104  -16.2099
 V7Y  C12  C  CR16  0  -0.340  -21.9417  14.9886  -17.4951
 V7Y  C15  C  CR6   0   0.421  -21.8799  17.2840  -20.3872
 V7Y  C17  C  CR6   0   0.243  -20.7739  19.4470  -20.6836
 V7Y  C18  C  CR16  0  -0.250  -21.5341  20.6010  -20.5758
 V7Y  C19  C  CR16  0  -0.267  -21.2144  21.7062  -21.3523
 V7Y  C21  C  CR16  0  -0.264  -19.3781  20.4950  -22.3254
 V7Y  C23  C  CR6   0   0.494  -20.5393  18.2969  -18.6095
 V7Y  C30  C  C     0   0.564  -21.4488  15.5172  -22.8628
 V7Y  C32  C  CR5   0  -0.434  -21.6615  14.2320  -23.5082
 V7Y  C33  C  CR56  0   0.651  -22.8609  13.5738  -23.7664
 V7Y  C35  C  CR16  0  -0.019  -25.0528  13.0315  -23.8843
 V7Y  C36  C  CR16  0  -0.413  -24.7627  11.8291  -24.5473
 V7Y  C37  C  CR16  0   0.088  -23.4529  11.5314  -24.8092
 V7Y  C40  C  CR5   0   0.498  -20.6698  13.3673  -24.0441
 V7Y  N2   N  NR5   0  -0.258  -16.8169  21.4490  -13.9700
 V7Y  N6   N  N     0  -0.271  -16.9477  20.7652  -12.8335
 V7Y  C9   C  CR6   0  -0.065  -20.3537  17.0519  -16.4516
 V7Y  C10  C  CR16  0  -0.356  -20.6696  15.9328  -15.6875
 V7Y  C13  C  CR66  0   0.275  -21.6464  16.1054  -18.2923
 V7Y  C14  C  CR16  0  -0.487  -22.1492  16.2081  -19.6237
 V7Y  N16  N  NR6   0  -0.685  -21.1005  18.3058  -19.8816
 V7Y  C20  C  CR16  0  -0.242  -20.1380  21.6540  -22.2277
 V7Y  C22  C  CR16  0  -0.237  -19.6926  19.3879  -21.5506
 V7Y  C25  C  CR66  0  -0.141  -20.8501  17.1406  -17.7746
 V7Y  C26  C  CH1   0  -0.158  -22.4745  17.4380  -21.7762
 V7Y  C28  C  CH3   0  -0.671  -23.8660  18.0581  -21.6944
 V7Y  N29  N  NH1   0  -0.692  -22.5577  16.1657  -22.4465
 V7Y  O31  O  O     0  -0.501  -20.3236  15.9916  -22.7081
 V7Y  N34  N  N     0  -0.469  -24.1298  13.8853  -23.5011
 V7Y  N38  N  N     0  -0.351  -22.5189  12.4074  -24.4165
 V7Y  N39  N  N     0  -0.354  -21.1945  12.2746  -24.5915
 V7Y  N41  N  NH2   0  -0.844  -19.3342  13.5459  -23.9980
 V7Y  H3   H  HCH3  0   0.266  -15.0297  22.4751  -13.6537
 V7Y  H4   H  HCH3  0   0.262  -16.0120  23.0454  -15.0114
 V7Y  H2   H  HCH3  0   0.265  -16.5024  23.4182  -13.3512
 V7Y  H5   H  HCR5  0   0.298  -17.4655  21.3011  -15.9826
 V7Y  H6   H  HCR5  0   0.265  -17.9633  19.0007  -12.3755
 V7Y  H8   H  HCR6  0   0.270  -21.6889  14.0512  -15.5940
 V7Y  H9   H  HCR6  0   0.262  -22.5528  14.1937  -17.9030
 V7Y  H11  H  HCR6  0   0.269  -22.3692  20.6361  -19.8878
 V7Y  H12  H  HCR6  0   0.265  -21.8070  22.6076  -21.2708
 V7Y  H14  H  HCR6  0   0.265  -18.5393  20.4509  -23.0072
 V7Y  H20  H  HCR6  0   0.285  -26.0803  13.2935  -23.6650
 V7Y  H21  H  HCR6  0   0.299  -25.5469  11.1506  -24.8446
 V7Y  H22  H  HCR6  0   0.329  -23.1118  10.6376  -25.3107
 V7Y  H7   H  HCR6  0   0.262  -20.2951  15.8596  -14.6756
 V7Y  H10  H  HCR6  0   0.259  -22.7558  15.4070  -20.0228
 V7Y  H13  H  HCR6  0   0.263  -19.8909  22.5155  -22.8341
 V7Y  H15  H  HCR6  0   0.267  -19.1121  18.4778  -21.6250
 V7Y  H1   H  HCH1  0   0.286  -21.8405  18.0980  -22.3691
 V7Y  H18  H  HCH3  0   0.253  -23.8281  19.0239  -21.1941
 V7Y  H16  H  HCH3  0   0.255  -24.2690  18.2154  -22.6951
 V7Y  H17  H  HCH3  0   0.241  -24.5494  17.4168  -21.1363
 V7Y  H19  H  HNH1  0   0.410  -23.4628  15.7339  -22.5815
 V7Y  H24  H  HNH2  0   0.391  -18.7695  13.0159  -24.6404
 V7Y  H23  H  HNH2  0   0.398  -19.0070  14.4723  -23.7821
 V7Y  O24  O  O     0  -0.449  -19.8308  19.2239  -18.2559

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
 V7Y  C37  N38  aromatic  1.339  0.020  1.339
 V7Y  C37  C36  aromatic  1.369  0.020  1.369
 V7Y  N39  N38  aromatic  1.343  0.020  1.343
 V7Y  N39  C40  aromatic  1.330  0.020  1.330
 V7Y  N38  C33  aromatic  1.378  0.020  1.378
 V7Y  C36  C35  aromatic  1.403  0.020  1.403
 V7Y  N41  C40  single    1.348  0.020  1.348
 V7Y  C40  C32  aromatic  1.421  0.020  1.421
 V7Y  C33  C32  aromatic  1.392  0.020  1.392
 V7Y  C33  N34  aromatic  1.333  0.020  1.333
 V7Y  C35  N34  aromatic  1.314  0.020  1.314
 V7Y  C32  C30  single    1.454  0.020  1.454
 V7Y  C30  O31  double    1.231  0.020  1.231
 V7Y  C30  N29  single    1.350  0.020  1.350
 V7Y  N29  C26  single    1.440  0.020  1.440
 V7Y  C21  C20  aromatic  1.389  0.020  1.389
 V7Y  C21  C22  aromatic  1.387  0.020  1.387
 V7Y  C20  C19  aromatic  1.388  0.020  1.388
 V7Y  C26  C28  single    1.526  0.020  1.526
 V7Y  C26  C15  single    1.519  0.020  1.519
 V7Y  C22  C17  aromatic  1.387  0.020  1.387
 V7Y  C19  C18  aromatic  1.388  0.020  1.388
 V7Y  C17  C18  aromatic  1.386  0.020  1.386
 V7Y  C17  N16  single    1.433  0.020  1.433
 V7Y  C15  N16  single    1.381  0.020  1.381
 V7Y  C15  C14  double    1.346  0.020  1.346
 V7Y  N16  C23  single    1.390  0.020  1.390
 V7Y  C14  C13  single    1.427  0.020  1.427
 V7Y  C23  O24  double    1.219  0.020  1.219
 V7Y  C23  C25  single    1.460  0.020  1.460
 V7Y  C13  C25  aromatic  1.405  0.020  1.405
 V7Y  C13  C12  aromatic  1.404  0.020  1.404
 V7Y  C25  C9   aromatic  1.416  0.020  1.416
 V7Y  C12  C11  aromatic  1.375  0.020  1.375
 V7Y  C9   C8   single    1.421  0.020  1.421
 V7Y  C9   C10  aromatic  1.391  0.020  1.391
 V7Y  C11  C10  aromatic  1.393  0.020  1.393
 V7Y  C8   C7   triple    1.208  0.020  1.208
 V7Y  C7   C4   single    1.408  0.020  1.408
 V7Y  C3   C4   aromatic  1.387  0.020  1.387
 V7Y  C3   N2   aromatic  1.336  0.020  1.336
 V7Y  C4   C5   aromatic  1.413  0.020  1.413
 V7Y  N2   C1   single    1.444  0.020  1.444
 V7Y  N2   N6   aromatic  1.333  0.020  1.333
 V7Y  C5   N6   aromatic  1.315  0.020  1.315
 V7Y  C1   H3   single    0.970  0.020  1.090
 V7Y  C1   H4   single    0.970  0.020  1.090
 V7Y  C1   H2   single    0.970  0.020  1.090
 V7Y  C3   H5   single    0.930  0.020  1.080
 V7Y  C5   H6   single    0.930  0.020  1.080
 V7Y  C11  H8   single    0.930  0.020  1.080
 V7Y  C12  H9   single    0.930  0.020  1.080
 V7Y  C18  H11  single    0.930  0.020  1.080
 V7Y  C19  H12  single    0.930  0.020  1.080
 V7Y  C21  H14  single    0.930  0.020  1.080
 V7Y  C35  H20  single    0.930  0.020  1.080
 V7Y  C36  H21  single    0.930  0.020  1.080
 V7Y  C37  H22  single    0.930  0.020  1.080
 V7Y  C10  H7   single    0.930  0.020  1.080
 V7Y  C14  H10  single    0.930  0.020  1.080
 V7Y  C20  H13  single    0.930  0.020  1.080
 V7Y  C22  H15  single    0.930  0.020  1.080
 V7Y  C26  H1   single    0.970  0.020  1.090
 V7Y  C28  H18  single    0.970  0.020  1.090
 V7Y  C28  H16  single    0.970  0.020  1.090
 V7Y  C28  H17  single    0.970  0.020  1.090
 V7Y  N29  H19  single    0.860  0.020  1.020
 V7Y  N41  H24  single    0.890  0.020  1.040
 V7Y  N41  H23  single    0.890  0.020  1.040

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
 V7Y  H2   C1   H4   109.10  3.000
 V7Y  H2   C1   H3   109.32  3.000
 V7Y  H4   C1   H3   109.06  3.000
 V7Y  H2   C1   N2   110.31  3.000
 V7Y  H4   C1   N2   108.92  3.000
 V7Y  H3   C1   N2   110.09  3.000
 V7Y  H5   C3   N2   122.46  3.000
 V7Y  H5   C3   C4   130.79  3.000
 V7Y  N2   C3   C4   106.75  3.000
 V7Y  C7   C4   C5   128.72  3.000
 V7Y  C5   C4   C3   103.74  3.000
 V7Y  C7   C4   C3   127.54  3.000
 V7Y  H6   C5   N6   120.97  3.000
 V7Y  H6   C5   C4   127.82  3.000
 V7Y  N6   C5   C4   111.21  3.000
 V7Y  C8   C7   C4   180.00  3.000
 V7Y  C9   C8   C7   180.00  3.000
 V7Y  H8   C11  C10  119.35  3.000
 V7Y  H8   C11  C12  120.13  3.000
 V7Y  C10  C11  C12  120.52  3.000
 V7Y  H9   C12  C13  119.28  3.000
 V7Y  H9   C12  C11  120.59  3.000
 V7Y  C13  C12  C11  120.13  3.000
 V7Y  C26  C15  N16  118.74  3.000
 V7Y  N16  C15  C14  119.77  3.000
 V7Y  C26  C15  C14  121.42  3.000
 V7Y  C22  C17  N16  119.58  3.000
 V7Y  N16  C17  C18  119.64  3.000
 V7Y  C22  C17  C18  120.77  3.000
 V7Y  H11  C18  C19  120.49  3.000
 V7Y  H11  C18  C17  119.97  3.000
 V7Y  C19  C18  C17  119.54  3.000
 V7Y  H12  C19  C20  120.23  3.000
 V7Y  H12  C19  C18  119.68  3.000
 V7Y  C20  C19  C18  120.09  3.000
 V7Y  H14  C21  C22  119.68  3.000
 V7Y  H14  C21  C20  120.16  3.000
 V7Y  C22  C21  C20  120.16  3.000
 V7Y  C25  C23  O24  124.07  3.000
 V7Y  C25  C23  N16  116.26  3.000
 V7Y  O24  C23  N16  119.67  3.000
 V7Y  O31  C30  N29  121.79  3.000
 V7Y  N29  C30  C32  116.18  3.000
 V7Y  O31  C30  C32  122.02  3.000
 V7Y  C40  C32  C33  104.10  3.000
 V7Y  C33  C32  C30  128.78  3.000
 V7Y  C40  C32  C30  127.11  3.000
 V7Y  N38  C33  N34  121.85  3.000
 V7Y  N34  C33  C32  132.26  3.000
 V7Y  N38  C33  C32  105.89  3.000
 V7Y  H20  C35  N34  116.75  3.000
 V7Y  H20  C35  C36  119.94  3.000
 V7Y  N34  C35  C36  123.31  3.000
 V7Y  H21  C36  C37  120.41  3.000
 V7Y  H21  C36  C35  121.25  3.000
 V7Y  C37  C36  C35  118.33  3.000
 V7Y  H22  C37  N38  117.20  3.000
 V7Y  H22  C37  C36  124.83  3.000
 V7Y  N38  C37  C36  117.97  3.000
 V7Y  N41  C40  N39  120.91  3.000
 V7Y  N41  C40  C32  126.73  3.000
 V7Y  N39  C40  C32  112.33  3.000
 V7Y  N6   N2   C3   112.66  3.000
 V7Y  N6   N2   C1   119.98  3.000
 V7Y  C3   N2   C1   127.36  3.000
 V7Y  N2   N6   C5   105.64  3.000
 V7Y  C25  C9   C10  118.94  3.000
 V7Y  C10  C9   C8   117.04  3.000
 V7Y  C25  C9   C8   124.01  3.000
 V7Y  H7   C10  C9   119.32  3.000
 V7Y  H7   C10  C11  119.82  3.000
 V7Y  C9   C10  C11  120.86  3.000
 V7Y  C25  C13  C14  119.37  3.000
 V7Y  C25  C13  C12  119.75  3.000
 V7Y  C14  C13  C12  120.87  3.000
 V7Y  H10  C14  C13  119.26  3.000
 V7Y  H10  C14  C15  119.67  3.000
 V7Y  C13  C14  C15  121.07  3.000
 V7Y  C23  N16  C17  115.17  3.000
 V7Y  C23  N16  C15  123.92  3.000
 V7Y  C17  N16  C15  120.87  3.000
 V7Y  H13  C20  C21  119.99  3.000
 V7Y  H13  C20  C19  120.02  3.000
 V7Y  C21  C20  C19  119.98  3.000
 V7Y  H15  C22  C21  120.74  3.000
 V7Y  H15  C22  C17  119.80  3.000
 V7Y  C21  C22  C17  119.45  3.000
 V7Y  C13  C25  C9   119.79  3.000
 V7Y  C9   C25  C23  120.63  3.000
 V7Y  C13  C25  C23  119.58  3.000
 V7Y  H1   C26  N29  108.37  3.000
 V7Y  H1   C26  C28  108.27  3.000
 V7Y  N29  C26  C28  109.35  3.000
 V7Y  H1   C26  C15  109.33  3.000
 V7Y  C28  C26  C15  110.44  3.000
 V7Y  N29  C26  C15  111.02  3.000
 V7Y  H17  C28  H16  108.84  3.000
 V7Y  H17  C28  H18  107.96  3.000
 V7Y  H16  C28  H18  107.87  3.000
 V7Y  H17  C28  C26  111.09  3.000
 V7Y  H16  C28  C26  110.28  3.000
 V7Y  H18  C28  C26  110.70  3.000
 V7Y  H19  N29  C26  119.38  3.000
 V7Y  H19  N29  C30  119.24  3.000
 V7Y  C26  N29  C30  121.35  3.000
 V7Y  C35  N34  C33  117.29  3.000
 V7Y  N39  N38  C37  125.80  3.000
 V7Y  N39  N38  C33  112.95  3.000
 V7Y  C37  N38  C33  121.24  3.000
 V7Y  N38  N39  C40  104.73  3.000
 V7Y  H23  N41  H24  116.07  3.000
 V7Y  H23  N41  C40  116.85  3.000
 V7Y  H24  N41  C40  117.67  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
 V7Y  CONST_01  N6   C5   C4   C3      0.00   0.0  0
 V7Y  CONST_02  C5   N6   N2   C3      0.00   0.0  0
 V7Y  CONST_03  N6   N2   C3   C4      0.00   0.0  0
 V7Y  CONST_04  N2   N6   C5   C4      0.00   0.0  0
 V7Y  CONST_05  N2   C3   C4   C5      0.00   0.0  0
 V7Y  CONST_06  C25  C13  C12  C11     0.00   0.0  0
 V7Y  CONST_07  C25  C9   C10  C11     0.00   0.0  0
 V7Y  CONST_08  C9   C25  C13  C12     0.00   0.0  0
 V7Y  CONST_09  C9   C10  C11  C12     0.00   0.0  0
 V7Y  CONST_10  C20  C21  C22  C17     0.00   0.0  0
 V7Y  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 V7Y  CONST_12  C21  C20  C19  C18     0.00   0.0  0
 V7Y  CONST_13  C21  C22  C17  C18     0.00   0.0  0
 V7Y  CONST_14  C22  C21  C20  C19     0.00   0.0  0
 V7Y  CONST_15  C22  C17  C18  C19     0.00   0.0  0
 V7Y  CONST_16  N38  N39  C40  C32     0.00   0.0  0
 V7Y  CONST_17  C37  N38  C33  C32   180.00   0.0  0
 V7Y  CONST_18  N39  N38  C33  C32     0.00   0.0  0
 V7Y  CONST_19  C35  N34  C33  C32   180.00   0.0  0
 V7Y  CONST_20  C36  C37  N38  C33     0.00   0.0  0
 V7Y  CONST_21  C40  N39  N38  C33     0.00   0.0  0
 V7Y  CONST_22  N39  C40  C32  C33     0.00   0.0  0
 V7Y  CONST_23  C36  C35  N34  C33     0.00   0.0  0
 V7Y  CONST_24  N38  C37  C36  C35     0.00   0.0  0
 V7Y  CONST_25  N38  C33  N34  C35     0.00   0.0  0
 V7Y  CONST_26  N39  N38  C37  C36   180.00   0.0  0
 V7Y  CONST_27  C40  N39  N38  C37   180.00   0.0  0
 V7Y  CONST_28  N34  C33  N38  C37     0.00   0.0  0
 V7Y  CONST_29  N34  C35  C36  C37     0.00   0.0  0
 V7Y  CONST_30  N38  C33  C32  C40     0.00   0.0  0
 V7Y  CONST_31  N34  C33  C32  C40   180.00   0.0  0
 V7Y  CONST_32  C13  C25  C9   C10     0.00   0.0  0
 V7Y  CONST_33  C13  C12  C11  C10     0.00   0.0  0
 V7Y  CONST_34  N39  N38  C33  N34   180.00   0.0  0
 V7Y  CONST_35  N16  C17  C18  C19   180.00   0.0  0
 V7Y  CONST_36  N16  C17  C22  C21   180.00   0.0  0
 V7Y  CONST_37  C25  C23  N16  C15     0.00   0.0  0
 V7Y  CONST_38  C25  C23  N16  C17   180.00   0.0  0
 V7Y  CONST_39  C4   C3   N2   C1    180.00   0.0  0
 V7Y  CONST_40  C5   N6   N2   C1    180.00   0.0  0
 V7Y  CONST_41  N2   C3   C4   C7    180.00   0.0  0
 V7Y  CONST_42  N6   C5   C4   C7    180.00   0.0  0
 V7Y  CONST_43  C23  C25  C9   C8      0.00   0.0  0
 V7Y  CONST_44  C13  C25  C9   C8    180.00   0.0  0
 V7Y  CONST_45  C11  C10  C9   C8    180.00   0.0  0
 V7Y  CONST_46  N39  C40  C32  C30   180.00   0.0  0
 V7Y  CONST_47  N38  C33  C32  C30   180.00   0.0  0
 V7Y  CONST_48  N34  C33  C32  C30     0.00   0.0  0
 V7Y  CONST_49  N41  C40  C32  C33   180.00   0.0  0
 V7Y  CONST_50  N41  C40  N39  N38   180.00   0.0  0
 V7Y  CONST_51  O24  C23  N16  C15   180.00   0.0  0
 V7Y  CONST_52  O24  C23  N16  C17     0.00   0.0  0
 V7Y  CONST_53  H6   C5   C4   C3    180.00   0.0  0
 V7Y  CONST_54  H5   C3   C4   C5    180.00   0.0  0
 V7Y  CONST_55  H7   C10  C11  C12   180.00   0.0  0
 V7Y  CONST_56  H14  C21  C22  C17   180.00   0.0  0
 V7Y  CONST_57  H12  C19  C18  C17   180.00   0.0  0
 V7Y  CONST_58  H13  C20  C19  C18   180.00   0.0  0
 V7Y  CONST_59  H15  C22  C17  C18   180.00   0.0  0
 V7Y  CONST_60  H22  C37  N38  C33   180.00   0.0  0
 V7Y  CONST_61  H20  C35  N34  C33   180.00   0.0  0
 V7Y  CONST_62  H8   C11  C10  C9    180.00   0.0  0
 V7Y  CONST_63  H9   C12  C11  C10   180.00   0.0  0
 V7Y  CONST_64  H11  C18  C17  N16     0.00   0.0  0
 V7Y  CONST_65  H21  C36  C35  N34   180.00   0.0  0
 V7Y  CONST_68  C26  N29  C30  C32   180.00   0.0  0
 V7Y  CONST_69  H19  N29  C30  C32     0.00   0.0  0
 V7Y  CONST_70  O31  C30  N29  C26     0.00   0.0  0
 V7Y  Var_01    C22  C17  N16  C15   -84.33  30.0  2
 V7Y  Var_02    O31  C30  C32  C33  -179.31  30.0  2
 V7Y  Var_03    H3   C1   N2   C3   -123.16  30.0  2

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
 V7Y  chir_01  C26  N29  C28  C15  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
 V7Y  plan-1  C1   0.020
 V7Y  plan-1  C3   0.020
 V7Y  plan-1  C4   0.020
 V7Y  plan-1  C5   0.020
 V7Y  plan-1  C7   0.020
 V7Y  plan-1  C8   0.020
 V7Y  plan-1  N2   0.020
 V7Y  plan-1  N6   0.020
 V7Y  plan-1  H5   0.020
 V7Y  plan-1  H6   0.020
 V7Y  plan-2  C17  0.020
 V7Y  plan-2  C18  0.020
 V7Y  plan-2  C19  0.020
 V7Y  plan-2  C21  0.020
 V7Y  plan-2  N16  0.020
 V7Y  plan-2  C20  0.020
 V7Y  plan-2  C22  0.020
 V7Y  plan-2  H11  0.020
 V7Y  plan-2  H12  0.020
 V7Y  plan-2  H14  0.020
 V7Y  plan-2  H13  0.020
 V7Y  plan-2  H15  0.020
 V7Y  plan-3  C30  0.020
 V7Y  plan-3  C32  0.020
 V7Y  plan-3  C33  0.020
 V7Y  plan-3  C35  0.020
 V7Y  plan-3  C36  0.020
 V7Y  plan-3  C37  0.020
 V7Y  plan-3  C40  0.020
 V7Y  plan-3  N34  0.020
 V7Y  plan-3  N38  0.020
 V7Y  plan-3  N39  0.020
 V7Y  plan-3  N41  0.020
 V7Y  plan-3  H20  0.020
 V7Y  plan-3  H21  0.020
 V7Y  plan-3  H22  0.020
 V7Y  plan-4  C7   0.020
 V7Y  plan-4  C8   0.020
 V7Y  plan-4  C11  0.020
 V7Y  plan-4  C12  0.020
 V7Y  plan-4  C15  0.020
 V7Y  plan-4  C17  0.020
 V7Y  plan-4  C23  0.020
 V7Y  plan-4  C9   0.020
 V7Y  plan-4  C10  0.020
 V7Y  plan-4  C13  0.020
 V7Y  plan-4  C14  0.020
 V7Y  plan-4  N16  0.020
 V7Y  plan-4  C25  0.020
 V7Y  plan-4  C26  0.020
 V7Y  plan-4  H8   0.020
 V7Y  plan-4  H9   0.020
 V7Y  plan-4  H7   0.020
 V7Y  plan-4  H10  0.020
 V7Y  plan-4  O24  0.020
 V7Y  plan-5  C30  0.020
 V7Y  plan-5  C32  0.020
 V7Y  plan-5  C26  0.020
 V7Y  plan-5  N29  0.020
 V7Y  plan-5  O31  0.020
 V7Y  plan-5  H19  0.020
 V7Y  plan-6  C40  0.020
 V7Y  plan-6  N41  0.020
 V7Y  plan-6  H24  0.020
 V7Y  plan-6  H23  0.020

