# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 05:28:53 2022
#   Inital geometry file: a 152 line input string
#   Ligand name: 2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C=C(NC(C)(C)c2ncc(cn2)C3CC3)c4cc(Nc5ccnc(Cl)c5C#N)ccc14
#
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
 VGW  VGW  "2-chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile"
  ligand  59  35  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VGW
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
 VGW  C1   C   CR6   0   0.290  -25.6017   9.7987  16.5207
 VGW  C2   C   CR16  0  -0.367  -24.9292  10.9233  16.9496
 VGW  C3   C   CR66  0  -0.023  -23.9041  10.8483  17.8976
 VGW  C4   C   CR66  0   0.370  -23.5143   9.5827  18.3807
 VGW  C5   C   CR16  0  -0.335  -24.2159   8.4485  17.9414
 VGW  C6   C   CR6   0   0.536  -21.7222  10.5435  19.6895
 VGW  C7   C   CR16  0  -0.569  -22.1480  11.8320  19.2350
 VGW  C8   C   CR6   0   0.542  -23.1993  12.0295  18.3835
 VGW  C9   C   CT    0   0.008  -23.0903  14.5371  18.3719
 VGW  C10  C   CR6   0   0.381  -21.5888  14.6176  18.1114
 VGW  C11  C   CR16  0  -0.055  -19.8559  14.2393  16.7084
 VGW  C12  C   CR6   0  -0.030  -18.9579  14.8051  17.6056
 VGW  C13  C   CR16  0  -0.041  -19.5306  15.2850  18.7741
 VGW  C14  C   CH1   0  -0.307  -17.4985  14.8740  17.3501
 VGW  N2   N   N     0  -0.383  -21.1545  14.1477  16.9496
 VGW  C15  C   CH2   0  -0.475  -16.8110  16.2041  17.2659
 VGW  C16  C   CH2   0  -0.484  -16.9823  15.3705  16.0342
 VGW  C17  C   CH3   0  -0.634  -23.4597  14.8317  19.8266
 VGW  C18  C   CH3   0  -0.674  -23.7543  15.5846  17.4695
 VGW  C20  C   CR6   0   0.516  -26.6393   9.3797  14.3493
 VGW  C21  C   CR16  0  -0.385  -25.5405   8.6644  13.8383
 VGW  C22  C   CR16  0  -0.053  -25.6095   8.1454  12.5713
 VGW  N3   N   N     0  -0.403  -20.8293  15.1935  19.0298
 VGW  C23  C   CR6   0   0.145  -27.6798   8.9351  12.2155
 VGW  N5   N   N     0  -0.408  -26.6634   8.2686  11.7524
 VGW  C24  C   CR6   0  -0.086  -27.7522   9.5133  13.4851
 VGW  C25  C   CSP   0   0.030  -28.9074  10.2171  13.9059
 VGW  N6   N   NS    0  -0.229  -29.8315  10.7960  14.2816
 VGW  N4   N   NH1   0  -0.782  -26.6494   9.9215  15.5800
 VGW  O    O   O     0  -0.508  -20.7582  10.3901  20.4353
 VGW  N    N   NR6   0  -0.614  -22.4660   9.4506  19.2610
 VGW  C    C   CR16  0  -0.271  -25.2506   8.5551  17.0410
 VGW  H1   H   HCR6  0   0.264  -25.2191  11.8685  16.5094
 VGW  H2   H   HNH1  0   0.408  -24.4801  13.2892  17.4625
 VGW  H3   H   HCR6  0   0.295  -23.9614   7.4661  18.3084
 VGW  H4   H   HCR6  0   0.270  -21.5754  12.6553  19.6335
 VGW  H5   H   HCR6  0   0.270  -19.5068  13.8514  15.7561
 VGW  H6   H   HCR6  0   0.270  -18.9165  15.7631  19.5314
 VGW  H7   H   HCH1  0   0.284  -16.9270  14.0760  17.8143
 VGW  H8   H   HCH2  0   0.257  -15.8233  16.2904  17.6989
 VGW  H9   H   HCH2  0   0.252  -17.4215  17.0933  17.3624
 VGW  H10  H   HCH2  0   0.252  -17.7066  15.6992  15.2992
 VGW  H11  H   HCH2  0   0.257  -16.1127  14.8817  15.6156
 VGW  H12  H   HCH3  0   0.240  -23.0072  14.1317  20.5271
 VGW  H13  H   HCH3  0   0.238  -23.1539  15.8359  20.1127
 VGW  H14  H   HCH3  0   0.236  -24.5428  14.7644  19.9326
 VGW  H15  H   HCH3  0   0.249  -24.8373  15.5714  17.6072
 VGW  H16  H   HCH3  0   0.255  -23.3976  16.5814  17.7248
 VGW  H17  H   HCH3  0   0.250  -23.5349  15.3969  16.4186
 VGW  H18  H   HCH3  0   0.282  -21.2790   8.2281  20.4398
 VGW  H19  H   HCH3  0   0.253  -22.9387   7.6599  20.2568
 VGW  H20  H   HCH3  0   0.252  -21.7851   7.4857  18.9209
 VGW  H21  H   HCR6  0   0.302  -24.6420   8.5279  14.4218
 VGW  H22  H   HCR6  0   0.288  -24.7646   7.5965  12.1738
 VGW  H23  H   HNH1  0   0.421  -27.4144  10.5301  15.8339
 VGW  H24  H   HCR6  0   0.286  -25.7857   7.6651  16.7350
 VGW  N1   N   NH1   0  -0.705  -23.6024  13.2409  17.9497
 VGW  C19  C   CH3   0  -0.567  -22.1009   8.1296  19.7420
 VGW  CL   CL  CL    0  -0.065  -29.0403   9.1095  11.1651

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
 VGW  CL   C23  single    1.728  0.020  1.728
 VGW  N5   C23  aromatic  1.301  0.020  1.301
 VGW  N5   C22  aromatic  1.340  0.020  1.340
 VGW  C23  C24  aromatic  1.397  0.020  1.397
 VGW  C22  C21  aromatic  1.371  0.020  1.371
 VGW  C24  C25  single    1.417  0.020  1.417
 VGW  C24  C20  aromatic  1.415  0.020  1.415
 VGW  C25  N6   triple    1.153  0.020  1.153
 VGW  C21  C20  aromatic  1.407  0.020  1.407
 VGW  C20  N4   single    1.345  0.020  1.345
 VGW  C16  C15  single    1.497  0.020  1.497
 VGW  C16  C14  single    1.498  0.020  1.498
 VGW  N4   C1   single    1.413  0.020  1.413
 VGW  C15  C14  single    1.500  0.020  1.500
 VGW  C11  N2   aromatic  1.324  0.020  1.324
 VGW  C11  C12  aromatic  1.390  0.020  1.390
 VGW  C1   C    aromatic  1.393  0.020  1.393
 VGW  C1   C2   aromatic  1.379  0.020  1.379
 VGW  N2   C10  aromatic  1.326  0.020  1.326
 VGW  C14  C12  single    1.483  0.020  1.483
 VGW  C    C5   aromatic  1.376  0.020  1.376
 VGW  C2   C3   aromatic  1.398  0.020  1.398
 VGW  C12  C13  aromatic  1.387  0.020  1.387
 VGW  C18  C9   single    1.534  0.020  1.534
 VGW  C5   C4   aromatic  1.404  0.020  1.404
 VGW  C10  C9   single    1.526  0.020  1.526
 VGW  C10  N3   aromatic  1.324  0.020  1.324
 VGW  C3   C4   aromatic  1.410  0.020  1.410
 VGW  C3   C8   single    1.459  0.020  1.459
 VGW  N1   C9   single    1.456  0.020  1.456
 VGW  N1   C8   single    1.348  0.020  1.348
 VGW  C9   C17  single    1.529  0.020  1.529
 VGW  C13  N3   aromatic  1.327  0.020  1.327
 VGW  C4   N    single    1.375  0.020  1.375
 VGW  C8   C7   double    1.367  0.020  1.367
 VGW  N    C19  single    1.453  0.020  1.453
 VGW  N    C6   single    1.390  0.020  1.390
 VGW  C7   C6   single    1.431  0.020  1.431
 VGW  C6   O    double    1.228  0.020  1.228
 VGW  C2   H1   single    0.930  0.020  1.080
 VGW  N1   H2   single    0.860  0.020  1.020
 VGW  C5   H3   single    0.930  0.020  1.080
 VGW  C7   H4   single    0.930  0.020  1.080
 VGW  C11  H5   single    0.930  0.020  1.080
 VGW  C13  H6   single    0.930  0.020  1.080
 VGW  C14  H7   single    0.970  0.020  1.090
 VGW  C15  H8   single    0.970  0.020  1.090
 VGW  C15  H9   single    0.970  0.020  1.090
 VGW  C16  H10  single    0.970  0.020  1.090
 VGW  C16  H11  single    0.970  0.020  1.090
 VGW  C17  H12  single    0.970  0.020  1.090
 VGW  C17  H13  single    0.970  0.020  1.090
 VGW  C17  H14  single    0.970  0.020  1.090
 VGW  C18  H15  single    0.970  0.020  1.090
 VGW  C18  H16  single    0.970  0.020  1.090
 VGW  C18  H17  single    0.970  0.020  1.090
 VGW  C19  H18  single    0.970  0.020  1.090
 VGW  C19  H19  single    0.970  0.020  1.090
 VGW  C19  H20  single    0.970  0.020  1.090
 VGW  C21  H21  single    0.930  0.020  1.080
 VGW  C22  H22  single    0.930  0.020  1.080
 VGW  N4   H23  single    0.860  0.020  1.020
 VGW  C    H24  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
 VGW  C    C1   N4   120.87  3.000
 VGW  C    C1   C2   119.28  3.000
 VGW  N4   C1   C2   119.85  3.000
 VGW  H1   C2   C3   121.26  3.000
 VGW  H1   C2   C1   117.08  3.000
 VGW  C3   C2   C1   121.65  3.000
 VGW  C8   C3   C4   118.63  3.000
 VGW  C8   C3   C2   122.46  3.000
 VGW  C4   C3   C2   118.90  3.000
 VGW  N    C4   C5   120.23  3.000
 VGW  N    C4   C3   121.09  3.000
 VGW  C5   C4   C3   118.67  3.000
 VGW  H3   C5   C    118.07  3.000
 VGW  H3   C5   C4   120.74  3.000
 VGW  C    C5   C4   121.19  3.000
 VGW  N    C6   O    120.60  3.000
 VGW  O    C6   C7   122.60  3.000
 VGW  N    C6   C7   116.80  3.000
 VGW  H4   C7   C8   121.86  3.000
 VGW  H4   C7   C6   114.31  3.000
 VGW  C8   C7   C6   123.82  3.000
 VGW  C7   C8   N1   124.06  3.000
 VGW  C7   C8   C3   117.52  3.000
 VGW  N1   C8   C3   118.41  3.000
 VGW  C18  C9   C17  108.87  3.000
 VGW  C17  C9   C10  112.95  3.000
 VGW  C18  C9   C10  106.83  3.000
 VGW  C17  C9   N1   111.24  3.000
 VGW  C10  C9   N1   110.09  3.000
 VGW  C18  C9   N1   106.56  3.000
 VGW  N3   C10  N2   125.03  3.000
 VGW  N3   C10  C9   117.97  3.000
 VGW  N2   C10  C9   116.94  3.000
 VGW  H5   C11  N2   116.77  3.000
 VGW  H5   C11  C12  120.25  3.000
 VGW  N2   C11  C12  122.98  3.000
 VGW  C14  C12  C13  122.36  3.000
 VGW  C13  C12  C11  114.71  3.000
 VGW  C14  C12  C11  122.92  3.000
 VGW  H6   C13  N3   116.71  3.000
 VGW  H6   C13  C12  120.42  3.000
 VGW  N3   C13  C12  122.87  3.000
 VGW  H7   C14  C16  115.96  3.000
 VGW  H7   C14  C15  115.76  3.000
 VGW  C16  C14  C15   59.92  3.000
 VGW  H7   C14  C12  114.22  3.000
 VGW  C15  C14  C12  120.13  3.000
 VGW  C16  C14  C12  120.38  3.000
 VGW  C11  N2   C10  117.14  3.000
 VGW  H9   C15  H8   114.43  3.000
 VGW  H9   C15  C16  117.77  3.000
 VGW  H8   C15  C16  118.56  3.000
 VGW  H9   C15  C14  117.70  3.000
 VGW  H8   C15  C14  117.82  3.000
 VGW  C16  C15  C14   59.99  3.000
 VGW  H11  C16  H10  114.33  3.000
 VGW  H11  C16  C15  118.55  3.000
 VGW  H10  C16  C15  117.77  3.000
 VGW  H11  C16  C14  117.85  3.000
 VGW  H10  C16  C14  117.79  3.000
 VGW  C15  C16  C14   60.09  3.000
 VGW  H14  C17  H13  108.09  3.000
 VGW  H14  C17  H12  108.10  3.000
 VGW  H13  C17  H12  107.90  3.000
 VGW  H14  C17  C9   108.70  3.000
 VGW  H13  C17  C9   111.10  3.000
 VGW  H12  C17  C9   112.81  3.000
 VGW  H17  C18  H16  108.53  3.000
 VGW  H17  C18  H15  108.62  3.000
 VGW  H16  C18  H15  107.84  3.000
 VGW  H17  C18  C9   111.26  3.000
 VGW  H16  C18  C9   110.20  3.000
 VGW  H15  C18  C9   110.30  3.000
 VGW  N4   C20  C24  120.99  3.000
 VGW  N4   C20  C21  122.89  3.000
 VGW  C24  C20  C21  116.12  3.000
 VGW  H21  C21  C22  119.56  3.000
 VGW  H21  C21  C20  121.18  3.000
 VGW  C22  C21  C20  119.26  3.000
 VGW  H22  C22  N5   115.83  3.000
 VGW  H22  C22  C21  119.46  3.000
 VGW  N5   C22  C21  124.71  3.000
 VGW  C13  N3   C10  117.25  3.000
 VGW  C24  C23  N5   125.18  3.000
 VGW  C24  C23  CL   118.03  3.000
 VGW  N5   C23  CL   116.79  3.000
 VGW  C23  N5   C22  116.36  3.000
 VGW  C25  C24  C23  121.19  3.000
 VGW  C25  C24  C20  120.45  3.000
 VGW  C23  C24  C20  118.36  3.000
 VGW  N6   C25  C24  180.00  3.000
 VGW  H23  N4   C20  118.59  3.000
 VGW  H23  N4   C1   116.52  3.000
 VGW  C20  N4   C1   124.65  3.000
 VGW  C19  N    C6   118.60  3.000
 VGW  C6   N    C4   121.99  3.000
 VGW  C19  N    C4   119.40  3.000
 VGW  H24  C    C5   119.54  3.000
 VGW  H24  C    C1   120.25  3.000
 VGW  C5   C    C1   120.21  3.000
 VGW  H2   N1   C9   113.88  3.000
 VGW  H2   N1   C8   117.40  3.000
 VGW  C9   N1   C8   126.96  3.000
 VGW  H20  C19  H19  108.90  3.000
 VGW  H20  C19  H18  108.62  3.000
 VGW  H19  C19  H18  108.57  3.000
 VGW  H20  C19  N    111.14  3.000
 VGW  H19  C19  N    110.81  3.000
 VGW  H18  C19  N    108.75  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
 VGW  CONST_01  C4   C5   C    C1      0.00   0.0  0
 VGW  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 VGW  CONST_03  C5   C    C1   C2      0.00   0.0  0
 VGW  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 VGW  CONST_05  C    C1   C2   C3      0.00   0.0  0
 VGW  CONST_06  C    C5   C4   C3      0.00   0.0  0
 VGW  CONST_07  C12  C11  N2   C10     0.00   0.0  0
 VGW  CONST_08  C12  C13  N3   C10     0.00   0.0  0
 VGW  CONST_09  N3   C10  N2   C11     0.00   0.0  0
 VGW  CONST_10  N3   C13  C12  C11     0.00   0.0  0
 VGW  CONST_11  N2   C11  C12  C13     0.00   0.0  0
 VGW  CONST_12  N2   C10  N3   C13     0.00   0.0  0
 VGW  CONST_13  N5   C23  C24  C20     0.00   0.0  0
 VGW  CONST_14  N5   C22  C21  C20     0.00   0.0  0
 VGW  CONST_15  C23  N5   C22  C21     0.00   0.0  0
 VGW  CONST_16  C23  C24  C20  C21     0.00   0.0  0
 VGW  CONST_17  C24  C23  N5   C22     0.00   0.0  0
 VGW  CONST_18  C24  C20  C21  C22     0.00   0.0  0
 VGW  CONST_19  N2   C11  C12  C14   180.00   0.0  0
 VGW  CONST_20  N3   C13  C12  C14   180.00   0.0  0
 VGW  CONST_21  C7   C6   N    C4      0.00   0.0  0
 VGW  CONST_22  N4   C1   C2   C3    180.00   0.0  0
 VGW  CONST_23  N4   C1   C    C5    180.00   0.0  0
 VGW  CONST_24  C11  N2   C10  C9    180.00   0.0  0
 VGW  CONST_25  C13  N3   C10  C9    180.00   0.0  0
 VGW  CONST_26  CL   C23  C24  C20   180.00   0.0  0
 VGW  CONST_27  C25  C24  C20  C21   180.00   0.0  0
 VGW  CONST_28  CL   C23  N5   C22   180.00   0.0  0
 VGW  CONST_29  N4   C20  C21  C22   180.00   0.0  0
 VGW  CONST_30  N4   C20  C24  C23   180.00   0.0  0
 VGW  CONST_31  C25  C24  C23  N5    180.00   0.0  0
 VGW  CONST_32  O    C6   N    C4    180.00   0.0  0
 VGW  CONST_33  C19  N    C6   C7    180.00   0.0  0
 VGW  CONST_34  H3   C5   C    C1    180.00   0.0  0
 VGW  CONST_35  H24  C    C1   C2    180.00   0.0  0
 VGW  CONST_36  H3   C5   C4   C3    180.00   0.0  0
 VGW  CONST_37  H24  C    C5   C4    180.00   0.0  0
 VGW  CONST_38  H1   C2   C3   C4    180.00   0.0  0
 VGW  CONST_39  H1   C2   C3   C8      0.00   0.0  0
 VGW  CONST_40  H5   C11  N2   C10   180.00   0.0  0
 VGW  CONST_41  H6   C13  N3   C10   180.00   0.0  0
 VGW  CONST_42  H6   C13  C12  C11   180.00   0.0  0
 VGW  CONST_43  H5   C11  C12  C13   180.00   0.0  0
 VGW  CONST_44  H5   C11  C12  C14     0.00   0.0  0
 VGW  CONST_45  H6   C13  C12  C14     0.00   0.0  0
 VGW  CONST_46  H22  C22  C21  C20   180.00   0.0  0
 VGW  CONST_47  H22  C22  N5   C23   180.00   0.0  0
 VGW  CONST_48  H21  C21  C22  N5    180.00   0.0  0
 VGW  CONST_49  H21  C21  C20  C24   180.00   0.0  0
 VGW  CONST_50  H3   C5   C4   N       0.00   0.0  0
 VGW  CONST_51  H1   C2   C1   C     180.00   0.0  0
 VGW  CONST_52  O    C6   N    C19     0.00   0.0  0
 VGW  Var_01    C7   C8   C3   C2   -175.25  30.0  1
 VGW  Var_02    C6   N    C4   C3     -1.65  30.0  1
 VGW  Var_03    C6   C7   C8   C3     -1.17  30.0  1
 VGW  Var_04    C7   C8   C3   C4      3.26  30.0  1
 VGW  Var_05    C6   N    C4   C5    178.10  30.0  1
 VGW  Var_06    N    C6   C7   C8     -2.25  30.0  1
 VGW  Var_07    C16  C14  C12  C11    48.03  30.0  2
 VGW  Var_08    C15  C14  C12  C11   118.67  30.0  2
 VGW  Var_09    C15  C16  C14  C12   109.44  30.0  1
 VGW  Var_10    C16  C14  C12  C13  -132.99  30.0  2
 VGW  Var_11    C15  C14  C12  C13   -62.35  30.0  2
 VGW  Var_12    C24  C20  N4   C1    177.81  30.0  1
 VGW  Var_13    C21  C20  N4   C1     -2.69  30.0  1
 VGW  Var_14    C20  N4   C1   C2    117.25  30.0  2
 VGW  Var_15    N1   C8   C3   C2      3.48  30.0  1
 VGW  Var_16    C19  N    C4   C3    179.61  30.0  1
 VGW  Var_17    N1   C8   C3   C4   -178.01  30.0  1
 VGW  Var_18    C6   C7   C8   N1   -179.82  30.0  1
 VGW  Var_19    C19  N    C4   C5     -0.63  30.0  1
 VGW  Var_20    O    C6   C7   C8    178.59  30.0  1
 VGW  Var_21    C    C1   N4   C20   -63.83  30.0  2
 VGW  Var_22    H4   C7   C8   C3    179.75  30.0  1
 VGW  Var_23    H7   C14  C12  C11   -97.05  30.0  2
 VGW  Var_24    H10  C16  C14  C12     1.72  30.0  1
 VGW  Var_25    H11  C16  C14  C12  -141.91  30.0  1
 VGW  Var_26    H8   C15  C14  C12   141.53  30.0  1
 VGW  Var_27    H9   C15  C14  C12    -2.12  30.0  1
 VGW  Var_28    H7   C14  C12  C13    81.93  30.0  2
 VGW  Var_29    H8   C15  C16  C14   107.42  30.0  1
 VGW  Var_30    H9   C15  C16  C14  -107.61  30.0  1
 VGW  Var_31    H10  C16  C15  C14   107.76  30.0  1
 VGW  Var_32    H11  C16  C15  C14  -107.49  30.0  1
 VGW  Var_33    H7   C14  C16  C15  -106.06  30.0  1
 VGW  Var_34    H4   C7   C6   N     176.89  30.0  1
 VGW  Var_35    C9   N1   C8   C3    176.00  30.0  1
 VGW  Var_36    N2   C10  C9   N1     43.26  30.0  2
 VGW  Var_37    N3   C10  C9   N1   -139.33  30.0  2
 VGW  Var_38    C9   N1   C8   C7     -5.36  30.0  1
 VGW  Var_39    C10  C9   N1   C8     57.95  30.0  3
 VGW  Var_40    C18  C9   C10  N2    -72.06  30.0  2
 VGW  Var_41    C17  C9   C10  N2    168.27  30.0  2
 VGW  Var_42    N3   C10  C9   C17   -14.32  30.0  2
 VGW  Var_43    N3   C10  C9   C18   105.35  30.0  2
 VGW  Var_44    H23  N4   C1   C2    -57.02  30.0  2
 VGW  Var_45    H2   N1   C8   C3     12.11  30.0  1
 VGW  Var_46    H18  C19  N    C4   -178.48  30.0  3
 VGW  Var_47    H19  C19  N    C4    -59.23  30.0  3
 VGW  Var_48    H20  C19  N    C4     62.00  30.0  3
 VGW  Var_49    H4   C7   C8   N1      1.10  30.0  1
 VGW  Var_50    H18  C19  N    C6      2.73  30.0  3
 VGW  Var_51    H19  C19  N    C6    121.99  30.0  3
 VGW  Var_52    H20  C19  N    C6   -116.79  30.0  3
 VGW  Var_53    H2   N1   C8   C7   -169.25  30.0  1
 VGW  Var_54    H23  N4   C20  C21   171.47  30.0  2
 VGW  Var_55    H23  N4   C20  C24    -8.03  30.0  2
 VGW  Var_56    H4   C7   C6   O      -2.27  30.0  1
 VGW  Var_57    H23  N4   C1   C     121.90  30.0  2
 VGW  Var_58    C18  C9   N1   C8    173.43  30.0  3
 VGW  Var_59    C17  C9   N1   C8    -68.03  30.0  3
 VGW  Var_60    H15  C18  C9   C10   179.67  30.0  3
 VGW  Var_61    H16  C18  C9   C10   -61.36  30.0  3
 VGW  Var_62    H17  C18  C9   C10    59.06  30.0  3
 VGW  Var_63    H2   N1   C9   C10  -137.68  30.0  2
 VGW  Var_64    H12  C17  C9   C10   -60.63  30.0  3
 VGW  Var_65    H13  C17  C9   C10    60.68  30.0  3
 VGW  Var_66    H14  C17  C9   C10   179.50  30.0  3
 VGW  Var_67    H15  C18  C9   N1     62.01  30.0  3
 VGW  Var_68    H16  C18  C9   N1   -179.02  30.0  3
 VGW  Var_69    H17  C18  C9   N1    -58.60  30.0  3
 VGW  Var_70    H12  C17  C9   N1     63.75  30.0  3
 VGW  Var_71    H13  C17  C9   N1   -174.94  30.0  3
 VGW  Var_72    H14  C17  C9   N1    -56.12  30.0  3
 VGW  Var_73    H15  C18  C9   C17   -58.06  30.0  3
 VGW  Var_74    H16  C18  C9   C17    60.91  30.0  3
 VGW  Var_75    H17  C18  C9   C17  -178.67  30.0  3
 VGW  Var_76    H2   N1   C9   C17    96.34  30.0  2
 VGW  Var_77    H2   N1   C9   C18   -22.19  30.0  2
 VGW  Var_78    H12  C17  C9   C18  -179.12  30.0  3
 VGW  Var_79    H13  C17  C9   C18   -57.81  30.0  3
 VGW  Var_80    H14  C17  C9   C18    61.01  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
 VGW  chir_01  C14  C16  C15  C12  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
 VGW  plan-1  C9   0.020
 VGW  plan-1  C10  0.020
 VGW  plan-1  C11  0.020
 VGW  plan-1  C12  0.020
 VGW  plan-1  C13  0.020
 VGW  plan-1  C14  0.020
 VGW  plan-1  N2   0.020
 VGW  plan-1  N3   0.020
 VGW  plan-1  H5   0.020
 VGW  plan-1  H6   0.020
 VGW  plan-2  C1   0.020
 VGW  plan-2  C2   0.020
 VGW  plan-2  C3   0.020
 VGW  plan-2  C4   0.020
 VGW  plan-2  C5   0.020
 VGW  plan-2  C8   0.020
 VGW  plan-2  N4   0.020
 VGW  plan-2  N    0.020
 VGW  plan-2  C    0.020
 VGW  plan-2  H1   0.020
 VGW  plan-2  H3   0.020
 VGW  plan-2  H24  0.020
 VGW  plan-3  C20  0.020
 VGW  plan-3  C21  0.020
 VGW  plan-3  C22  0.020
 VGW  plan-3  C23  0.020
 VGW  plan-3  N5   0.020
 VGW  plan-3  C24  0.020
 VGW  plan-3  C25  0.020
 VGW  plan-3  N6   0.020
 VGW  plan-3  N4   0.020
 VGW  plan-3  H21  0.020
 VGW  plan-3  H22  0.020
 VGW  plan-3  CL   0.020
 VGW  plan-4  C4   0.020
 VGW  plan-4  C6   0.020
 VGW  plan-4  C7   0.020
 VGW  plan-4  O    0.020
 VGW  plan-4  N    0.020
 VGW  plan-4  C19  0.020

