# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 06:20:10 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: N~1~-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C2CCN(CC2)C(=O)Nc3cc(Oc4ccc(NC(=O)C5(CC5)C(=O)Nc6ccc(F)cc6)c(F)c4)ccn3
#
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
 GV0  GV0  N~1~-{2-fluoro-4-[(2-{[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino}pyridin-4-yl)oxy]phenyl}-N'~1~-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide  ligand  83  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GV0
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
 GV0  CAV  C  CH2   0  -0.302  -10.9645  -0.4420   0.5224
 GV0  CAZ  C  CH2   0  -0.324  -11.8957  -0.4488   1.7288
 GV0  NAI  N  NT    0  -0.400  -12.5418   0.8247   1.9813
 GV0  CBC  C  CH3   0  -0.527  -13.6164   1.1257   1.0570
 GV0  CBA  C  CH2   0  -0.321  -11.5235   1.8551   2.0434
 GV0  CAW  C  CH2   0  -0.303  -10.5849   1.8866   0.8416
 GV0  NAG  N  NT    0  -0.432   -9.9449   0.5927   0.6420
 GV0  CAQ  C  CH1   0  -0.016   -9.0298   0.5692  -0.4992
 GV0  CAU  C  CH2   0  -0.469   -8.0806   1.7699  -0.5211
 GV0  CAY  C  CH2   0  -0.318   -7.0795   1.6742  -1.6676
 GV0  CAT  C  CH2   0  -0.446   -8.1910  -0.7147  -0.4999
 GV0  CAX  C  CH2   0  -0.357   -7.1948  -0.7210  -1.6506
 GV0  NAH  N  NT    0  -0.474   -6.3225   0.4376  -1.5965
 GV0  CBB  C  C     0   0.743   -5.0352   0.4658  -1.1657
 GV0  OAE  O  O     0  -0.520   -4.3856   1.5008  -1.1053
 GV0  NAL  N  NH1   0  -0.762   -4.4918  -0.7522  -0.8168
 GV0  CBJ  C  CR6   0   0.501   -3.1747  -1.0353  -0.4961
 GV0  CBQ  C  CR16  0  -0.469   -2.1031  -0.1772  -0.7291
 GV0  NAM  N  N     0  -0.469   -3.0237  -2.2504   0.0306
 GV0  CBT  C  CR16  0  -0.058   -1.8013  -2.6449   0.3493
 GV0  CBS  C  CR16  0  -0.426   -0.6594  -1.8839   0.1729
 GV0  CBR  C  CR6   0   0.475   -0.8353  -0.6224  -0.3856
 GV0  OAF  O  O2    0  -0.502    0.1753   0.2459  -0.6192
 GV0  CBO  C  CR6   0   0.319    1.4736  -0.1655  -0.4632
 GV0  CBK  C  CR16  0  -0.459    2.0663  -0.9506  -1.4402
 GV0  CBF  C  CR6   0   0.520    3.3872  -1.3062  -1.2725
 GV0  FAA  F  F     0  -0.300    3.9737  -2.0718  -2.1999
 GV0  CBL  C  CR16  0  -0.319    2.1876   0.2584   0.6448
 GV0  CBG  C  CR16  0  -0.278    3.5217  -0.0950   0.7724
 GV0  CBD  C  CR6   0   0.182    4.1430  -0.8915  -0.1822
 GV0  NAJ  N  NH1   0  -0.733    5.4913  -1.2687  -0.0891
 GV0  CAR  C  C     0   0.501    6.0394  -1.8644   1.0060
 GV0  OAC  O  O     0  -0.426    5.4153  -2.0858   2.0223
 GV0  CAN  C  CT    0  -0.333    7.4871  -2.2369   0.8209
 GV0  CAO  C  CH2   0  -0.444    7.7213  -3.5828   0.1592
 GV0  CAP  C  CH2   0  -0.450    7.9821  -3.4227   1.6072
 GV0  CAS  C  C     0   0.609    8.5219  -1.1836   0.5343
 GV0  OAD  O  O     0  -0.463    9.6714  -1.4974   0.2854
 GV0  NAK  N  NH1   0  -0.763    8.1045   0.1043   0.5921
 GV0  CBE  C  CR6   0   0.353    8.9040   1.2481   0.4218
 GV0  CBH  C  CR16  0  -0.273    9.9736   1.3035  -0.4696
 GV0  CBM  C  CR16  0  -0.406   10.6994   2.4772  -0.6116
 GV0  CBP  C  CR6   0   0.516   10.3437   3.5881   0.1264
 GV0  FAB  F  F     0  -0.316   11.0475   4.7230  -0.0195
 GV0  CBN  C  CR16  0  -0.402    9.2799   3.5641   1.0060
 GV0  CBI  C  CR16  0  -0.318    8.5666   2.3855   1.1528
 GV0  H1   H  HCH2  0   0.241  -10.4960  -1.4246   0.4638
 GV0  H2   H  HCH2  0   0.192  -11.5498  -0.3198  -0.4064
 GV0  H3   H  HCH2  0   0.236  -12.6552  -1.2222   1.5940
 GV0  H4   H  HCH2  0   0.227  -11.3159  -0.7230   2.6170
 GV0  H6   H  HCH3  0   0.231  -14.3689   0.3369   1.1047
 GV0  H7   H  HCH3  0   0.231  -14.0974   2.0598   1.3523
 GV0  H8   H  HCH3  0   0.198  -13.3181   1.2298   0.0052
 GV0  H9   H  HCH2  0   0.236  -11.9996   2.8323   2.1520
 GV0  H10  H  HCH2  0   0.226  -10.9222   1.6890   2.9439
 GV0  H11  H  HCH2  0   0.191  -11.1292   2.2169  -0.0600
 GV0  H12  H  HCH2  0   0.245   -9.8297   2.6464   1.0433
 GV0  H14  H  HCH1  0   0.186   -9.6105   0.5927  -1.4428
 GV0  H15  H  HCH2  0   0.252   -8.6270   2.7053  -0.6460
 GV0  H16  H  HCH2  0   0.231   -7.5420   1.8289   0.4304
 GV0  H17  H  HCH2  0   0.242   -7.6092   1.6944  -2.6251
 GV0  H18  H  HCH2  0   0.271   -6.4050   2.5251  -1.6564
 GV0  H19  H  HCH2  0   0.231   -7.6595  -0.7950   0.4535
 GV0  H20  H  HCH2  0   0.250   -8.8174  -1.6019  -0.5977
 GV0  H21  H  HCH2  0   0.265   -6.6341  -1.6527  -1.6798
 GV0  H22  H  HCH2  0   0.260   -7.7332  -0.6823  -2.6028
 GV0  H23  H  HNH1  0   0.410   -5.0987  -1.5401  -0.6539
 GV0  H24  H  HCR6  0   0.296   -2.2359   0.8004  -1.1624
 GV0  H25  H  HCR6  0   0.271   -1.7166  -3.6362   0.7801
 GV0  H26  H  HCR6  0   0.289    0.3054  -2.2734   0.4635
 GV0  H27  H  HCR6  0   0.307    1.5172  -1.2843  -2.3117
 GV0  H28  H  HCR6  0   0.285    1.7133   0.8766   1.3951
 GV0  H29  H  HCR6  0   0.287    4.0837   0.2633   1.6230
 GV0  H30  H  HNH1  0   0.422    6.0310  -1.2722  -0.9428
 GV0  H31  H  HCH2  0   0.278    6.8381  -4.1299  -0.1465
 GV0  H32  H  HCH2  0   0.277    8.5583  -3.6519  -0.5221
 GV0  H33  H  HCH2  0   0.277    9.0081  -3.3900   1.9469
 GV0  H34  H  HCH2  0   0.276    7.2864  -3.8618   2.3090
 GV0  H35  H  HNH1  0   0.412    7.1617   0.2930   0.8929
 GV0  H36  H  HCR6  0   0.281   10.2454   0.4490  -1.0690
 GV0  H37  H  HCR6  0   0.284   11.5296   2.5216  -1.3038
 GV0  H38  H  HCR6  0   0.285    9.0133   4.4436   1.5772
 GV0  H39  H  HCR6  0   0.282    7.7373   2.3525   1.8485

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
 GV0  CAV  CAZ  single    1.524  0.020  1.524
 GV0  CAV  NAG  single    1.458  0.020  1.458
 GV0  CAZ  NAI  single    1.450  0.020  1.450
 GV0  NAG  CAW  single    1.457  0.020  1.457
 GV0  NAG  CAQ  single    1.463  0.020  1.463
 GV0  NAI  CBC  single    1.449  0.020  1.449
 GV0  NAI  CBA  single    1.450  0.020  1.450
 GV0  CAW  CBA  single    1.525  0.020  1.525
 GV0  CAQ  CAU  single    1.531  0.020  1.531
 GV0  CAQ  CAT  single    1.534  0.020  1.534
 GV0  CAU  CAY  single    1.525  0.020  1.525
 GV0  CAT  CAX  single    1.522  0.020  1.522
 GV0  CAY  NAH  single    1.452  0.020  1.452
 GV0  NAH  CAX  single    1.451  0.020  1.451
 GV0  NAH  CBB  single    1.358  0.020  1.358
 GV0  OAE  CBB  double    1.223  0.020  1.223
 GV0  CBB  NAL  single    1.379  0.020  1.379
 GV0  NAL  CBJ  single    1.385  0.020  1.385
 GV0  CBQ  CBJ  aromatic  1.393  0.020  1.393
 GV0  CBQ  CBR  aromatic  1.387  0.020  1.387
 GV0  CBJ  NAM  aromatic  1.333  0.020  1.333
 GV0  OAF  CBR  single    1.353  0.020  1.353
 GV0  OAF  CBO  single    1.371  0.020  1.371
 GV0  CBR  CBS  aromatic  1.391  0.020  1.391
 GV0  NAM  CBT  aromatic  1.323  0.020  1.323
 GV0  CBO  CBL  aromatic  1.385  0.020  1.385
 GV0  CBO  CBK  aromatic  1.386  0.020  1.386
 GV0  CBL  CBG  aromatic  1.386  0.020  1.386
 GV0  CBS  CBT  aromatic  1.383  0.020  1.383
 GV0  CBK  CBF  aromatic  1.378  0.020  1.378
 GV0  CBG  CBD  aromatic  1.390  0.020  1.390
 GV0  CBF  CBD  aromatic  1.390  0.020  1.390
 GV0  CBF  FAA  single    1.338  0.020  1.338
 GV0  CBD  NAJ  single    1.403  0.020  1.403
 GV0  OAC  CAR  double    1.213  0.020  1.213
 GV0  NAJ  CAR  single    1.362  0.020  1.362
 GV0  CAR  CAN  single    1.506  0.020  1.506
 GV0  CAO  CAN  single    1.518  0.020  1.518
 GV0  CAO  CAP  single    1.480  0.020  1.480
 GV0  CAN  CAP  single    1.506  0.020  1.506
 GV0  CAN  CAS  single    1.504  0.020  1.504
 GV0  OAD  CAS  double    1.217  0.020  1.217
 GV0  CAS  NAK  single    1.355  0.020  1.355
 GV0  NAK  CBE  single    1.406  0.020  1.406
 GV0  CBE  CBI  aromatic  1.393  0.020  1.393
 GV0  CBE  CBH  aromatic  1.393  0.020  1.393
 GV0  CBI  CBN  aromatic  1.385  0.020  1.385
 GV0  CBH  CBM  aromatic  1.387  0.020  1.387
 GV0  CBN  CBP  aromatic  1.381  0.020  1.381
 GV0  CBM  CBP  aromatic  1.380  0.020  1.380
 GV0  CBP  FAB  single    1.343  0.020  1.343
 GV0  CAV  H1   single    0.970  0.020  1.090
 GV0  CAV  H2   single    0.970  0.020  1.090
 GV0  CAZ  H3   single    0.970  0.020  1.090
 GV0  CAZ  H4   single    0.970  0.020  1.090
 GV0  CBC  H6   single    0.970  0.020  1.090
 GV0  CBC  H7   single    0.970  0.020  1.090
 GV0  CBC  H8   single    0.970  0.020  1.090
 GV0  CBA  H9   single    0.970  0.020  1.090
 GV0  CBA  H10  single    0.970  0.020  1.090
 GV0  CAW  H11  single    0.970  0.020  1.090
 GV0  CAW  H12  single    0.970  0.020  1.090
 GV0  CAQ  H14  single    0.970  0.020  1.090
 GV0  CAU  H15  single    0.970  0.020  1.090
 GV0  CAU  H16  single    0.970  0.020  1.090
 GV0  CAY  H17  single    0.970  0.020  1.090
 GV0  CAY  H18  single    0.970  0.020  1.090
 GV0  CAT  H19  single    0.970  0.020  1.090
 GV0  CAT  H20  single    0.970  0.020  1.090
 GV0  CAX  H21  single    0.970  0.020  1.090
 GV0  CAX  H22  single    0.970  0.020  1.090
 GV0  NAL  H23  single    0.860  0.020  1.020
 GV0  CBQ  H24  single    0.930  0.020  1.080
 GV0  CBT  H25  single    0.930  0.020  1.080
 GV0  CBS  H26  single    0.930  0.020  1.080
 GV0  CBK  H27  single    0.930  0.020  1.080
 GV0  CBL  H28  single    0.930  0.020  1.080
 GV0  CBG  H29  single    0.930  0.020  1.080
 GV0  NAJ  H30  single    0.860  0.020  1.020
 GV0  CAO  H31  single    0.970  0.020  1.090
 GV0  CAO  H32  single    0.970  0.020  1.090
 GV0  CAP  H33  single    0.970  0.020  1.090
 GV0  CAP  H34  single    0.970  0.020  1.090
 GV0  NAK  H35  single    0.860  0.020  1.020
 GV0  CBH  H36  single    0.930  0.020  1.080
 GV0  CBM  H37  single    0.930  0.020  1.080
 GV0  CBN  H38  single    0.930  0.020  1.080
 GV0  CBI  H39  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
 GV0  H2   CAV  H1   106.39  3.000
 GV0  H2   CAV  NAG  111.17  3.000
 GV0  H1   CAV  NAG  110.10  3.000
 GV0  H2   CAV  CAZ  110.02  3.000
 GV0  H1   CAV  CAZ  107.52  3.000
 GV0  NAG  CAV  CAZ  111.45  3.000
 GV0  H4   CAZ  H3   106.91  3.000
 GV0  H4   CAZ  NAI  108.33  3.000
 GV0  H3   CAZ  NAI  109.48  3.000
 GV0  H4   CAZ  CAV  108.64  3.000
 GV0  H3   CAZ  CAV  109.29  3.000
 GV0  NAI  CAZ  CAV  113.96  3.000
 GV0  CBA  NAI  CBC  113.61  3.000
 GV0  CBA  NAI  CAZ  108.58  3.000
 GV0  CBC  NAI  CAZ  113.69  3.000
 GV0  H8   CBC  H7   107.32  3.000
 GV0  H8   CBC  H6   107.32  3.000
 GV0  H7   CBC  H6   107.63  3.000
 GV0  H8   CBC  NAI  115.42  3.000
 GV0  H7   CBC  NAI  109.39  3.000
 GV0  H6   CBC  NAI  109.48  3.000
 GV0  H10  CBA  H9   107.04  3.000
 GV0  H10  CBA  CAW  108.24  3.000
 GV0  H9   CBA  CAW  109.15  3.000
 GV0  H10  CBA  NAI  108.24  3.000
 GV0  H9   CBA  NAI  109.51  3.000
 GV0  CAW  CBA  NAI  114.40  3.000
 GV0  H12  CAW  H11  106.52  3.000
 GV0  H12  CAW  NAG  109.88  3.000
 GV0  H11  CAW  NAG  111.74  3.000
 GV0  H12  CAW  CBA  107.15  3.000
 GV0  H11  CAW  CBA  110.26  3.000
 GV0  NAG  CAW  CBA  111.09  3.000
 GV0  CAQ  NAG  CAW  113.31  3.000
 GV0  CAQ  NAG  CAV  111.23  3.000
 GV0  CAW  NAG  CAV  109.53  3.000
 GV0  H14  CAQ  CAT  107.69  3.000
 GV0  H14  CAQ  CAU  107.22  3.000
 GV0  CAT  CAQ  CAU  108.51  3.000
 GV0  H14  CAQ  NAG  109.63  3.000
 GV0  CAT  CAQ  NAG  110.85  3.000
 GV0  CAU  CAQ  NAG  112.73  3.000
 GV0  H16  CAU  H15  107.44  3.000
 GV0  H16  CAU  CAY  109.50  3.000
 GV0  H15  CAU  CAY  107.26  3.000
 GV0  H16  CAU  CAQ  109.56  3.000
 GV0  H15  CAU  CAQ  111.33  3.000
 GV0  CAY  CAU  CAQ  111.63  3.000
 GV0  H18  CAY  H17  107.17  3.000
 GV0  H18  CAY  NAH  110.06  3.000
 GV0  H17  CAY  NAH  108.12  3.000
 GV0  H18  CAY  CAU  110.54  3.000
 GV0  H17  CAY  CAU  109.81  3.000
 GV0  NAH  CAY  CAU  111.04  3.000
 GV0  H20  CAT  H19  107.30  3.000
 GV0  H20  CAT  CAX  107.75  3.000
 GV0  H19  CAT  CAX  109.90  3.000
 GV0  H20  CAT  CAQ  111.53  3.000
 GV0  H19  CAT  CAQ  109.06  3.000
 GV0  CAX  CAT  CAQ  111.22  3.000
 GV0  H22  CAX  H21  105.10  3.000
 GV0  H22  CAX  NAH  107.44  3.000
 GV0  H21  CAX  NAH  112.03  3.000
 GV0  H22  CAX  CAT  109.61  3.000
 GV0  H21  CAX  CAT  111.18  3.000
 GV0  NAH  CAX  CAT  111.22  3.000
 GV0  CBB  NAH  CAX  126.75  3.000
 GV0  CBB  NAH  CAY  119.49  3.000
 GV0  CAX  NAH  CAY  111.40  3.000
 GV0  NAL  CBB  OAE  121.71  3.000
 GV0  NAL  CBB  NAH  115.82  3.000
 GV0  OAE  CBB  NAH  122.46  3.000
 GV0  H23  NAL  CBJ  112.06  3.000
 GV0  H23  NAL  CBB  119.62  3.000
 GV0  CBJ  NAL  CBB  127.89  3.000
 GV0  NAM  CBJ  CBQ  122.73  3.000
 GV0  NAM  CBJ  NAL  112.68  3.000
 GV0  CBQ  CBJ  NAL  124.56  3.000
 GV0  H24  CBQ  CBR  120.23  3.000
 GV0  H24  CBQ  CBJ  122.11  3.000
 GV0  CBR  CBQ  CBJ  117.66  3.000
 GV0  CBT  NAM  CBJ  118.13  3.000
 GV0  H25  CBT  CBS  119.29  3.000
 GV0  H25  CBT  NAM  116.13  3.000
 GV0  CBS  CBT  NAM  124.59  3.000
 GV0  H26  CBS  CBR  123.23  3.000
 GV0  H26  CBS  CBT  120.30  3.000
 GV0  CBR  CBS  CBT  116.47  3.000
 GV0  OAF  CBR  CBS  123.85  3.000
 GV0  CBS  CBR  CBQ  120.42  3.000
 GV0  OAF  CBR  CBQ  115.73  3.000
 GV0  CBO  OAF  CBR  119.69  3.000
 GV0  CBL  CBO  CBK  121.12  3.000
 GV0  CBK  CBO  OAF  119.65  3.000
 GV0  CBL  CBO  OAF  119.18  3.000
 GV0  H27  CBK  CBF  120.30  3.000
 GV0  H27  CBK  CBO  121.66  3.000
 GV0  CBF  CBK  CBO  118.04  3.000
 GV0  CBD  CBF  FAA  118.43  3.000
 GV0  FAA  CBF  CBK  118.91  3.000
 GV0  CBD  CBF  CBK  122.66  3.000
 GV0  H28  CBL  CBG  120.26  3.000
 GV0  H28  CBL  CBO  120.26  3.000
 GV0  CBG  CBL  CBO  119.47  3.000
 GV0  H29  CBG  CBD  119.88  3.000
 GV0  H29  CBG  CBL  119.24  3.000
 GV0  CBD  CBG  CBL  120.87  3.000
 GV0  NAJ  CBD  CBG  122.55  3.000
 GV0  NAJ  CBD  CBF  119.63  3.000
 GV0  CBG  CBD  CBF  117.82  3.000
 GV0  H30  NAJ  CAR  117.59  3.000
 GV0  H30  NAJ  CBD  117.28  3.000
 GV0  CAR  NAJ  CBD  123.90  3.000
 GV0  CAN  CAR  OAC  123.52  3.000
 GV0  CAN  CAR  NAJ  113.34  3.000
 GV0  OAC  CAR  NAJ  123.13  3.000
 GV0  CAS  CAN  CAP  115.12  3.000
 GV0  CAS  CAN  CAO  115.57  3.000
 GV0  CAP  CAN  CAO   58.59  3.000
 GV0  CAS  CAN  CAR  120.76  3.000
 GV0  CAP  CAN  CAR  116.51  3.000
 GV0  CAO  CAN  CAR  114.91  3.000
 GV0  H32  CAO  H31  114.90  3.000
 GV0  H32  CAO  CAP  119.14  3.000
 GV0  H31  CAO  CAP  118.33  3.000
 GV0  H32  CAO  CAN  116.79  3.000
 GV0  H31  CAO  CAN  116.43  3.000
 GV0  CAP  CAO  CAN   60.31  3.000
 GV0  H34  CAP  H33  114.76  3.000
 GV0  H34  CAP  CAO  118.53  3.000
 GV0  H33  CAP  CAO  118.55  3.000
 GV0  H34  CAP  CAN  116.55  3.000
 GV0  H33  CAP  CAN  116.87  3.000
 GV0  CAO  CAP  CAN   61.09  3.000
 GV0  NAK  CAS  OAD  122.99  3.000
 GV0  NAK  CAS  CAN  116.45  3.000
 GV0  OAD  CAS  CAN  120.54  3.000
 GV0  H35  NAK  CBE  114.58  3.000
 GV0  H35  NAK  CAS  118.62  3.000
 GV0  CBE  NAK  CAS  126.36  3.000
 GV0  CBI  CBE  CBH  119.28  3.000
 GV0  CBH  CBE  NAK  123.11  3.000
 GV0  CBI  CBE  NAK  117.57  3.000
 GV0  H36  CBH  CBM  118.79  3.000
 GV0  H36  CBH  CBE  121.16  3.000
 GV0  CBM  CBH  CBE  120.04  3.000
 GV0  H37  CBM  CBP  120.45  3.000
 GV0  H37  CBM  CBH  120.12  3.000
 GV0  CBP  CBM  CBH  119.43  3.000
 GV0  CBN  CBP  FAB  119.18  3.000
 GV0  FAB  CBP  CBM  119.14  3.000
 GV0  CBN  CBP  CBM  121.68  3.000
 GV0  H38  CBN  CBI  120.58  3.000
 GV0  H38  CBN  CBP  120.80  3.000
 GV0  CBI  CBN  CBP  118.62  3.000
 GV0  H39  CBI  CBN  119.23  3.000
 GV0  H39  CBI  CBE  119.84  3.000
 GV0  CBN  CBI  CBE  120.94  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
 GV0  CONST_01  CBS  CBR  CBQ  CBJ     0.00   0.0  0
 GV0  CONST_02  CBS  CBT  NAM  CBJ     0.00   0.0  0
 GV0  CONST_03  CBT  NAM  CBJ  CBQ     0.00   0.0  0
 GV0  CONST_04  CBT  CBS  CBR  CBQ     0.00   0.0  0
 GV0  CONST_05  CBR  CBQ  CBJ  NAM     0.00   0.0  0
 GV0  CONST_06  CBR  CBS  CBT  NAM     0.00   0.0  0
 GV0  CONST_07  CBD  CBG  CBL  CBO     0.00   0.0  0
 GV0  CONST_08  CBD  CBF  CBK  CBO     0.00   0.0  0
 GV0  CONST_09  CBG  CBL  CBO  CBK     0.00   0.0  0
 GV0  CONST_10  CBG  CBD  CBF  CBK     0.00   0.0  0
 GV0  CONST_11  CBL  CBO  CBK  CBF     0.00   0.0  0
 GV0  CONST_12  CBL  CBG  CBD  CBF     0.00   0.0  0
 GV0  CONST_13  CBP  CBN  CBI  CBE     0.00   0.0  0
 GV0  CONST_14  CBP  CBM  CBH  CBE     0.00   0.0  0
 GV0  CONST_15  CBN  CBI  CBE  CBH     0.00   0.0  0
 GV0  CONST_16  CBN  CBP  CBM  CBH     0.00   0.0  0
 GV0  CONST_17  CBI  CBE  CBH  CBM     0.00   0.0  0
 GV0  CONST_18  CBI  CBN  CBP  CBM     0.00   0.0  0
 GV0  CONST_19  CBR  CBQ  CBJ  NAL   180.00   0.0  0
 GV0  CONST_20  CBT  NAM  CBJ  NAL   180.00   0.0  0
 GV0  CONST_21  OAF  CBR  CBQ  CBJ   180.00   0.0  0
 GV0  CONST_22  OAF  CBR  CBS  CBT   180.00   0.0  0
 GV0  CONST_23  CBG  CBL  CBO  OAF   180.00   0.0  0
 GV0  CONST_24  CBF  CBK  CBO  OAF   180.00   0.0  0
 GV0  CONST_25  FAA  CBF  CBK  CBO   180.00   0.0  0
 GV0  CONST_26  NAJ  CBD  CBF  CBK   180.00   0.0  0
 GV0  CONST_27  CBG  CBD  CBF  FAA   180.00   0.0  0
 GV0  CONST_28  NAJ  CBD  CBG  CBL   180.00   0.0  0
 GV0  CONST_29  CBN  CBI  CBE  NAK   180.00   0.0  0
 GV0  CONST_30  CBM  CBH  CBE  NAK   180.00   0.0  0
 GV0  CONST_31  FAB  CBP  CBM  CBH   180.00   0.0  0
 GV0  CONST_32  CBI  CBN  CBP  FAB   180.00   0.0  0
 GV0  CONST_33  H25  CBT  NAM  CBJ   180.00   0.0  0
 GV0  CONST_34  H26  CBS  CBR  CBQ   180.00   0.0  0
 GV0  CONST_35  H24  CBQ  CBJ  NAM   180.00   0.0  0
 GV0  CONST_36  H29  CBG  CBL  CBO   180.00   0.0  0
 GV0  CONST_37  H28  CBL  CBO  CBK   180.00   0.0  0
 GV0  CONST_38  H27  CBK  CBO  CBL   180.00   0.0  0
 GV0  CONST_39  H38  CBN  CBI  CBE   180.00   0.0  0
 GV0  CONST_40  H37  CBM  CBH  CBE   180.00   0.0  0
 GV0  CONST_41  H39  CBI  CBE  CBH   180.00   0.0  0
 GV0  CONST_42  H36  CBH  CBM  CBP   180.00   0.0  0
 GV0  CONST_44  OAE  CBB  NAH  CAX   180.00   0.0  0
 GV0  CONST_45  CAN  CAR  NAJ  CBD   180.00   0.0  0
 GV0  CONST_46  CBE  NAK  CAS  CAN   180.00   0.0  0
 GV0  CONST_47  CBJ  NAL  CBB  NAH   180.00   0.0  0
 GV0  CONST_48  CBQ  CBJ  NAL  CBB     0.00   0.0  0
 GV0  CONST_49  NAM  CBJ  NAL  CBB   180.00   0.0  0
 GV0  CONST_55  NAL  CBB  NAH  CAX     0.00   0.0  0
 GV0  CONST_56  H23  NAL  CBJ  CBQ   180.00   0.0  0
 GV0  CONST_59  CBJ  NAL  CBB  OAE     0.00   0.0  0
 GV0  CONST_60  OAC  CAR  NAJ  CBD     0.00   0.0  0
 GV0  CONST_61  CBE  NAK  CAS  OAD     0.00   0.0  0
 GV0  Var_01    CBA  NAI  CAZ  CAV   -52.46  30.0  1
 GV0  Var_02    CBA  CAW  NAG  CAV    55.28  30.0  1
 GV0  Var_03    CAW  NAG  CAV  CAZ   -55.65  30.0  1
 GV0  Var_04    CAW  CBA  NAI  CAZ    52.56  30.0  1
 GV0  Var_05    NAG  CAV  CAZ  NAI    56.09  30.0  1
 GV0  Var_06    NAG  CAW  CBA  NAI   -55.84  30.0  1
 GV0  Var_07    NAH  CAY  CAU  CAQ   -56.58  30.0  1
 GV0  Var_08    NAH  CAX  CAT  CAQ    57.21  30.0  1
 GV0  Var_09    CAX  NAH  CAY  CAU    59.01  30.0  1
 GV0  Var_10    CAT  CAX  NAH  CAY   -59.55  30.0  1
 GV0  Var_11    CBL  CBO  OAF  CBR  -105.46  30.0  2
 GV0  Var_12    CAP  CAO  CAN  CAR  -107.05  30.0  1
 GV0  Var_13    H33  CAP  CAO  CAN  -106.70  30.0  1
 GV0  Var_14    CAO  CAN  CAR  NAJ   -85.35  30.0  3
 GV0  Var_15    OAD  CAS  CAN  CAO   -28.50  30.0  3
 GV0  Var_16    H6   CBC  NAI  CAZ    58.29  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
 GV0  chir_01  CAQ  NAG  CAU  CAT  negativ
 GV0  chir_02  CAN  CAO  CAP  CAS  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
 GV0  plan-1  CAY  0.020
 GV0  plan-1  CAX  0.020
 GV0  plan-1  NAH  0.020
 GV0  plan-1  CBB  0.020
 GV0  plan-1  OAE  0.020
 GV0  plan-1  NAL  0.020
 GV0  plan-1  CBJ  0.020
 GV0  plan-1  H23  0.020
 GV0  plan-2  CBD  0.020
 GV0  plan-2  NAJ  0.020
 GV0  plan-2  CAR  0.020
 GV0  plan-2  OAC  0.020
 GV0  plan-2  CAN  0.020
 GV0  plan-2  H30  0.020
 GV0  plan-3  NAL  0.020
 GV0  plan-3  CBJ  0.020
 GV0  plan-3  CBQ  0.020
 GV0  plan-3  NAM  0.020
 GV0  plan-3  CBT  0.020
 GV0  plan-3  CBS  0.020
 GV0  plan-3  CBR  0.020
 GV0  plan-3  OAF  0.020
 GV0  plan-3  H24  0.020
 GV0  plan-3  H25  0.020
 GV0  plan-3  H26  0.020
 GV0  plan-4  OAF  0.020
 GV0  plan-4  CBO  0.020
 GV0  plan-4  CBK  0.020
 GV0  plan-4  CBF  0.020
 GV0  plan-4  FAA  0.020
 GV0  plan-4  CBL  0.020
 GV0  plan-4  CBG  0.020
 GV0  plan-4  CBD  0.020
 GV0  plan-4  NAJ  0.020
 GV0  plan-4  H27  0.020
 GV0  plan-4  H28  0.020
 GV0  plan-4  H29  0.020
 GV0  plan-5  NAK  0.020
 GV0  plan-5  CBE  0.020
 GV0  plan-5  CBH  0.020
 GV0  plan-5  CBM  0.020
 GV0  plan-5  CBP  0.020
 GV0  plan-5  FAB  0.020
 GV0  plan-5  CBN  0.020
 GV0  plan-5  CBI  0.020
 GV0  plan-5  H36  0.020
 GV0  plan-5  H37  0.020
 GV0  plan-5  H38  0.020
 GV0  plan-5  H39  0.020
 GV0  plan-6  CAN  0.020
 GV0  plan-6  CAS  0.020
 GV0  plan-6  OAD  0.020
 GV0  plan-6  NAK  0.020
 GV0  plan-6  CBE  0.020
 GV0  plan-6  H35  0.020

