# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 19:39:51 2020
#   Inital geometry file: a 216 line input string
#   Ligand name: 3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C2=CC3=NC(=C\c4[nH]c(\C=C5/NC(=O)C(=C5CC)C)c(C)c4CCC(O)=O)/C(=C3CCN2C1=O)CCC(O)=O
#
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
 JQ2  JQ2  '3-[2-[(~{Z})-[12-ethyl-6-(3-hydroxy-3-oxopropyl)-13-methyl-11-oxidanylidene-4,10-diazatricyclo[8.3.0.0^{3,7}]trideca-1,3,6,12-tetraen-5-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  80  44  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JQ2
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
 JQ2  O2A  O  OC    -1  -0.628   1.9888   6.5508   1.4574
 JQ2  CGA  C  C      0   0.416   1.5177   6.0671   0.4071
 JQ2  O1A  O  O      0  -0.605   1.5034   6.6075  -0.7158
 JQ2  CBA  C  CH2    0  -0.578   0.8893   4.6672   0.5390
 JQ2  CAA  C  CH2    0  -0.545   0.3897   4.0548  -0.7693
 JQ2  C2A  C  CR5    0   0.096  -0.2124   2.7053  -0.5706
 JQ2  C3A  C  CR5    0  -0.062  -1.5254   2.3743  -0.4061
 JQ2  CEA  C  CH2    0  -0.542  -2.7169   3.2686  -0.4071
 JQ2  CEB  C  CH2    0  -0.316  -3.8942   2.6950  -1.1844
 JQ2  N_B  N  NR5    0  -0.619  -4.5738   1.6205  -0.4926
 JQ2  C4B  C  CR5    0   0.527  -5.9481   1.5362  -0.4149
 JQ2  O_B  O  O      0  -0.452  -6.7261   2.4051  -0.7605
 JQ2  C3B  C  CR5    0  -0.056  -6.2687   0.2072   0.1410
 JQ2  CAB  C  CH2    0  -0.516  -7.6688  -0.2009   0.4359
 JQ2  CBB  C  CH3    0  -0.658  -8.1587   0.3477   1.7765
 JQ2  C2B  C  CR5    0   0.013  -5.1110  -0.4489   0.3372
 JQ2  CMB  C  CH3    0  -0.775  -4.9047  -1.8062   0.9071
 JQ2  C1B  C  CR5    0   0.406  -4.0091   0.4349  -0.0565
 JQ2  CHB  C  C1     0  -0.441  -2.7019   0.1084   0.0297
 JQ2  C4A  C  CR5    0   0.376  -1.5566   0.9394  -0.2077
 JQ2  N_A  N  N      0  -0.592  -0.3476   0.4147  -0.2242
 JQ2  C1A  C  CR5    0   0.281   0.5210   1.4610  -0.4510
 JQ2  CHA  C  C1     0  -0.483   1.8805   1.2960  -0.5458
 JQ2  C4D  C  CR5    0   0.354   2.5564   0.0667  -0.4220
 JQ2  N_D  N  NR15   0  -0.769   1.8884  -1.1009  -0.1939
 JQ2  C3D  C  CR5    0   0.060   3.9285  -0.2335  -0.4842
 JQ2  CAD  C  CH2    0  -0.541   5.0337   0.7519  -0.6630
 JQ2  CBD  C  CH2    0  -0.578   5.5992   1.2109   0.6798
 JQ2  CGD  C  C      0   0.416   6.7569   2.2224   0.5994
 JQ2  O1D  O  O      0  -0.605   7.1324   2.5884  -0.5312
 JQ2  O2D  O  OC    -1  -0.628   7.2263   2.5953   1.6945
 JQ2  C2D  C  CR5    0  -0.050   4.0541  -1.6112  -0.2767
 JQ2  CMD  C  CH3    0  -0.756   5.3225  -2.3958  -0.2352
 JQ2  C1D  C  CR5    0   0.411   2.7576  -2.1304  -0.0999
 JQ2  CHD  C  C1     0  -0.460   2.3859  -3.4876   0.1462
 JQ2  C4C  C  CR5    0   0.429   1.1503  -4.0366   0.1294
 JQ2  N_C  N  NR15   0  -0.785  -0.0498  -3.4278  -0.2029
 JQ2  C1C  C  CR5    0   0.507  -1.0930  -4.3211  -0.1058
 JQ2  O_C  O  O      0  -0.448  -2.2507  -4.0822  -0.3939
 JQ2  C2C  C  CR5    0  -0.104  -0.5107  -5.5797   0.3941
 JQ2  CMC  C  CH3    0  -0.748  -1.3210  -6.7944   0.6768
 JQ2  C3C  C  CR5    0   0.081   0.8216  -5.4066   0.5141
 JQ2  CAC  C  CH2    0  -0.551   1.8236  -6.4276   0.9339
 JQ2  CBC  C  CH3    0  -0.658   2.4729  -7.1164  -0.2681
 JQ2  H2   H  HCH2   0   0.226   1.6202   3.9997   1.0080
 JQ2  H3   H  HCH2   0   0.232   0.0609   4.7267   1.2539
 JQ2  H4   H  HCH2   0   0.236  -0.3447   4.7220  -1.2244
 JQ2  H5   H  HCH2   0   0.233   1.2166   3.9896  -1.4809
 JQ2  H6   H  HCH2   0   0.255  -3.0419   3.4935   0.6140
 JQ2  H7   H  HCH2   0   0.259  -2.4509   4.2269  -0.8580
 JQ2  H8   H  HCH2   0   0.269  -4.6356   3.4741  -1.3505
 JQ2  H9   H  HCH2   0   0.255  -3.5601   2.3486  -2.1667
 JQ2  H10  H  HCH2   0   0.246  -8.3234   0.1570  -0.3623
 JQ2  H11  H  HCH2   0   0.245  -7.7466  -1.2895   0.4348
 JQ2  H12  H  HCH3   0   0.235  -9.1986   0.0709   1.9499
 JQ2  H13  H  HCH3   0   0.227  -7.5632  -0.0448   2.6012
 JQ2  H14  H  HCH3   0   0.228  -8.0950   1.4357   1.8045
 JQ2  H15  H  HCH3   0   0.259  -5.8493  -2.3361   1.0120
 JQ2  H16  H  HCH3   0   0.259  -4.2445  -2.4105   0.2846
 JQ2  H17  H  HCH3   0   0.260  -4.4468  -1.7452   1.8963
 JQ2  H19  H  H      0   0.258  -2.4786  -0.9081   0.3317
 JQ2  H22  H  H      0   0.271   2.4901   2.1720  -0.7349
 JQ2  H24  H  HNR5   0   0.413   0.8856  -1.0660  -0.0239
 JQ2  H25  H  HCH2   0   0.235   5.8302   0.3075  -1.2642
 JQ2  H26  H  HCH2   0   0.236   4.6796   1.6170  -1.2281
 JQ2  H27  H  HCH2   0   0.230   4.7955   1.6501   1.2808
 JQ2  H28  H  HCH2   0   0.232   5.9387   0.3409   1.2525
 JQ2  H30  H  HCH3   0   0.248   5.6864  -2.5235   0.7869
 JQ2  H31  H  HCH3   0   0.242   5.2035  -3.3915  -0.6629
 JQ2  H32  H  HCH3   0   0.249   6.1118  -1.8948  -0.7951
 JQ2  H33  H  H      0   0.266   3.2036  -4.1554   0.3840
 JQ2  H35  H  HCH3   0   0.254  -2.3704  -6.6296   0.4387
 JQ2  H36  H  HCH3   0   0.252  -0.9761  -7.6485   0.0918
 JQ2  H37  H  HCH3   0   0.254  -1.2588  -7.0807   1.7279
 JQ2  H38  H  HCH2   0   0.253   2.5946  -5.9705   1.5577
 JQ2  H39  H  HCH2   0   0.260   1.3301  -7.1757   1.5567
 JQ2  H40  H  HCH3   0   0.227   2.9963  -6.4021  -0.9039
 JQ2  H41  H  HCH3   0   0.240   3.1953  -7.8617   0.0638
 JQ2  H42  H  HCH3   0   0.233   1.7253  -7.6209  -0.8806
 JQ2  H18  H  HNR5   0   0.400  -0.1419  -2.5884  -0.7533

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
 JQ2  CBB  CAB  single    1.529  0.020  1.529
 JQ2  CAB  C3B  single    1.488  0.020  1.488
 JQ2  O_B  C4B  double    1.216  0.020  1.216
 JQ2  C3B  C4B  single    1.476  0.020  1.476
 JQ2  C3B  C2B  double    1.345  0.020  1.345
 JQ2  C4B  N_B  single    1.379  0.020  1.379
 JQ2  CMB  C2B  single    1.486  0.020  1.486
 JQ2  C2B  C1B  single    1.466  0.020  1.466
 JQ2  N_B  C1B  single    1.384  0.020  1.384
 JQ2  N_B  CEB  single    1.447  0.020  1.447
 JQ2  C1B  CHB  double    1.350  0.020  1.350
 JQ2  CEB  CEA  single    1.523  0.020  1.523
 JQ2  CHB  C4A  single    1.435  0.020  1.435
 JQ2  CEA  C3A  single    1.490  0.020  1.490
 JQ2  C4A  C3A  single    1.449  0.020  1.449
 JQ2  C4A  N_A  double    1.318  0.020  1.318
 JQ2  O_C  C1C  double    1.217  0.020  1.217
 JQ2  C3A  C2A  double    1.364  0.020  1.364
 JQ2  O1A  CGA  deloc     1.246  0.020  1.246
 JQ2  N_A  C1A  single    1.379  0.020  1.379
 JQ2  O2A  CGA  deloc     1.249  0.020  1.249
 JQ2  C1C  C2C  single    1.474  0.020  1.474
 JQ2  C1C  N_C  single    1.377  0.020  1.377
 JQ2  CGA  CBA  single    1.540  0.020  1.540
 JQ2  C2A  C1A  single    1.449  0.020  1.449
 JQ2  C2A  CAA  single    1.491  0.020  1.491
 JQ2  CMC  C2C  single    1.487  0.020  1.487
 JQ2  C2C  C3C  double    1.349  0.020  1.349
 JQ2  C1A  CHA  double    1.373  0.020  1.373
 JQ2  N_C  C4C  single    1.386  0.020  1.386
 JQ2  CAA  CBA  single    1.528  0.020  1.528
 JQ2  C3C  C4C  single    1.460  0.020  1.460
 JQ2  C3C  CAC  single    1.491  0.020  1.491
 JQ2  C4C  CHD  double    1.352  0.020  1.352
 JQ2  CHA  C4D  single    1.408  0.020  1.408
 JQ2  N_D  C4D  aromatic  1.364  0.020  1.364
 JQ2  N_D  C1D  aromatic  1.351  0.020  1.351
 JQ2  C4D  C3D  aromatic  1.406  0.020  1.406
 JQ2  CHD  C1D  single    1.429  0.020  1.429
 JQ2  C1D  C2D  aromatic  1.408  0.020  1.408
 JQ2  CAC  CBC  single    1.530  0.020  1.530
 JQ2  C3D  C2D  aromatic  1.399  0.020  1.399
 JQ2  C3D  CAD  single    1.492  0.020  1.492
 JQ2  C2D  CMD  single    1.492  0.020  1.492
 JQ2  CBD  CAD  single    1.528  0.020  1.528
 JQ2  CBD  CGD  single    1.539  0.020  1.539
 JQ2  O1D  CGD  deloc     1.246  0.020  1.246
 JQ2  CGD  O2D  deloc     1.248  0.020  1.248
 JQ2  CBA  H2   single    0.970  0.020  1.090
 JQ2  CBA  H3   single    0.970  0.020  1.090
 JQ2  CAA  H4   single    0.970  0.020  1.090
 JQ2  CAA  H5   single    0.970  0.020  1.090
 JQ2  CEA  H6   single    0.970  0.020  1.090
 JQ2  CEA  H7   single    0.970  0.020  1.090
 JQ2  CEB  H8   single    0.970  0.020  1.090
 JQ2  CEB  H9   single    0.970  0.020  1.090
 JQ2  CAB  H10  single    0.970  0.020  1.090
 JQ2  CAB  H11  single    0.970  0.020  1.090
 JQ2  CBB  H12  single    0.970  0.020  1.090
 JQ2  CBB  H13  single    0.970  0.020  1.090
 JQ2  CBB  H14  single    0.970  0.020  1.090
 JQ2  CMB  H15  single    0.970  0.020  1.090
 JQ2  CMB  H16  single    0.970  0.020  1.090
 JQ2  CMB  H17  single    0.970  0.020  1.090
 JQ2  CHB  H19  single    0.930  0.020  1.080
 JQ2  CHA  H22  single    0.930  0.020  1.080
 JQ2  N_D  H24  single    0.860  0.020  1.020
 JQ2  CAD  H25  single    0.970  0.020  1.090
 JQ2  CAD  H26  single    0.970  0.020  1.090
 JQ2  CBD  H27  single    0.970  0.020  1.090
 JQ2  CBD  H28  single    0.970  0.020  1.090
 JQ2  CMD  H30  single    0.970  0.020  1.090
 JQ2  CMD  H31  single    0.970  0.020  1.090
 JQ2  CMD  H32  single    0.970  0.020  1.090
 JQ2  CHD  H33  single    0.930  0.020  1.080
 JQ2  CMC  H35  single    0.970  0.020  1.090
 JQ2  CMC  H36  single    0.970  0.020  1.090
 JQ2  CMC  H37  single    0.970  0.020  1.090
 JQ2  CAC  H38  single    0.970  0.020  1.090
 JQ2  CAC  H39  single    0.970  0.020  1.090
 JQ2  CBC  H40  single    0.970  0.020  1.090
 JQ2  CBC  H41  single    0.970  0.020  1.090
 JQ2  CBC  H42  single    0.970  0.020  1.090
 JQ2  N_C  H18  single    0.860  0.020  1.020

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
 JQ2  CBA  CGA  O1A  117.81  3.000
 JQ2  CBA  CGA  O2A  115.72  3.000
 JQ2  O1A  CGA  O2A  126.46  3.000
 JQ2  H3   CBA  H2   104.96  3.000
 JQ2  H3   CBA  CAA  109.45  3.000
 JQ2  H2   CBA  CAA  109.90  3.000
 JQ2  H3   CBA  CGA  108.36  3.000
 JQ2  H2   CBA  CGA  108.57  3.000
 JQ2  CAA  CBA  CGA  115.10  3.000
 JQ2  H5   CAA  H4   105.90  3.000
 JQ2  H5   CAA  C2A  109.78  3.000
 JQ2  H4   CAA  C2A  109.70  3.000
 JQ2  H5   CAA  CBA  109.51  3.000
 JQ2  H4   CAA  CBA  109.38  3.000
 JQ2  C2A  CAA  CBA  112.37  3.000
 JQ2  C1A  C2A  C3A  105.59  3.000
 JQ2  C1A  C2A  CAA  125.71  3.000
 JQ2  C3A  C2A  CAA  128.64  3.000
 JQ2  C4A  C3A  CEA  125.27  3.000
 JQ2  C4A  C3A  C2A  106.11  3.000
 JQ2  CEA  C3A  C2A  128.61  3.000
 JQ2  H7   CEA  H6   106.09  3.000
 JQ2  H7   CEA  CEB  107.94  3.000
 JQ2  H6   CEA  CEB  108.90  3.000
 JQ2  H7   CEA  C3A  109.41  3.000
 JQ2  H6   CEA  C3A  111.11  3.000
 JQ2  CEB  CEA  C3A  113.11  3.000
 JQ2  H9   CEB  H8   107.32  3.000
 JQ2  H9   CEB  N_B  109.73  3.000
 JQ2  H8   CEB  N_B  106.53  3.000
 JQ2  H9   CEB  CEA  109.97  3.000
 JQ2  H8   CEB  CEA  109.57  3.000
 JQ2  N_B  CEB  CEA  113.49  3.000
 JQ2  C1B  N_B  C4B  109.67  3.000
 JQ2  C1B  N_B  CEB  126.52  3.000
 JQ2  C4B  N_B  CEB  122.70  3.000
 JQ2  C3B  C4B  O_B  127.69  3.000
 JQ2  C3B  C4B  N_B  107.02  3.000
 JQ2  O_B  C4B  N_B  125.29  3.000
 JQ2  C2B  C3B  CAB  130.33  3.000
 JQ2  C2B  C3B  C4B  107.89  3.000
 JQ2  CAB  C3B  C4B  121.74  3.000
 JQ2  H11  CAB  H10  106.46  3.000
 JQ2  H11  CAB  CBB  109.63  3.000
 JQ2  H10  CAB  CBB  109.33  3.000
 JQ2  H11  CAB  C3B  109.90  3.000
 JQ2  H10  CAB  C3B  109.21  3.000
 JQ2  CBB  CAB  C3B  112.14  3.000
 JQ2  H14  CBB  H13  107.93  3.000
 JQ2  H14  CBB  H12  107.76  3.000
 JQ2  H13  CBB  H12  108.01  3.000
 JQ2  H14  CBB  CAB  111.22  3.000
 JQ2  H13  CBB  CAB  111.04  3.000
 JQ2  H12  CBB  CAB  110.73  3.000
 JQ2  C1B  C2B  CMB  123.30  3.000
 JQ2  C1B  C2B  C3B  108.28  3.000
 JQ2  CMB  C2B  C3B  128.37  3.000
 JQ2  H17  CMB  H16  107.12  3.000
 JQ2  H17  CMB  H15  107.70  3.000
 JQ2  H16  CMB  H15  108.11  3.000
 JQ2  H17  CMB  C2B  110.77  3.000
 JQ2  H16  CMB  C2B  111.79  3.000
 JQ2  H15  CMB  C2B  111.17  3.000
 JQ2  CHB  C1B  C2B  124.38  3.000
 JQ2  CHB  C1B  N_B  128.49  3.000
 JQ2  C2B  C1B  N_B  107.12  3.000
 JQ2  H19  CHB  C4A  115.15  3.000
 JQ2  H19  CHB  C1B  116.36  3.000
 JQ2  C4A  CHB  C1B  128.48  3.000
 JQ2  N_A  C4A  CHB  120.24  3.000
 JQ2  N_A  C4A  C3A  111.89  3.000
 JQ2  CHB  C4A  C3A  127.83  3.000
 JQ2  C1A  N_A  C4A  106.13  3.000
 JQ2  CHA  C1A  N_A  122.97  3.000
 JQ2  CHA  C1A  C2A  126.77  3.000
 JQ2  N_A  C1A  C2A  110.26  3.000
 JQ2  H22  CHA  C4D  116.80  3.000
 JQ2  H22  CHA  C1A  118.16  3.000
 JQ2  C4D  CHA  C1A  125.04  3.000
 JQ2  C3D  C4D  N_D  107.60  3.000
 JQ2  C3D  C4D  CHA  130.61  3.000
 JQ2  N_D  C4D  CHA  121.79  3.000
 JQ2  H24  N_D  C1D  130.44  3.000
 JQ2  H24  N_D  C4D  118.75  3.000
 JQ2  C1D  N_D  C4D  110.42  3.000
 JQ2  C2D  C3D  CAD  127.01  3.000
 JQ2  CAD  C3D  C4D  125.97  3.000
 JQ2  C2D  C3D  C4D  106.94  3.000
 JQ2  H26  CAD  H25  105.89  3.000
 JQ2  H26  CAD  CBD  109.68  3.000
 JQ2  H25  CAD  CBD  109.64  3.000
 JQ2  H26  CAD  C3D  110.19  3.000
 JQ2  H25  CAD  C3D  109.72  3.000
 JQ2  CBD  CAD  C3D  111.56  3.000
 JQ2  H28  CBD  H27  105.00  3.000
 JQ2  H28  CBD  CGD  108.43  3.000
 JQ2  H27  CBD  CGD  108.48  3.000
 JQ2  H28  CBD  CAD  109.62  3.000
 JQ2  H27  CBD  CAD  109.34  3.000
 JQ2  CGD  CBD  CAD  115.46  3.000
 JQ2  O2D  CGD  O1D  126.49  3.000
 JQ2  O2D  CGD  CBD  115.67  3.000
 JQ2  O1D  CGD  CBD  117.84  3.000
 JQ2  C1D  C2D  CMD  125.84  3.000
 JQ2  CMD  C2D  C3D  126.75  3.000
 JQ2  C1D  C2D  C3D  107.41  3.000
 JQ2  H32  CMD  H31  107.29  3.000
 JQ2  H32  CMD  H30  107.04  3.000
 JQ2  H31  CMD  H30  107.26  3.000
 JQ2  H32  CMD  C2D  111.09  3.000
 JQ2  H31  CMD  C2D  112.12  3.000
 JQ2  H30  CMD  C2D  111.76  3.000
 JQ2  CHD  C1D  C2D  127.71  3.000
 JQ2  C2D  C1D  N_D  107.63  3.000
 JQ2  CHD  C1D  N_D  124.66  3.000
 JQ2  H33  CHD  C4C  116.27  3.000
 JQ2  H33  CHD  C1D  115.31  3.000
 JQ2  C4C  CHD  C1D  128.41  3.000
 JQ2  C3C  C4C  N_C  106.28  3.000
 JQ2  C3C  C4C  CHD  125.68  3.000
 JQ2  N_C  C4C  CHD  128.01  3.000
 JQ2  H18  N_C  C1C  120.63  3.000
 JQ2  H18  N_C  C4C  125.16  3.000
 JQ2  C1C  N_C  C4C  110.74  3.000
 JQ2  C2C  C1C  O_C  128.59  3.000
 JQ2  C2C  C1C  N_C  106.17  3.000
 JQ2  O_C  C1C  N_C  125.23  3.000
 JQ2  C3C  C2C  CMC  128.76  3.000
 JQ2  C3C  C2C  C1C  108.11  3.000
 JQ2  CMC  C2C  C1C  123.13  3.000
 JQ2  H37  CMC  H36  107.05  3.000
 JQ2  H37  CMC  H35  107.78  3.000
 JQ2  H36  CMC  H35  107.82  3.000
 JQ2  H37  CMC  C2C  111.49  3.000
 JQ2  H36  CMC  C2C  111.42  3.000
 JQ2  H35  CMC  C2C  111.09  3.000
 JQ2  CAC  C3C  C2C  126.94  3.000
 JQ2  CAC  C3C  C4C  124.43  3.000
 JQ2  C2C  C3C  C4C  108.62  3.000
 JQ2  H39  CAC  H38  106.27  3.000
 JQ2  H39  CAC  CBC  109.37  3.000
 JQ2  H38  CAC  CBC  109.73  3.000
 JQ2  H39  CAC  C3C  109.04  3.000
 JQ2  H38  CAC  C3C  110.41  3.000
 JQ2  CBC  CAC  C3C  111.86  3.000
 JQ2  H42  CBC  H41  108.01  3.000
 JQ2  H42  CBC  H40  107.74  3.000
 JQ2  H41  CBC  H40  107.91  3.000
 JQ2  H42  CBC  CAC  111.02  3.000
 JQ2  H41  CBC  CAC  110.48  3.000
 JQ2  H40  CBC  CAC  111.53  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
 JQ2  CONST_01  C2D  C1D  N_D  C4D     0.00   0.0  0
 JQ2  CONST_02  C1D  C2D  C3D  C4D     0.00   0.0  0
 JQ2  CONST_03  C2D  C3D  C4D  N_D     0.00   0.0  0
 JQ2  CONST_04  C3D  C2D  C1D  N_D     0.00   0.0  0
 JQ2  CONST_05  C1D  N_D  C4D  C3D     0.00   0.0  0
 JQ2  CONST_06  C2C  C1C  N_C  C4C     0.00   0.0  0
 JQ2  CONST_07  C1D  N_D  C4D  CHA   180.00   0.0  0
 JQ2  CONST_08  C2D  C3D  C4D  CHA   180.00   0.0  0
 JQ2  CONST_09  CHD  C1D  N_D  C4D   180.00   0.0  0
 JQ2  CONST_10  CMD  C2D  C3D  C4D   180.00   0.0  0
 JQ2  CONST_11  CAD  C3D  C4D  N_D   180.00   0.0  0
 JQ2  CONST_12  CMD  C2D  C1D  N_D   180.00   0.0  0
 JQ2  CONST_13  CHD  C1D  C2D  C3D   180.00   0.0  0
 JQ2  CONST_14  C1D  C2D  C3D  CAD   180.00   0.0  0
 JQ2  CONST_15  O_C  C1C  N_C  C4C   180.00   0.0  0
 JQ2  CONST_16  H24  N_D  C4D  C3D   180.00   0.0  0
 JQ2  Var_01    C4D  CHA  C1A  C2A   179.93  30.0  2
 JQ2  Var_02    N_D  C4D  CHA  C1A     0.22  30.0  2
 JQ2  Var_03    C4C  CHD  C1D  N_D    10.90  30.0  3
 JQ2  Var_04    N_C  C4C  CHD  C1D     3.86  30.0  2
 JQ2  Var_05    C3A  C2A  CAA  CBA    95.64  30.0  1
 JQ2  Var_06    CBB  CAB  C3B  C4B   -81.13  30.0  2
 JQ2  Var_07    CBD  CAD  C3D  C4D    93.23  30.0  2
 JQ2  Var_08    CBC  CAC  C3C  C4C   -83.20  30.0  3
 JQ2  Var_09    H15  CMB  C2B  C3B    10.12  30.0  3
 JQ2  Var_10    H30  CMD  C2D  C3D    94.78  30.0  2
 JQ2  Var_11    H35  CMC  C2C  C1C     1.64  30.0  3
 JQ2  Var_12    C2A  CAA  CBA  CGA  -179.69  30.0  3
 JQ2  Var_13    CGD  CBD  CAD  C3D   179.47  30.0  1
 JQ2  Var_14    H12  CBB  CAB  C3B   177.61  30.0  3
 JQ2  Var_15    H40  CBC  CAC  C3C    60.36  30.0  3
 JQ2  Var_16    CAA  CBA  CGA  O2A  -176.63  30.0  3
 JQ2  Var_17    O1D  CGD  CBD  CAD     0.38  30.0  3

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
 JQ2  plan-1  CHA  0.020
 JQ2  plan-1  C4D  0.020
 JQ2  plan-1  N_D  0.020
 JQ2  plan-1  C3D  0.020
 JQ2  plan-1  CAD  0.020
 JQ2  plan-1  C2D  0.020
 JQ2  plan-1  CMD  0.020
 JQ2  plan-1  C1D  0.020
 JQ2  plan-1  CHD  0.020
 JQ2  plan-1  H24  0.020
 JQ2  plan-2  CHD  0.020
 JQ2  plan-2  C4C  0.020
 JQ2  plan-2  N_C  0.020
 JQ2  plan-2  C1C  0.020
 JQ2  plan-2  O_C  0.020
 JQ2  plan-2  C2C  0.020
 JQ2  plan-2  CMC  0.020
 JQ2  plan-2  C3C  0.020
 JQ2  plan-2  CAC  0.020
 JQ2  plan-2  H18  0.020
 JQ2  plan-3  CAA  0.020
 JQ2  plan-3  C2A  0.020
 JQ2  plan-3  C3A  0.020
 JQ2  plan-3  CEA  0.020
 JQ2  plan-3  CHB  0.020
 JQ2  plan-3  C4A  0.020
 JQ2  plan-3  N_A  0.020
 JQ2  plan-3  C1A  0.020
 JQ2  plan-3  CHA  0.020
 JQ2  plan-4  CEB  0.020
 JQ2  plan-4  N_B  0.020
 JQ2  plan-4  C4B  0.020
 JQ2  plan-4  O_B  0.020
 JQ2  plan-4  C3B  0.020
 JQ2  plan-4  CAB  0.020
 JQ2  plan-4  C2B  0.020
 JQ2  plan-4  CMB  0.020
 JQ2  plan-4  C1B  0.020
 JQ2  plan-4  CHB  0.020
 JQ2  plan-5  O2A  0.020
 JQ2  plan-5  CGA  0.020
 JQ2  plan-5  O1A  0.020
 JQ2  plan-5  CBA  0.020
 JQ2  plan-6  CBD  0.020
 JQ2  plan-6  CGD  0.020
 JQ2  plan-6  O1D  0.020
 JQ2  plan-6  O2D  0.020

