# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 23:43:33 2021
#   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  82  44  .  2021-08-12  2022-11-17
;
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  OH1   0  -0.589  32.8318  20.7777  21.2136
 JQ2  CGA  C  C     0   0.538  32.2206  20.1652  22.2239
 JQ2  O1A  O  O     0  -0.440  31.8582  19.0167  22.1711
 JQ2  CBA  C  CH2   0  -0.548  32.0564  21.0669  23.4160
 JQ2  CAA  C  CH2   0  -0.558  31.2794  22.3542  23.0949
 JQ2  C2A  C  C     0   0.062  29.9641  22.0801  22.4450
 JQ2  C3A  C  C     0  -0.038  29.6072  22.2725  21.1438
 JQ2  CEA  C  CH2   0  -0.541  30.3826  22.8880  20.0307
 JQ2  CEB  C  CH2   0  -0.317  30.2832  22.0994  18.7313
 JQ2  N_B  N  NT    0  -0.620  29.0156  22.2678  18.0533
 JQ2  C4B  C  C     0   0.528  28.9166  22.4852  16.6945
 JQ2  O_B  O  O     0  -0.449  29.8503  22.7148  15.9508
 JQ2  C3B  C  C     0  -0.054  27.4874  22.3694  16.3417
 JQ2  CAB  C  CH2   0  -0.519  26.9962  22.6222  14.9605
 JQ2  CBB  C  CH3   0  -0.658  26.7237  24.1052  14.7070
 JQ2  C2B  C  C     0   0.015  26.8087  22.0650  17.4621
 JQ2  CMB  C  CH3   0  -0.775  25.3439  21.8746  17.6285
 JQ2  C1B  C  C     0   0.410  27.7623  22.0028  18.5745
 JQ2  CHB  C  C1    0  -0.441  27.4198  21.7486  19.8552
 JQ2  C4A  C  C     0   0.373  28.2493  21.7726  21.0247
 JQ2  N_A  N  N     0  -0.582  27.7889  21.3274  22.1740
 JQ2  C1A  C  C     0   0.291  28.8068  21.4891  23.0879
 JQ2  CHA  C  C1    0  -0.486  28.6772  21.1338  24.4064
 JQ2  C4D  C  CR5   0   0.361  27.5265  20.5605  24.9825
 JQ2  N_D  N  NR15  0  -0.760  26.3856  20.3352  24.2715
 JQ2  C3D  C  CR5   0   0.056  27.2964  20.1188  26.2964
 JQ2  CAD  C  CH2   0  -0.566  28.3025  20.1186  27.3984
 JQ2  CBD  C  CH2   0  -0.554  29.2129  18.8858  27.3164
 JQ2  CGD  C  C     0   0.537  30.2983  18.8310  28.3575
 JQ2  O1D  O  O     0  -0.444  31.4362  18.4960  28.1388
 JQ2  O2D  O  OH1   0  -0.590  29.8630  19.1679  29.5662
 JQ2  C2D  C  CR5   0  -0.051  25.9872  19.6309  26.3468
 JQ2  CMD  C  CH3   0  -0.755  25.2995  19.0188  27.5198
 JQ2  C1D  C  CR5   0   0.404  25.4382  19.7829  25.0600
 JQ2  CHD  C  C1    0  -0.458  24.1206  19.4489  24.6173
 JQ2  C4C  C  C     0   0.427  23.6801  19.3386  23.3448
 JQ2  N_C  N  NH1   0  -0.784  24.4257  19.4313  22.1802
 JQ2  C1C  C  C     0   0.512  23.6263  19.2419  21.0763
 JQ2  O_C  O  O     0  -0.443  24.0118  19.2064  19.9234
 JQ2  C2C  C  C     0  -0.108  22.2496  19.0926  21.5847
 JQ2  CMC  C  CH3   0  -0.734  21.0947  18.9361  20.6658
 JQ2  C3C  C  C     0   0.077  22.2924  19.1273  22.9324
 JQ2  CAC  C  CH2   0  -0.551  21.1505  19.0658  23.8896
 JQ2  CBC  C  CH3   0  -0.657  20.6677  20.4572  24.3026
 JQ2  H1   H  HOH1  0   0.480  32.9306  20.1685  20.4669
 JQ2  H2   H  HCH2  0   0.255  31.5580  20.4969  24.1990
 JQ2  H3   H  HCH2  0   0.289  33.0475  21.3333  23.7931
 JQ2  H4   H  HCH2  0   0.267  31.8833  22.9994  22.4565
 JQ2  H5   H  HCH2  0   0.272  31.1403  22.9003  24.0309
 JQ2  H6   H  HCH2  0   0.262  31.4352  22.9584  20.3046
 JQ2  H7   H  HCH2  0   0.260  30.0441  23.9130  19.8483
 JQ2  H8   H  HCH2  0   0.252  30.4618  21.0370  18.9214
 JQ2  H9   H  HCH2  0   0.272  31.0528  22.4362  18.0398
 JQ2  H10  H  HCH2  0   0.246  26.0854  22.0493  14.7773
 JQ2  H11  H  HCH2  0   0.247  27.7378  22.2624  14.2441
 JQ2  H12  H  HCH3  0   0.235  26.3922  24.2654  13.6809
 JQ2  H13  H  HCH3  0   0.228  25.9464  24.4799  15.3736
 JQ2  H14  H  HCH3  0   0.228  27.6193  24.7064  14.8656
 JQ2  H15  H  HCH3  0   0.259  25.1115  20.9791  18.2060
 JQ2  H16  H  HCH3  0   0.261  24.8983  22.7216  18.1536
 JQ2  H17  H  HCH3  0   0.260  24.8474  21.7861  16.6638
 JQ2  H19  H  H     0   0.261  26.3818  21.4958  20.0350
 JQ2  H22  H  H     0   0.271  29.5162  21.2993  25.0725
 JQ2  H24  H  HNR5  0   0.415  26.3146  20.6819  23.3182
 JQ2  H25  H  HCH2  0   0.265  28.9099  21.0257  27.3539
 JQ2  H26  H  HCH2  0   0.269  27.7879  20.1408  28.3596
 JQ2  H27  H  HCH2  0   0.289  28.6084  17.9791  27.4211
 JQ2  H28  H  HCH2  0   0.267  29.6878  18.8277  26.3365
 JQ2  H29  H  HOH1  0   0.483  30.5835  19.0973  30.2105
 JQ2  H30  H  HCH3  0   0.251  25.4389  17.9362  27.5505
 JQ2  H31  H  HCH3  0   0.251  25.6825  19.4202  28.4576
 JQ2  H32  H  HCH3  0   0.248  24.2252  19.2036  27.5034
 JQ2  H33  H  H     0   0.268  23.3930  19.2746  25.3995
 JQ2  H35  H  HCH3  0   0.250  20.1629  18.7864  21.2077
 JQ2  H36  H  HCH3  0   0.253  20.9755  19.8183  20.0336
 JQ2  H37  H  HCH3  0   0.252  21.2364  18.0849  19.9978
 JQ2  H38  H  HCH2  0   0.261  20.3274  18.5153  23.4322
 JQ2  H39  H  HCH2  0   0.251  21.4373  18.4977  24.7776
 JQ2  H40  H  HCH3  0   0.239  19.8481  20.3806  25.0166
 JQ2  H41  H  HCH3  0   0.230  21.4662  21.0342  24.7689
 JQ2  H42  H  HCH3  0   0.231  20.3109  21.0189  23.4392
 JQ2  H18  H  HNH1  0   0.401  25.4253  19.3116  22.1232

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    1.477  0.020  1.477
 JQ2  C3B  C2B  double    1.345  0.020  1.345
 JQ2  C4B  N_B  single    1.380  0.020  1.380
 JQ2  CMB  C2B  single    1.487  0.020  1.487
 JQ2  C2B  C1B  single    1.467  0.020  1.467
 JQ2  N_B  C1B  single    1.383  0.020  1.383
 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    1.434  0.020  1.434
 JQ2  CEA  C3A  single    1.490  0.020  1.490
 JQ2  C4A  C3A  single    1.452  0.020  1.452
 JQ2  C4A  N_A  double    1.316  0.020  1.316
 JQ2  O_C  C1C  double    1.216  0.020  1.216
 JQ2  C3A  C2A  double    1.363  0.020  1.363
 JQ2  O1A  CGA  double    1.205  0.020  1.205
 JQ2  N_A  C1A  single    1.377  0.020  1.377
 JQ2  O2A  CGA  single    1.330  0.020  1.330
 JQ2  C1C  C2C  single    1.475  0.020  1.475
 JQ2  C1C  N_C  single    1.376  0.020  1.376
 JQ2  CGA  CBA  single    1.504  0.020  1.504
 JQ2  C2A  C1A  single    1.450  0.020  1.450
 JQ2  C2A  CAA  single    1.492  0.020  1.492
 JQ2  CMC  C2C  single    1.484  0.020  1.484
 JQ2  C2C  C3C  double    1.349  0.020  1.349
 JQ2  C1A  CHA  double    1.372  0.020  1.372
 JQ2  N_C  C4C  single    1.386  0.020  1.386
 JQ2  CAA  CBA  single    1.537  0.020  1.537
 JQ2  C3C  C4C  single    1.463  0.020  1.463
 JQ2  C3C  CAC  single    1.491  0.020  1.491
 JQ2  C4C  CHD  double    1.351  0.020  1.351
 JQ2  CHA  C4D  single    1.409  0.020  1.409
 JQ2  N_D  C4D  aromatic  1.363  0.020  1.363
 JQ2  N_D  C1D  aromatic  1.351  0.020  1.351
 JQ2  C4D  C3D  aromatic  1.405  0.020  1.405
 JQ2  CHD  C1D  single    1.430  0.020  1.430
 JQ2  C1D  C2D  aromatic  1.407  0.020  1.407
 JQ2  CAC  CBC  single    1.530  0.020  1.530
 JQ2  C3D  C2D  aromatic  1.398  0.020  1.398
 JQ2  C3D  CAD  single    1.492  0.020  1.492
 JQ2  C2D  CMD  single    1.491  0.020  1.491
 JQ2  CBD  CAD  single    1.535  0.020  1.535
 JQ2  CBD  CGD  single    1.505  0.020  1.505
 JQ2  O1D  CGD  double    1.206  0.020  1.206
 JQ2  CGD  O2D  single    1.328  0.020  1.328
 JQ2  O2A  H1   single    0.850  0.020  0.980
 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  O2D  H29  single    0.850  0.020  0.980
 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  H1   O2A  CGA  110.04  3.000
 JQ2  CBA  CGA  O1A  124.98  3.000
 JQ2  CBA  CGA  O2A  112.10  3.000
 JQ2  O1A  CGA  O2A  122.92  3.000
 JQ2  H3   CBA  H2   107.12  3.000
 JQ2  H3   CBA  CAA  109.04  3.000
 JQ2  H2   CBA  CAA  110.92  3.000
 JQ2  H3   CBA  CGA  108.70  3.000
 JQ2  H2   CBA  CGA  107.82  3.000
 JQ2  CAA  CBA  CGA  113.06  3.000
 JQ2  H5   CAA  H4   106.04  3.000
 JQ2  H5   CAA  C2A  110.65  3.000
 JQ2  H4   CAA  C2A  110.00  3.000
 JQ2  H5   CAA  CBA  107.69  3.000
 JQ2  H4   CAA  CBA  109.75  3.000
 JQ2  C2A  CAA  CBA  112.49  3.000
 JQ2  C1A  C2A  C3A  105.78  3.000
 JQ2  C1A  C2A  CAA  125.82  3.000
 JQ2  C3A  C2A  CAA  128.36  3.000
 JQ2  C4A  C3A  CEA  124.60  3.000
 JQ2  C4A  C3A  C2A  105.94  3.000
 JQ2  CEA  C3A  C2A  129.45  3.000
 JQ2  H7   CEA  H6   106.26  3.000
 JQ2  H7   CEA  CEB  108.81  3.000
 JQ2  H6   CEA  CEB  108.11  3.000
 JQ2  H7   CEA  C3A  110.52  3.000
 JQ2  H6   CEA  C3A  109.97  3.000
 JQ2  CEB  CEA  C3A  112.92  3.000
 JQ2  H9   CEB  H8   107.19  3.000
 JQ2  H9   CEB  N_B  106.60  3.000
 JQ2  H8   CEB  N_B  109.71  3.000
 JQ2  H9   CEB  CEA  109.62  3.000
 JQ2  H8   CEB  CEA  110.12  3.000
 JQ2  N_B  CEB  CEA  113.36  3.000
 JQ2  C1B  N_B  C4B  109.65  3.000
 JQ2  C1B  N_B  CEB  126.50  3.000
 JQ2  C4B  N_B  CEB  122.86  3.000
 JQ2  C3B  C4B  O_B  127.74  3.000
 JQ2  C3B  C4B  N_B  107.01  3.000
 JQ2  O_B  C4B  N_B  125.25  3.000
 JQ2  C2B  C3B  CAB  130.19  3.000
 JQ2  C2B  C3B  C4B  107.89  3.000
 JQ2  CAB  C3B  C4B  121.88  3.000
 JQ2  H11  CAB  H10  106.48  3.000
 JQ2  H11  CAB  CBB  109.38  3.000
 JQ2  H10  CAB  CBB  109.43  3.000
 JQ2  H11  CAB  C3B  109.20  3.000
 JQ2  H10  CAB  C3B  110.01  3.000
 JQ2  CBB  CAB  C3B  112.19  3.000
 JQ2  H14  CBB  H13  107.89  3.000
 JQ2  H14  CBB  H12  107.80  3.000
 JQ2  H13  CBB  H12  107.95  3.000
 JQ2  H14  CBB  CAB  111.37  3.000
 JQ2  H13  CBB  CAB  111.03  3.000
 JQ2  H12  CBB  CAB  110.66  3.000
 JQ2  C1B  C2B  CMB  123.40  3.000
 JQ2  C1B  C2B  C3B  108.27  3.000
 JQ2  CMB  C2B  C3B  128.28  3.000
 JQ2  H17  CMB  H16  107.65  3.000
 JQ2  H17  CMB  H15  107.78  3.000
 JQ2  H16  CMB  H15  107.18  3.000
 JQ2  H17  CMB  C2B  111.14  3.000
 JQ2  H16  CMB  C2B  110.89  3.000
 JQ2  H15  CMB  C2B  111.99  3.000
 JQ2  CHB  C1B  C2B  124.24  3.000
 JQ2  CHB  C1B  N_B  128.58  3.000
 JQ2  C2B  C1B  N_B  107.17  3.000
 JQ2  H19  CHB  C4A  115.01  3.000
 JQ2  H19  CHB  C1B  116.39  3.000
 JQ2  C4A  CHB  C1B  128.59  3.000
 JQ2  N_A  C4A  CHB  120.29  3.000
 JQ2  N_A  C4A  C3A  111.85  3.000
 JQ2  CHB  C4A  C3A  127.85  3.000
 JQ2  C1A  N_A  C4A  106.34  3.000
 JQ2  CHA  C1A  N_A  122.52  3.000
 JQ2  CHA  C1A  C2A  127.39  3.000
 JQ2  N_A  C1A  C2A  110.09  3.000
 JQ2  H22  CHA  C4D  116.30  3.000
 JQ2  H22  CHA  C1A  118.56  3.000
 JQ2  C4D  CHA  C1A  125.14  3.000
 JQ2  C3D  C4D  N_D  107.38  3.000
 JQ2  C3D  C4D  CHA  130.10  3.000
 JQ2  N_D  C4D  CHA  122.52  3.000
 JQ2  H24  N_D  C1D  129.62  3.000
 JQ2  H24  N_D  C4D  119.41  3.000
 JQ2  C1D  N_D  C4D  110.50  3.000
 JQ2  C2D  C3D  CAD  127.21  3.000
 JQ2  CAD  C3D  C4D  125.46  3.000
 JQ2  C2D  C3D  C4D  107.26  3.000
 JQ2  H26  CAD  H25  106.33  3.000
 JQ2  H26  CAD  CBD  110.08  3.000
 JQ2  H25  CAD  CBD  109.57  3.000
 JQ2  H26  CAD  C3D  109.44  3.000
 JQ2  H25  CAD  C3D  110.16  3.000
 JQ2  CBD  CAD  C3D  111.14  3.000
 JQ2  H28  CBD  H27  106.39  3.000
 JQ2  H28  CBD  CGD  107.80  3.000
 JQ2  H27  CBD  CGD  107.58  3.000
 JQ2  H28  CBD  CAD  110.44  3.000
 JQ2  H27  CBD  CAD  109.42  3.000
 JQ2  CGD  CBD  CAD  114.84  3.000
 JQ2  O2D  CGD  O1D  123.01  3.000
 JQ2  O2D  CGD  CBD  112.58  3.000
 JQ2  O1D  CGD  CBD  124.40  3.000
 JQ2  H29  O2D  CGD  110.05  3.000
 JQ2  C1D  C2D  CMD  125.71  3.000
 JQ2  CMD  C2D  C3D  127.12  3.000
 JQ2  C1D  C2D  C3D  107.14  3.000
 JQ2  H32  CMD  H31  107.27  3.000
 JQ2  H32  CMD  H30  107.12  3.000
 JQ2  H31  CMD  H30  107.23  3.000
 JQ2  H32  CMD  C2D  111.90  3.000
 JQ2  H31  CMD  C2D  111.32  3.000
 JQ2  H30  CMD  C2D  111.73  3.000
 JQ2  CHD  C1D  C2D  128.14  3.000
 JQ2  C2D  C1D  N_D  107.71  3.000
 JQ2  CHD  C1D  N_D  124.14  3.000
 JQ2  H33  CHD  C4C  116.64  3.000
 JQ2  H33  CHD  C1D  115.68  3.000
 JQ2  C4C  CHD  C1D  127.68  3.000
 JQ2  C3C  C4C  N_C  106.45  3.000
 JQ2  C3C  C4C  CHD  125.91  3.000
 JQ2  N_C  C4C  CHD  127.63  3.000
 JQ2  H18  N_C  C1C  120.94  3.000
 JQ2  H18  N_C  C4C  124.96  3.000
 JQ2  C1C  N_C  C4C  110.63  3.000
 JQ2  C2C  C1C  O_C  128.29  3.000
 JQ2  C2C  C1C  N_C  106.24  3.000
 JQ2  O_C  C1C  N_C  125.48  3.000
 JQ2  C3C  C2C  CMC  130.24  3.000
 JQ2  C3C  C2C  C1C  108.19  3.000
 JQ2  CMC  C2C  C1C  121.57  3.000
 JQ2  H37  CMC  H36  106.86  3.000
 JQ2  H37  CMC  H35  107.98  3.000
 JQ2  H36  CMC  H35  107.82  3.000
 JQ2  H37  CMC  C2C  111.11  3.000
 JQ2  H36  CMC  C2C  110.99  3.000
 JQ2  H35  CMC  C2C  111.87  3.000
 JQ2  CAC  C3C  C2C  128.02  3.000
 JQ2  CAC  C3C  C4C  123.46  3.000
 JQ2  C2C  C3C  C4C  108.39  3.000
 JQ2  H39  CAC  H38  106.05  3.000
 JQ2  H39  CAC  CBC  109.66  3.000
 JQ2  H38  CAC  CBC  109.52  3.000
 JQ2  H39  CAC  C3C  110.01  3.000
 JQ2  H38  CAC  C3C  109.24  3.000
 JQ2  CBC  CAC  C3C  112.18  3.000
 JQ2  H42  CBC  H41  107.81  3.000
 JQ2  H42  CBC  H40  108.00  3.000
 JQ2  H41  CBC  H40  107.93  3.000
 JQ2  H42  CBC  CAC  110.99  3.000
 JQ2  H41  CBC  CAC  111.46  3.000
 JQ2  H40  CBC  CAC  110.51  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  CONST_18  H1   O2A  CGA  O1A     0.00   0.0  0
 JQ2  CONST_19  H29  O2D  CGD  CBD   180.00   0.0  0
 JQ2  Var_01    C4D  CHA  C1A  C2A  -179.98   0.0  2
 JQ2  Var_02    N_C  C4C  CHD  C1D     4.97   0.0  2
 JQ2  Var_03    N_D  C4D  CHA  C1A    -2.09  30.0  2
 JQ2  Var_04    C4C  CHD  C1D  N_D    15.63  30.0  2
 JQ2  Var_05    C3A  C2A  CAA  CBA  -107.06  30.0  2
 JQ2  Var_06    CBB  CAB  C3B  C4B   -85.37  30.0  3
 JQ2  Var_07    CBD  CAD  C3D  C4D   -82.14  30.0  2
 JQ2  Var_08    CBC  CAC  C3C  C4C    81.35  30.0  3
 JQ2  Var_09    H15  CMB  C2B  C3B   133.67  30.0  3
 JQ2  Var_10    H30  CMD  C2D  C3D   -90.31  30.0  2
 JQ2  Var_11    H35  CMC  C2C  C1C   177.00  30.0  3
 JQ2  Var_12    C2A  CAA  CBA  CGA    53.23  30.0  3
 JQ2  Var_13    CGD  CBD  CAD  C3D   177.57  30.0  1
 JQ2  Var_14    H12  CBB  CAB  C3B   178.42  30.0  3
 JQ2  Var_15    H40  CBC  CAC  C3C  -178.83  30.0  3
 JQ2  Var_16    CAA  CBA  CGA  O2A    57.40  30.0  3
 JQ2  Var_17    O1D  CGD  CBD  CAD  -137.85  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  CEB  0.020
 JQ2  plan-2  N_B  0.020
 JQ2  plan-2  C4B  0.020
 JQ2  plan-2  O_B  0.020
 JQ2  plan-2  C3B  0.020
 JQ2  plan-2  CAB  0.020
 JQ2  plan-2  C2B  0.020
 JQ2  plan-2  CMB  0.020
 JQ2  plan-2  C1B  0.020
 JQ2  plan-2  CHB  0.020
 JQ2  plan-2  C4A  0.020
 JQ2  plan-2  H19  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-3  C4D  0.020
 JQ2  plan-3  H22  0.020
 JQ2  plan-4  C1D  0.020
 JQ2  plan-4  CHD  0.020
 JQ2  plan-4  C4C  0.020
 JQ2  plan-4  N_C  0.020
 JQ2  plan-4  C1C  0.020
 JQ2  plan-4  O_C  0.020
 JQ2  plan-4  C2C  0.020
 JQ2  plan-4  CMC  0.020
 JQ2  plan-4  C3C  0.020
 JQ2  plan-4  CAC  0.020
 JQ2  plan-4  H33  0.020
 JQ2  plan-4  H18  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-5  H1   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
 JQ2  plan-6  H29  0.020

