# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 23:33:32 2020
#   Inital geometry file: a 277 line input string
#   Ligand name: 3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@]\1(CC(O)=O)[C@H](CCC(O)=O)/C2=C/C3=N\C(=C/c4[nH]c(Cc5[nH]c(/C=C\1N2)c(CC(O)=O)c5CCC(O)=O)c(CCC(O)=O)c4CC(O)=O)[C@@H](CCC(O)=O)[C@]3(C)CC(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
 PQ2  PQ2  '3,3',3'',3'''-[(7S,8S,12S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-7,8,12,13,20,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid'  ligand  102  62  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PQ2
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
 PQ2  NB   N  N      0  -0.562  -1.4302   0.9277  -0.1048
 PQ2  ND   N  NR15   0  -0.747   1.4895  -1.7748  -1.8376
 PQ2  C1A  C  CR5    0   0.396  -1.1219  -3.2439  -1.2057
 PQ2  C1B  C  CR5    0   0.346  -2.7064   0.6781  -0.0101
 PQ2  C1C  C  CR5    0   0.298   1.1976   2.5071  -0.4332
 PQ2  C1D  C  CR5    0   0.222   2.7547  -1.2961  -1.6408
 PQ2  C2A  C  CR5    0  -0.109  -2.4284  -3.9273  -1.5382
 PQ2  C2B  C  CR5    0  -0.119  -3.5435   1.8928   0.3554
 PQ2  C2C  C  CR5    0   0.078   2.3618   3.2468  -0.5875
 PQ2  C2D  C  CR5    0  -0.003   3.4245  -2.1930  -0.8430
 PQ2  C3A  C  CR15   0  -0.295  -3.4565  -3.0780  -0.7496
 PQ2  C3B  C  CR15   0  -0.326  -2.4571   2.8168   0.9464
 PQ2  C3C  C  CR5    0   0.035   3.3000   2.4175  -1.2611
 PQ2  C3D  C  CR5    0   0.052   2.5288  -3.2721  -0.5735
 PQ2  C4A  C  CR5    0   0.448  -2.7650  -1.7460  -0.6244
 PQ2  C4B  C  CR5    0   0.306  -1.2054   2.2429   0.3054
 PQ2  C4C  C  CR5    0   0.264   2.6851   1.2051  -1.4903
 PQ2  C4D  C  CR5    0   0.353   1.3429  -2.9925  -1.2165
 PQ2  CAA  C  CH2    0  -0.398  -4.8893  -3.0789  -1.2785
 PQ2  CAB  C  CH2    0  -0.390  -2.6279   4.3251   0.7956
 PQ2  CAC  C  CH2    0  -0.530   4.6958   2.7925  -1.6500
 PQ2  CAD  C  CH2    0  -0.515   4.8077  -2.0077  -0.3044
 PQ2  CBA  C  CH2    0  -0.612  -5.9487  -2.8801  -0.2000
 PQ2  CBB  C  CH2    0  -0.639  -3.8073   4.9167   1.5523
 PQ2  CBC  C  CH2    0  -0.586   5.7011   2.6374  -0.5101
 PQ2  CBD  C  CH2    0  -0.576   4.8339  -1.1233   0.9408
 PQ2  CCA  C  C      0   0.415  -7.4062  -3.0016  -0.6830
 PQ2  CCB  C  C      0   0.401  -3.8660   6.4560   1.5893
 PQ2  CCC  C  C      0   0.347   7.1114   3.1643  -0.8079
 PQ2  CCD  C  C      0   0.382   6.2226  -0.8724   1.5441
 PQ2  CDA  C  CH2    0  -0.574  -2.4559  -5.4121  -1.1992
 PQ2  CDB  C  CH2    0  -0.579  -4.7107   1.5861   1.2897
 PQ2  CDC  C  CH2    0  -0.706   2.5575   4.6678  -0.1886
 PQ2  CDD  C  CH2    0  -0.765   2.8162  -4.5018   0.2140
 PQ2  CDE  C  C      0   0.448   2.7039  -4.4024   1.7526
 PQ2  CEA  C  C      0   0.473  -2.0698  -5.8532   0.2257
 PQ2  CEB  C  C      0   0.442  -4.4141   0.7779   2.5651
 PQ2  CEC  C  C      0   0.455   3.0038   4.9558   1.2654
 PQ2  CHA  C  C1     0  -0.459   0.1101  -3.7505  -1.3359
 PQ2  CHB  C  C1     0  -0.421  -3.3476  -0.5621  -0.2957
 PQ2  CHC  C  C1     0  -0.498  -0.0435   2.9149   0.1670
 PQ2  CHD  C  CH2    0  -0.528   3.1875   0.0038  -2.2268
 PQ2  CMA  C  CH3    0  -0.639  -2.6431  -3.7637  -3.0526
 PQ2  CMB  C  CH3    0  -0.692  -4.0913   2.4523  -0.9666
 PQ2  NA   N  NR15   0  -0.739  -1.4427  -1.9509  -0.8226
 PQ2  NC   N  NR15   0  -0.733   1.4215   1.2774  -0.9870
 PQ2  O1A  O  O      0  -0.501  -7.6117  -3.5891  -1.7646
 PQ2  O1B  O  OC    -1  -0.539  -4.8801   6.9478   2.1303
 PQ2  O1C  O  OC    -1  -0.772   7.8293   3.4378   0.1777
 PQ2  O1D  O  O      0  -0.657   7.2113  -0.9817   0.7902
 PQ2  O2A  O  OC    -1  -0.743  -8.2781  -2.5178   0.0684
 PQ2  O2B  O  O      0  -0.674  -2.9179   7.0939   1.0904
 PQ2  O2C  O  O      0  -0.393   7.4513   3.2622  -2.0069
 PQ2  O2D  O  OC    -1  -0.610   6.2564  -0.5541   2.7534
 PQ2  O3A  O  OC    -1  -0.747  -1.8453  -7.0759   0.3555
 PQ2  O3B  O  O      0  -0.465  -3.2491   0.3827   2.7617
 PQ2  O3C  O  O      0  -0.672   3.2865   3.9977   2.0049
 PQ2  O3D  O  O      0  -0.554   2.3625  -3.3201   2.2582
 PQ2  O4A  O  O      0  -0.579  -2.0352  -5.0001   1.1315
 PQ2  O4B  O  OC    -1  -0.783  -5.3949   0.5850   3.3153
 PQ2  O4C  O  OC    -1  -0.578   3.0466   6.1686   1.5691
 PQ2  O4D  O  OC    -1  -0.714   2.9701  -5.4582   2.3691
 PQ2  H1   H  HCH2   0   0.201  -5.0047  -2.3327  -2.0695
 PQ2  H2   H  HCH2   0   0.232  -5.0852  -4.0453  -1.7478
 PQ2  H3   H  HCH2   0   0.247  -1.7229   4.8093   1.1690
 PQ2  H4   H  HCH2   0   0.214  -2.6859   4.5972  -0.2622
 PQ2  H5   H  HCH2   0   0.188   5.0235   2.2014  -2.5084
 PQ2  H6   H  HCH2   0   0.235   4.7056   3.8307  -1.9969
 PQ2  H7   H  HCH2   0   0.226   5.2460  -2.9829  -0.0713
 PQ2  H8   H  HCH2   0   0.201   5.4534  -1.5666  -1.0686
 PQ2  H9   H  HCH2   0   0.232  -5.7965  -3.6374   0.5802
 PQ2  H10  H  HCH2   0   0.200  -5.8319  -1.9214   0.3118
 PQ2  H11  H  HCH2   0   0.225  -4.7569   4.5654   1.1385
 PQ2  H12  H  HCH2   0   0.208  -3.7997   4.5564   2.5885
 PQ2  H13  H  HCH2   0   0.176   5.3037   3.1098   0.3917
 PQ2  H14  H  HCH2   0   0.223   5.7923   1.5735  -0.2573
 PQ2  H15  H  HCH2   0   0.253   4.4059  -0.1467   0.6791
 PQ2  H16  H  HCH2   0   0.224   4.1666  -1.5493   1.6929
 PQ2  H17  H  HCH2   0   0.280  -3.4664  -5.7871  -1.4075
 PQ2  H18  H  HCH2   0   0.242  -1.8136  -5.9463  -1.9065
 PQ2  H19  H  HCH2   0   0.213  -5.1865   2.5270   1.5832
 PQ2  H20  H  HCH2   0   0.249  -5.4916   1.0554   0.7318
 PQ2  H21  H  HCH2   0   0.207   3.3019   5.1302  -0.8472
 PQ2  H22  H  HCH2   0   0.231   1.6414   5.2413  -0.3666
 PQ2  H23  H  HCH2   0   0.228   2.1455  -5.3070  -0.1055
 PQ2  H24  H  HCH2   0   0.233   3.8239  -4.8658  -0.0167
 PQ2  H25  H  H      0   0.216   0.1868  -4.8080  -1.5623
 PQ2  H26  H  H      0   0.237  -4.4185  -0.5848  -0.1650
 PQ2  H27  H  H      0   0.220  -0.0283   3.9317   0.5397
 PQ2  H28  H  HCH2   0   0.271   4.2777   0.0390  -2.2402
 PQ2  H29  H  HCH3   0   0.248  -1.8336  -4.2439  -3.6037
 PQ2  H30  H  HCH3   0   0.237  -3.5790  -4.2271  -3.3681
 PQ2  H31  H  HCH3   0   0.189  -2.6740  -2.7142  -3.3537
 PQ2  H32  H  HCH3   0   0.249  -4.7256   1.7176  -1.4666
 PQ2  H33  H  HCH3   0   0.278  -4.6986   3.3428  -0.7947
 PQ2  H34  H  HCH3   0   0.192  -3.2880   2.7208  -1.6555
 PQ2  H35  H  HNR5   0   0.364  -0.7752  -1.2176  -0.6299
 PQ2  H36  H  HNR5   0   0.373   0.7266   0.5492  -0.9954
 PQ2  H46  H  HCR5   0   0.255  -3.4639  -3.4899   0.2651
 PQ2  H47  H  HCR5   0   0.248  -2.4011   2.5884   2.0171
 PQ2  H48  H  HCH2   0   0.261   2.8778   0.0519  -3.2795
 PQ2  H45  H  HNR5   0   0.354   0.8702  -1.4407  -2.5589

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
 PQ2  O2B  CCB  deloc     1.247  0.020  1.247
 PQ2  CCB  O1B  deloc     1.250  0.020  1.250
 PQ2  CCB  CBB  single    1.541  0.020  1.541
 PQ2  O3B  CEB  deloc     1.246  0.020  1.246
 PQ2  CBB  CAB  single    1.521  0.020  1.521
 PQ2  O4B  CEB  deloc     1.250  0.020  1.250
 PQ2  CEB  CDB  single    1.539  0.020  1.539
 PQ2  CAB  C3B  single    1.525  0.020  1.525
 PQ2  O3C  CEC  deloc     1.243  0.020  1.243
 PQ2  C3B  C2B  single    1.544  0.020  1.544
 PQ2  C3B  C4B  single    1.519  0.020  1.519
 PQ2  CMB  C2B  single    1.536  0.020  1.536
 PQ2  CDB  C2B  single    1.526  0.020  1.526
 PQ2  C2B  C1B  single    1.520  0.020  1.520
 PQ2  CEC  O4C  deloc     1.251  0.020  1.251
 PQ2  CEC  CDC  single    1.548  0.020  1.548
 PQ2  C4B  CHC  double    1.349  0.020  1.349
 PQ2  C4B  NB   single    1.396  0.020  1.396
 PQ2  CHC  C1C  single    1.438  0.020  1.438
 PQ2  CDC  C2C  single    1.489  0.020  1.489
 PQ2  C1B  NB   double    1.304  0.020  1.304
 PQ2  C1B  CHB  single    1.425  0.020  1.425
 PQ2  C1C  C2C  aromatic  1.388  0.020  1.388
 PQ2  C1C  NC   aromatic  1.367  0.020  1.367
 PQ2  C2C  C3C  aromatic  1.422  0.020  1.422
 PQ2  CHB  C4A  double    1.360  0.020  1.360
 PQ2  NC   C4C  aromatic  1.362  0.020  1.362
 PQ2  C3C  C4C  aromatic  1.379  0.020  1.379
 PQ2  C3C  CAC  single    1.497  0.020  1.497
 PQ2  C4C  CHD  single    1.496  0.020  1.496
 PQ2  C4A  NA   single    1.353  0.020  1.353
 PQ2  C4A  C3A  single    1.506  0.020  1.506
 PQ2  CAC  CBC  single    1.528  0.020  1.528
 PQ2  O4A  CEA  deloc     1.245  0.020  1.245
 PQ2  CHD  C1D  single    1.490  0.020  1.490
 PQ2  NA   C1A  single    1.386  0.020  1.386
 PQ2  CDA  CEA  single    1.541  0.020  1.541
 PQ2  CDA  C2A  single    1.523  0.020  1.523
 PQ2  CEA  O3A  deloc     1.250  0.020  1.250
 PQ2  C3A  C2A  single    1.549  0.020  1.549
 PQ2  C3A  CAA  single    1.527  0.020  1.527
 PQ2  CBA  CAA  single    1.525  0.020  1.525
 PQ2  CBA  CCA  single    1.540  0.020  1.540
 PQ2  ND   C1D  aromatic  1.367  0.020  1.367
 PQ2  ND   C4D  aromatic  1.375  0.020  1.375
 PQ2  CBC  CCC  single    1.535  0.020  1.535
 PQ2  O1A  CCA  deloc     1.248  0.020  1.248
 PQ2  C2A  C1A  single    1.511  0.020  1.511
 PQ2  C2A  CMA  single    1.538  0.020  1.538
 PQ2  C1D  C2D  aromatic  1.375  0.020  1.375
 PQ2  C1A  CHA  double    1.338  0.020  1.338
 PQ2  O2C  CCC  deloc     1.250  0.020  1.250
 PQ2  CCA  O2A  deloc     1.249  0.020  1.249
 PQ2  CCC  O1C  deloc     1.250  0.020  1.250
 PQ2  C4D  CHA  single    1.452  0.020  1.452
 PQ2  C4D  C3D  aromatic  1.378  0.020  1.378
 PQ2  C2D  CAD  single    1.496  0.020  1.496
 PQ2  C2D  C3D  aromatic  1.428  0.020  1.428
 PQ2  CAD  CBD  single    1.528  0.020  1.528
 PQ2  C3D  CDD  single    1.488  0.020  1.488
 PQ2  O1D  CCD  deloc     1.248  0.020  1.248
 PQ2  CBD  CCD  single    1.535  0.020  1.535
 PQ2  CDD  CDE  single    1.546  0.020  1.546
 PQ2  CCD  O2D  deloc     1.251  0.020  1.251
 PQ2  O3D  CDE  deloc     1.242  0.020  1.242
 PQ2  CDE  O4D  deloc     1.251  0.020  1.251
 PQ2  CAA  H1   single    0.970  0.020  1.090
 PQ2  CAA  H2   single    0.970  0.020  1.090
 PQ2  CAB  H3   single    0.970  0.020  1.090
 PQ2  CAB  H4   single    0.970  0.020  1.090
 PQ2  CAC  H5   single    0.970  0.020  1.090
 PQ2  CAC  H6   single    0.970  0.020  1.090
 PQ2  CAD  H7   single    0.970  0.020  1.090
 PQ2  CAD  H8   single    0.970  0.020  1.090
 PQ2  CBA  H9   single    0.970  0.020  1.090
 PQ2  CBA  H10  single    0.970  0.020  1.090
 PQ2  CBB  H11  single    0.970  0.020  1.090
 PQ2  CBB  H12  single    0.970  0.020  1.090
 PQ2  CBC  H13  single    0.970  0.020  1.090
 PQ2  CBC  H14  single    0.970  0.020  1.090
 PQ2  CBD  H15  single    0.970  0.020  1.090
 PQ2  CBD  H16  single    0.970  0.020  1.090
 PQ2  CDA  H17  single    0.970  0.020  1.090
 PQ2  CDA  H18  single    0.970  0.020  1.090
 PQ2  CDB  H19  single    0.970  0.020  1.090
 PQ2  CDB  H20  single    0.970  0.020  1.090
 PQ2  CDC  H21  single    0.970  0.020  1.090
 PQ2  CDC  H22  single    0.970  0.020  1.090
 PQ2  CDD  H23  single    0.970  0.020  1.090
 PQ2  CDD  H24  single    0.970  0.020  1.090
 PQ2  CHA  H25  single    0.930  0.020  1.080
 PQ2  CHB  H26  single    0.930  0.020  1.080
 PQ2  CHC  H27  single    0.930  0.020  1.080
 PQ2  CHD  H28  single    0.970  0.020  1.090
 PQ2  CMA  H29  single    0.970  0.020  1.090
 PQ2  CMA  H30  single    0.970  0.020  1.090
 PQ2  CMA  H31  single    0.970  0.020  1.090
 PQ2  CMB  H32  single    0.970  0.020  1.090
 PQ2  CMB  H33  single    0.970  0.020  1.090
 PQ2  CMB  H34  single    0.970  0.020  1.090
 PQ2  NA   H35  single    0.860  0.020  1.020
 PQ2  NC   H36  single    0.860  0.020  1.020
 PQ2  ND   H45  single    0.860  0.020  1.020
 PQ2  C3A  H46  single    0.970  0.020  1.090
 PQ2  C3B  H47  single    0.970  0.020  1.090
 PQ2  CHD  H48  single    0.970  0.020  1.090

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
 PQ2  C4B  NB   C1B  108.46  3.000
 PQ2  H45  ND   C4D  123.47  3.000
 PQ2  H45  ND   C1D  123.77  3.000
 PQ2  C4D  ND   C1D  110.11  3.000
 PQ2  NA   C1A  CHA  126.37  3.000
 PQ2  CHA  C1A  C2A  127.09  3.000
 PQ2  NA   C1A  C2A  106.41  3.000
 PQ2  CHB  C1B  C2B  119.73  3.000
 PQ2  CHB  C1B  NB   126.33  3.000
 PQ2  C2B  C1B  NB   113.81  3.000
 PQ2  NC   C1C  CHC  124.45  3.000
 PQ2  NC   C1C  C2C  107.27  3.000
 PQ2  CHC  C1C  C2C  128.27  3.000
 PQ2  CHD  C1D  C2D  130.99  3.000
 PQ2  C2D  C1D  ND   107.82  3.000
 PQ2  CHD  C1D  ND   121.18  3.000
 PQ2  CMA  C2A  CDA  108.68  3.000
 PQ2  CMA  C2A  C3A  110.50  3.000
 PQ2  CDA  C2A  C3A  114.15  3.000
 PQ2  CMA  C2A  C1A  106.81  3.000
 PQ2  C3A  C2A  C1A  102.34  3.000
 PQ2  CDA  C2A  C1A  114.04  3.000
 PQ2  CMB  C2B  CDB  109.10  3.000
 PQ2  CDB  C2B  C3B  115.09  3.000
 PQ2  CMB  C2B  C3B  111.24  3.000
 PQ2  CDB  C2B  C1B  114.07  3.000
 PQ2  CMB  C2B  C1B  106.29  3.000
 PQ2  C3B  C2B  C1B  100.53  3.000
 PQ2  CDC  C2C  C3C  126.64  3.000
 PQ2  C3C  C2C  C1C  107.18  3.000
 PQ2  CDC  C2C  C1C  126.10  3.000
 PQ2  CAD  C2D  C3D  127.27  3.000
 PQ2  C3D  C2D  C1D  107.28  3.000
 PQ2  CAD  C2D  C1D  125.36  3.000
 PQ2  H46  C3A  CAA  108.32  3.000
 PQ2  H46  C3A  C4A  105.00  3.000
 PQ2  CAA  C3A  C4A  117.39  3.000
 PQ2  H46  C3A  C2A  105.66  3.000
 PQ2  CAA  C3A  C2A  116.48  3.000
 PQ2  C4A  C3A  C2A  102.86  3.000
 PQ2  H47  C3B  CAB  107.95  3.000
 PQ2  H47  C3B  C4B  106.94  3.000
 PQ2  CAB  C3B  C4B  115.09  3.000
 PQ2  H47  C3B  C2B  106.57  3.000
 PQ2  C4B  C3B  C2B  101.09  3.000
 PQ2  CAB  C3B  C2B  118.37  3.000
 PQ2  CAC  C3C  C4C  126.38  3.000
 PQ2  CAC  C3C  C2C  126.32  3.000
 PQ2  C4C  C3C  C2C  107.30  3.000
 PQ2  CDD  C3D  C4D  125.52  3.000
 PQ2  CDD  C3D  C2D  127.09  3.000
 PQ2  C4D  C3D  C2D  107.36  3.000
 PQ2  NA   C4A  CHB  125.88  3.000
 PQ2  NA   C4A  C3A  107.61  3.000
 PQ2  CHB  C4A  C3A  126.40  3.000
 PQ2  CHC  C4B  C3B  124.39  3.000
 PQ2  CHC  C4B  NB   125.30  3.000
 PQ2  C3B  C4B  NB   110.32  3.000
 PQ2  NC   C4C  CHD  122.42  3.000
 PQ2  CHD  C4C  C3C  129.66  3.000
 PQ2  NC   C4C  C3C  107.80  3.000
 PQ2  CHA  C4D  C3D  131.55  3.000
 PQ2  C3D  C4D  ND   107.39  3.000
 PQ2  CHA  C4D  ND   121.05  3.000
 PQ2  H2   CAA  H1   105.91  3.000
 PQ2  H2   CAA  CBA  107.14  3.000
 PQ2  H1   CAA  CBA  110.45  3.000
 PQ2  H2   CAA  C3A  108.52  3.000
 PQ2  H1   CAA  C3A  110.43  3.000
 PQ2  CBA  CAA  C3A  114.00  3.000
 PQ2  H4   CAB  H3   105.33  3.000
 PQ2  H4   CAB  CBB  110.08  3.000
 PQ2  H3   CAB  CBB  107.46  3.000
 PQ2  H4   CAB  C3B  110.33  3.000
 PQ2  H3   CAB  C3B  108.16  3.000
 PQ2  CBB  CAB  C3B  114.97  3.000
 PQ2  H6   CAC  H5   105.15  3.000
 PQ2  H6   CAC  CBC  109.08  3.000
 PQ2  H5   CAC  CBC  109.51  3.000
 PQ2  H6   CAC  C3C  109.17  3.000
 PQ2  H5   CAC  C3C  110.38  3.000
 PQ2  CBC  CAC  C3C  113.23  3.000
 PQ2  H8   CAD  H7   105.78  3.000
 PQ2  H8   CAD  CBD  109.04  3.000
 PQ2  H7   CAD  CBD  109.60  3.000
 PQ2  H8   CAD  C2D  110.14  3.000
 PQ2  H7   CAD  C2D  109.67  3.000
 PQ2  CBD  CAD  C2D  112.40  3.000
 PQ2  H10  CBA  H9   104.92  3.000
 PQ2  H10  CBA  CCA  108.49  3.000
 PQ2  H9   CBA  CCA  107.44  3.000
 PQ2  H10  CBA  CAA  111.80  3.000
 PQ2  H9   CBA  CAA  108.44  3.000
 PQ2  CCA  CBA  CAA  115.17  3.000
 PQ2  H12  CBB  H11  104.94  3.000
 PQ2  H12  CBB  CCB  107.80  3.000
 PQ2  H11  CBB  CCB  107.27  3.000
 PQ2  H12  CBB  CAB  109.68  3.000
 PQ2  H11  CBB  CAB  111.10  3.000
 PQ2  CCB  CBB  CAB  115.47  3.000
 PQ2  H14  CBC  H13  105.03  3.000
 PQ2  H14  CBC  CCC  107.53  3.000
 PQ2  H13  CBC  CCC  110.23  3.000
 PQ2  H14  CBC  CAC  108.97  3.000
 PQ2  H13  CBC  CAC  109.42  3.000
 PQ2  CCC  CBC  CAC  115.15  3.000
 PQ2  H16  CBD  H15  105.84  3.000
 PQ2  H16  CBD  CCD  110.24  3.000
 PQ2  H15  CBD  CCD  107.52  3.000
 PQ2  H16  CBD  CAD  108.97  3.000
 PQ2  H15  CBD  CAD  108.30  3.000
 PQ2  CCD  CBD  CAD  115.51  3.000
 PQ2  O2A  CCA  O1A  126.09  3.000
 PQ2  O2A  CCA  CBA  116.20  3.000
 PQ2  O1A  CCA  CBA  117.69  3.000
 PQ2  O2B  CCB  O1B  126.06  3.000
 PQ2  O1B  CCB  CBB  115.74  3.000
 PQ2  O2B  CCB  CBB  118.20  3.000
 PQ2  O2C  CCC  O1C  125.68  3.000
 PQ2  O1C  CCC  CBC  116.74  3.000
 PQ2  O2C  CCC  CBC  117.57  3.000
 PQ2  O2D  CCD  O1D  125.79  3.000
 PQ2  O2D  CCD  CBD  116.50  3.000
 PQ2  O1D  CCD  CBD  117.71  3.000
 PQ2  H18  CDA  H17  104.52  3.000
 PQ2  H18  CDA  CEA  108.11  3.000
 PQ2  H17  CDA  CEA  107.96  3.000
 PQ2  H18  CDA  C2A  108.74  3.000
 PQ2  H17  CDA  C2A  107.90  3.000
 PQ2  CEA  CDA  C2A  118.71  3.000
 PQ2  H20  CDB  H19  104.05  3.000
 PQ2  H20  CDB  CEB  107.74  3.000
 PQ2  H19  CDB  CEB  108.24  3.000
 PQ2  H20  CDB  C2B  109.29  3.000
 PQ2  H19  CDB  C2B  108.90  3.000
 PQ2  CEB  CDB  C2B  117.75  3.000
 PQ2  H22  CDC  H21  104.44  3.000
 PQ2  H22  CDC  CEC  107.24  3.000
 PQ2  H21  CDC  CEC  106.86  3.000
 PQ2  H22  CDC  C2C  110.25  3.000
 PQ2  H21  CDC  C2C  109.32  3.000
 PQ2  CEC  CDC  C2C  117.85  3.000
 PQ2  H24  CDD  H23  104.92  3.000
 PQ2  H24  CDD  CDE  107.32  3.000
 PQ2  H23  CDD  CDE  107.04  3.000
 PQ2  H24  CDD  C3D  109.91  3.000
 PQ2  H23  CDD  C3D  109.55  3.000
 PQ2  CDE  CDD  C3D  117.35  3.000
 PQ2  O4D  CDE  O3D  126.37  3.000
 PQ2  O4D  CDE  CDD  114.88  3.000
 PQ2  O3D  CDE  CDD  118.76  3.000
 PQ2  O4A  CEA  O3A  126.15  3.000
 PQ2  O3A  CEA  CDA  114.90  3.000
 PQ2  O4A  CEA  CDA  118.93  3.000
 PQ2  O4B  CEB  O3B  126.16  3.000
 PQ2  O4B  CEB  CDB  115.30  3.000
 PQ2  O3B  CEB  CDB  118.53  3.000
 PQ2  O4C  CEC  O3C  126.52  3.000
 PQ2  O4C  CEC  CDC  114.73  3.000
 PQ2  O3C  CEC  CDC  118.75  3.000
 PQ2  H25  CHA  C4D  117.79  3.000
 PQ2  H25  CHA  C1A  117.04  3.000
 PQ2  C4D  CHA  C1A  125.16  3.000
 PQ2  H26  CHB  C4A  115.86  3.000
 PQ2  H26  CHB  C1B  116.14  3.000
 PQ2  C4A  CHB  C1B  127.83  3.000
 PQ2  H27  CHC  C4B  116.38  3.000
 PQ2  H27  CHC  C1C  113.45  3.000
 PQ2  C4B  CHC  C1C  130.16  3.000
 PQ2  H48  CHD  H28  105.58  3.000
 PQ2  H48  CHD  C4C  109.99  3.000
 PQ2  H28  CHD  C4C  108.41  3.000
 PQ2  H48  CHD  C1D  109.47  3.000
 PQ2  H28  CHD  C1D  108.87  3.000
 PQ2  C4C  CHD  C1D  114.16  3.000
 PQ2  H31  CMA  H30  107.71  3.000
 PQ2  H31  CMA  H29  107.75  3.000
 PQ2  H30  CMA  H29  107.67  3.000
 PQ2  H31  CMA  C2A  112.18  3.000
 PQ2  H30  CMA  C2A  111.05  3.000
 PQ2  H29  CMA  C2A  110.30  3.000
 PQ2  H34  CMB  H33  107.95  3.000
 PQ2  H34  CMB  H32  107.69  3.000
 PQ2  H33  CMB  H32  107.34  3.000
 PQ2  H34  CMB  C2B  111.72  3.000
 PQ2  H33  CMB  C2B  111.09  3.000
 PQ2  H32  CMB  C2B  110.86  3.000
 PQ2  H35  NA   C4A  120.53  3.000
 PQ2  H35  NA   C1A  125.24  3.000
 PQ2  C4A  NA   C1A  114.08  3.000
 PQ2  H36  NC   C4C  126.80  3.000
 PQ2  H36  NC   C1C  122.75  3.000
 PQ2  C4C  NC   C1C  110.45  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
 PQ2  CONST_01  C3D  C2D  C1D  ND      0.00   0.0  0
 PQ2  CONST_02  C2D  C3D  C4D  ND      0.00   0.0  0
 PQ2  CONST_03  C4C  C3C  C2C  C1C     0.00   0.0  0
 PQ2  CONST_04  C3C  C4C  NC   C1C     0.00   0.0  0
 PQ2  CONST_05  C3D  C4D  ND   C1D     0.00   0.0  0
 PQ2  CONST_06  C4D  C3D  C2D  C1D     0.00   0.0  0
 PQ2  CONST_07  C4C  NC   C1C  C2C     0.00   0.0  0
 PQ2  CONST_08  NC   C4C  C3C  C2C     0.00   0.0  0
 PQ2  CONST_09  C4D  ND   C1D  C2D     0.00   0.0  0
 PQ2  CONST_10  NC   C1C  C2C  C3C     0.00   0.0  0
 PQ2  CONST_11  CAD  C2D  C1D  ND    180.00   0.0  0
 PQ2  CONST_12  CDD  C3D  C4D  ND    180.00   0.0  0
 PQ2  CONST_13  CAC  C3C  C2C  C1C   180.00   0.0  0
 PQ2  CONST_14  CDD  C3D  C2D  C1D   180.00   0.0  0
 PQ2  CONST_15  CDC  C2C  C3C  C4C   180.00   0.0  0
 PQ2  CONST_16  CAD  C2D  C3D  C4D   180.00   0.0  0
 PQ2  CONST_17  NC   C4C  C3C  CAC   180.00   0.0  0
 PQ2  CONST_18  CHD  C4C  C3C  CAC     0.00   0.0  0
 PQ2  CONST_19  CHD  C1D  C2D  CAD     0.00   0.0  0
 PQ2  CONST_20  CHC  C1C  C2C  CDC     0.00   0.0  0
 PQ2  CONST_21  NC   C1C  C2C  CDC   180.00   0.0  0
 PQ2  CONST_22  CHA  C4D  C3D  CDD     0.00   0.0  0
 PQ2  CONST_23  H36  NC   C1C  C2C   180.00   0.0  0
 PQ2  Var_01    C1C  CHC  C4B  NB      1.75  30.0  1
 PQ2  Var_02    C4A  CHB  C1B  NB      5.20  30.0  1
 PQ2  Var_03    C4C  CHD  C1D  ND     77.37  30.0  1
 PQ2  Var_04    C1A  CHA  C4D  ND    -45.59  30.0  1
 PQ2  Var_05    CHB  C4A  NA   C1A  -177.33  30.0  1
 PQ2  Var_06    C3B  C4B  NB   C1B    10.39  30.0  1
 PQ2  Var_07    NA   C4A  CHB  C1B    -4.26  30.0  1
 PQ2  Var_08    NC   C4C  CHD  C1D   -40.24  30.0  1
 PQ2  Var_09    C4A  NA   C1A  C2A    11.06  30.0  1
 PQ2  Var_10    C4D  CHA  C1A  C2A   169.23  30.0  1
 PQ2  Var_11    C4B  CHC  C1C  C2C   178.04  30.0  1
 PQ2  Var_12    CHB  C1B  NB   C4B  -178.07  30.0  1
 PQ2  Var_13    CEC  CDC  C2C  C1C    86.90  30.0  2
 PQ2  Var_14    CBD  CAD  C2D  C1D    81.08  30.0  2
 PQ2  Var_15    CBC  CAC  C3C  C2C    82.73  30.0  2
 PQ2  Var_16    CDE  CDD  C3D  C2D    82.52  30.0  2
 PQ2  Var_17    O4A  CEA  CDA  C2A    15.71  30.0  3
 PQ2  Var_18    O3B  CEB  CDB  C2B    -1.77  30.0  2
 PQ2  Var_19    O3C  CEC  CDC  C2C     5.85  30.0  3
 PQ2  Var_20    CCD  CBD  CAD  C2D  -179.33  30.0  3
 PQ2  Var_21    CCA  CBA  CAA  C3A  -174.78  30.0  1
 PQ2  Var_22    CCB  CBB  CAB  C3B   170.91  30.0  1
 PQ2  Var_23    CCC  CBC  CAC  C3C  -173.11  30.0  3
 PQ2  Var_24    O3D  CDE  CDD  C3D     1.10  30.0  3
 PQ2  Var_25    O1A  CCA  CBA  CAA    18.99  30.0  3
 PQ2  Var_26    O2B  CCB  CBB  CAB    -4.83  30.0  3
 PQ2  Var_27    O2C  CCC  CBC  CAC   -22.48  30.0  3
 PQ2  Var_28    O1D  CCD  CBD  CAD    24.04  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
 PQ2  chir_01  C2A  C3A  C1A  CMA  positiv
 PQ2  chir_02  C2B  C3B  CDB  C1B  positiv
 PQ2  chir_03  C3A  C4A  C2A  CAA  positiv
 PQ2  chir_04  C3B  CAB  C2B  C4B  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
 PQ2  plan-1   ND   0.020
 PQ2  plan-1   C1D  0.020
 PQ2  plan-1   C2D  0.020
 PQ2  plan-1   C3D  0.020
 PQ2  plan-1   C4D  0.020
 PQ2  plan-1   CAD  0.020
 PQ2  plan-1   CDD  0.020
 PQ2  plan-1   CHA  0.020
 PQ2  plan-1   CHD  0.020
 PQ2  plan-1   H45  0.020
 PQ2  plan-2   CDB  0.020
 PQ2  plan-2   CEB  0.020
 PQ2  plan-2   O3B  0.020
 PQ2  plan-2   O4B  0.020
 PQ2  plan-3   CDC  0.020
 PQ2  plan-3   CEC  0.020
 PQ2  plan-3   O3C  0.020
 PQ2  plan-3   O4C  0.020
 PQ2  plan-4   C1C  0.020
 PQ2  plan-4   C2C  0.020
 PQ2  plan-4   C3C  0.020
 PQ2  plan-4   C4C  0.020
 PQ2  plan-4   CAC  0.020
 PQ2  plan-4   CDC  0.020
 PQ2  plan-4   CHC  0.020
 PQ2  plan-4   CHD  0.020
 PQ2  plan-4   NC   0.020
 PQ2  plan-4   H36  0.020
 PQ2  plan-5   C1A  0.020
 PQ2  plan-5   C4A  0.020
 PQ2  plan-5   NA   0.020
 PQ2  plan-5   H35  0.020
 PQ2  plan-6   CBA  0.020
 PQ2  plan-6   CCA  0.020
 PQ2  plan-6   O1A  0.020
 PQ2  plan-6   O2A  0.020
 PQ2  plan-7   CBB  0.020
 PQ2  plan-7   CCB  0.020
 PQ2  plan-7   O1B  0.020
 PQ2  plan-7   O2B  0.020
 PQ2  plan-8   CBC  0.020
 PQ2  plan-8   CCC  0.020
 PQ2  plan-8   O1C  0.020
 PQ2  plan-8   O2C  0.020
 PQ2  plan-9   CBD  0.020
 PQ2  plan-9   CCD  0.020
 PQ2  plan-9   O1D  0.020
 PQ2  plan-9   O2D  0.020
 PQ2  plan-10  CDD  0.020
 PQ2  plan-10  CDE  0.020
 PQ2  plan-10  O3D  0.020
 PQ2  plan-10  O4D  0.020
 PQ2  plan-11  CDA  0.020
 PQ2  plan-11  CEA  0.020
 PQ2  plan-11  O3A  0.020
 PQ2  plan-11  O4A  0.020

