# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 13:17:25 2022
#   Inital geometry file: a 213 line input string
#   Ligand name: (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)CNC(=O)COc4cccc2c4)C5CCCCC5)cc1OC
#
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
 RTQ  RTQ  (2~{R},5~{S},12~{R})-12-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3,19-dioxa-10,13,16-triazatricyclo[18.3.1.0^{5,10}]tetracosa-1(24),20,22-triene-4,11,14,17-tetrone  ligand  91  46  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RTQ
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
 RTQ  CBM  C  CH3   0  -0.435   0.2043  -5.4568  -19.5275
 RTQ  OBK  O  O2    0  -0.462  -0.5283  -4.7064  -18.5835
 RTQ  CBC  C  CR6   0   0.324   0.0809  -3.6633  -17.9871
 RTQ  CBA  C  CR16  0  -0.433   1.3718  -3.2424  -18.2556
 RTQ  CBB  C  CR6   0   0.293  -0.6932  -2.9712  -17.0307
 RTQ  OBJ  O  O2    0  -0.462  -1.9364  -3.4509  -16.8250
 RTQ  CBL  C  CH3   0  -0.434  -2.7448  -2.8037  -15.8666
 RTQ  CAZ  C  CR16  0  -0.368  -0.1451  -1.8743  -16.3902
 RTQ  CAY  C  CR16  0  -0.330   1.1538  -1.4556  -16.6831
 RTQ  CAW  C  CR6   0   0.125   1.9261  -2.1312  -17.6088
 RTQ  CAV  C  CH2   0  -0.526   3.3357  -1.7096  -17.9274
 RTQ  CAU  C  CH2   0  -0.464   4.4051  -2.5853  -17.2692
 RTQ  CAT  C  CH1   0  -0.033   4.4134  -2.4755  -15.7508
 RTQ  OAI  O  O2    0  -0.456   5.4340  -3.3832  -15.2860
 RTQ  C    C  C     0   0.610   5.3092  -3.9116  -14.0781
 RTQ  O    O  O     0  -0.428   4.4030  -3.6705  -13.3234
 RTQ  CA   C  CH1   0  -0.258   6.4048  -4.9360  -13.8020
 RTQ  CB   C  CH2   0  -0.424   6.4441  -5.3769  -12.3409
 RTQ  CAC  C  CH2   0  -0.454   7.0543  -4.3234  -11.4283
 RTQ  CAE  C  CH2   0  -0.427   8.4263  -3.9249  -11.9505
 RTQ  CAF  C  CH2   0  -0.330   8.3385  -3.4731  -13.3995
 RTQ  N    N  NT    0  -0.462   7.7159  -4.4872  -14.2406
 RTQ  CAJ  C  C     0   0.596   8.2132  -4.9553  -15.4105
 RTQ  OAK  O  O     0  -0.475   7.5430  -5.6470  -16.1608
 RTQ  CAL  C  CH1   0  -0.227   9.6802  -4.6333  -15.7526
 RTQ  CAN  C  CH1   0  -0.209  10.2523  -5.6784  -16.7249
 RTQ  CAO  C  CH2   0  -0.425  11.5988  -5.2648  -17.3216
 RTQ  CAQ  C  CH2   0  -0.426  12.1201  -6.3314  -18.2814
 RTQ  CAS  C  CH2   0  -0.427  12.2496  -7.6877  -17.5994
 RTQ  CAR  C  CH2   0  -0.429  10.9286  -8.1037  -16.9641
 RTQ  CAP  C  CH2   0  -0.426  10.4062  -7.0281  -16.0172
 RTQ  NAM  N  NH1   0  -0.625   9.7760  -3.2735  -16.2496
 RTQ  CBR  C  C     0   0.537  10.8036  -2.4647  -15.9190
 RTQ  OBS  O  O     0  -0.483  11.6238  -2.7341  -15.0570
 RTQ  CBT  C  CH2   0  -0.405  10.9538  -1.1960  -16.7434
 RTQ  NBP  N  NH1   0  -0.639   9.7246  -0.5236  -17.0769
 RTQ  CBO  C  C     0   0.505   9.0242   0.1155  -16.1190
 RTQ  OBQ  O  O     0  -0.454   9.2203  -0.0547  -14.9311
 RTQ  CBN  C  CH2   0  -0.337   8.0102   1.1196  -16.6483
 RTQ  OBI  O  O2    0  -0.463   7.1718   1.6112  -15.6439
 RTQ  CBE  C  CR6   0   0.409   6.1191   0.8672  -15.2371
 RTQ  CBG  C  CR16  0  -0.422   5.8549  -0.4230  -15.6772
 RTQ  CAX  C  CR6   0   0.127   4.7099  -1.0888  -15.2396
 RTQ  CBH  C  CR16  0  -0.334   3.8505  -0.4729  -14.3433
 RTQ  CBF  C  CR16  0  -0.225   4.1284   0.8135  -13.8936
 RTQ  CBD  C  CR16  0  -0.353   5.2519   1.4857  -14.3348
 RTQ  HCF  H  HCH3  0   0.257  -0.4595  -6.2427  -19.8801
 RTQ  HCG  H  HCH3  0   0.225   0.5152  -4.8508  -20.3831
 RTQ  HBM  H  HCH3  0   0.226   1.0917  -5.9189  -19.0855
 RTQ  HBA  H  HCR6  0   0.273   1.9746  -3.7664  -18.9875
 RTQ  HBL  H  HCH3  0   0.256  -3.6922  -3.3373  -15.8490
 RTQ  HCD  H  HCH3  0   0.225  -2.3027  -2.8382  -14.8668
 RTQ  HCE  H  HCH3  0   0.225  -2.9351  -1.7591  -16.1283
 RTQ  HAZ  H  HCR6  0   0.276  -0.7170  -1.3214  -15.6571
 RTQ  HAY  H  HCR6  0   0.247   1.5532  -0.5871  -16.1738
 RTQ  HAV  H  HCH2  0   0.255   3.4913  -1.7537  -19.0078
 RTQ  HCC  H  HCH2  0   0.250   3.4820  -0.6658  -17.6405
 RTQ  HAU  H  HCH2  0   0.252   4.2347  -3.6307  -17.5413
 RTQ  HCB  H  HCH2  0   0.247   5.3840  -2.3140  -17.6729
 RTQ  HAT  H  HCH1  0   0.264   3.4437  -2.7993  -15.3648
 RTQ  HA   H  HCH1  0   0.315   6.1349  -5.8033  -14.4110
 RTQ  HB2  H  HCH2  0   0.250   5.4406  -5.6523  -12.0174
 RTQ  HB1  H  HCH2  0   0.244   7.0480  -6.2868  -12.2950
 RTQ  HAC  H  HCH2  0   0.225   6.4092  -3.4415  -11.3855
 RTQ  HB3  H  HCH2  0   0.243   7.1268  -4.7088  -10.4099
 RTQ  HB4  H  HCH2  0   0.227   9.1149  -4.7720  -11.8793
 RTQ  HAE  H  HCH2  0   0.242   8.8504  -3.1131  -11.3565
 RTQ  HB5  H  HCH2  0   0.282   9.3272  -3.2287  -13.7687
 RTQ  HAF  H  HCH2  0   0.242   7.7483  -2.5508  -13.4630
 RTQ  HAL  H  HCH1  0   0.277  10.2767  -4.6742  -14.8392
 RTQ  HAN  H  HCH1  0   0.219   9.5473  -5.7993  -17.5543
 RTQ  HAO  H  HCH2  0   0.210  12.3302  -5.1079  -16.5215
 RTQ  HB6  H  HCH2  0   0.228  11.5085  -4.3184  -17.8597
 RTQ  HB8  H  HCH2  0   0.226  13.0832  -6.0192  -18.6926
 RTQ  HAQ  H  HCH2  0   0.208  11.4333  -6.4145  -19.1309
 RTQ  HAS  H  HCH2  0   0.224  12.5856  -8.4434  -18.3135
 RTQ  HCA  H  HCH2  0   0.207  13.0193  -7.6264  -16.8226
 RTQ  HAR  H  HCH2  0   0.209  10.1855  -8.2821  -17.7486
 RTQ  HB9  H  HCH2  0   0.226  11.0441  -9.0476  -16.4260
 RTQ  HB7  H  HCH2  0   0.235   9.4595  -7.3536  -15.5818
 RTQ  HAP  H  HCH2  0   0.209  11.1078  -6.9081  -15.1826
 RTQ  HAM  H  HNH1  0   0.402   9.1944  -3.0122  -17.0326
 RTQ  HCI  H  HCH2  0   0.297  11.4459  -1.4710  -17.6780
 RTQ  HBT  H  HCH2  0   0.273  11.6320  -0.5344  -16.2018
 RTQ  HBP  H  HNH1  0   0.416   9.5564  -0.2980  -18.0451
 RTQ  HBN  H  HCH2  0   0.311   8.5681   1.9802  -17.0264
 RTQ  HCH  H  HCH2  0   0.265   7.4535   0.7086  -17.4985
 RTQ  HBG  H  HCR6  0   0.279   6.5185  -0.9235  -16.3712
 RTQ  HBH  H  HCR6  0   0.254   2.9645  -0.9907  -13.9996
 RTQ  HBF  H  HCR6  0   0.259   3.4587   1.2983  -13.1952
 RTQ  HBD  H  HCR6  0   0.265   5.4637   2.4914  -13.9940

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
 RTQ  CBM  OBK  single    1.411  0.020  1.411
 RTQ  OBK  CBC  single    1.347  0.020  1.347
 RTQ  CAQ  CAS  single    1.524  0.020  1.524
 RTQ  CAQ  CAO  single    1.527  0.020  1.527
 RTQ  CBA  CBC  aromatic  1.384  0.020  1.384
 RTQ  CBA  CAW  aromatic  1.400  0.020  1.400
 RTQ  CBC  CBB  aromatic  1.412  0.020  1.412
 RTQ  CAV  CAW  single    1.505  0.020  1.505
 RTQ  CAV  CAU  single    1.531  0.020  1.531
 RTQ  CAS  CAR  single    1.524  0.020  1.524
 RTQ  CAW  CAY  aromatic  1.382  0.020  1.382
 RTQ  CAU  CAT  single    1.522  0.020  1.522
 RTQ  CAO  CAN  single    1.530  0.020  1.530
 RTQ  CAR  CAP  single    1.525  0.020  1.525
 RTQ  NBP  CBT  single    1.440  0.020  1.440
 RTQ  NBP  CBO  single    1.348  0.020  1.348
 RTQ  CAN  CAP  single    1.532  0.020  1.532
 RTQ  CAN  CAL  single    1.538  0.020  1.538
 RTQ  CBB  OBJ  single    1.348  0.020  1.348
 RTQ  CBB  CAZ  aromatic  1.383  0.020  1.383
 RTQ  CBT  CBR  single    1.520  0.020  1.520
 RTQ  CBN  CBO  single    1.522  0.020  1.522
 RTQ  CBN  OBI  single    1.398  0.020  1.398
 RTQ  OBJ  CBL  single    1.411  0.020  1.411
 RTQ  CAY  CAZ  aromatic  1.396  0.020  1.396
 RTQ  NAM  CBR  single    1.349  0.020  1.349
 RTQ  NAM  CAL  single    1.451  0.020  1.451
 RTQ  OAK  CAJ  double    1.221  0.020  1.221
 RTQ  CBO  OBQ  double    1.216  0.020  1.216
 RTQ  CBR  OBS  double    1.220  0.020  1.220
 RTQ  CAT  OAI  single    1.443  0.020  1.443
 RTQ  CAT  CAX  single    1.507  0.020  1.507
 RTQ  CAL  CAJ  single    1.540  0.020  1.540
 RTQ  CBG  CAX  aromatic  1.395  0.020  1.395
 RTQ  CBG  CBE  aromatic  1.389  0.020  1.389
 RTQ  CAJ  N    single    1.355  0.020  1.355
 RTQ  OBI  CBE  single    1.352  0.020  1.352
 RTQ  OAI  C    single    1.324  0.020  1.324
 RTQ  CAX  CBH  single    1.386  0.020  1.386
 RTQ  CBE  CBD  single    1.396  0.020  1.396
 RTQ  C    O    double    1.204  0.020  1.204
 RTQ  C    CA   single    1.525  0.020  1.525
 RTQ  N    CA   single    1.454  0.020  1.454
 RTQ  N    CAF  single    1.457  0.020  1.457
 RTQ  CBH  CBF  aromatic  1.391  0.020  1.391
 RTQ  CA   CB   single    1.527  0.020  1.527
 RTQ  CBD  CBF  aromatic  1.382  0.020  1.382
 RTQ  CAF  CAE  single    1.520  0.020  1.520
 RTQ  CB   CAC  single    1.522  0.020  1.522
 RTQ  CAE  CAC  single    1.521  0.020  1.521
 RTQ  CBM  HCF  single    0.970  0.020  1.090
 RTQ  CBM  HCG  single    0.970  0.020  1.090
 RTQ  CBM  HBM  single    0.970  0.020  1.090
 RTQ  CBA  HBA  single    0.930  0.020  1.080
 RTQ  CBL  HBL  single    0.970  0.020  1.090
 RTQ  CBL  HCD  single    0.970  0.020  1.090
 RTQ  CBL  HCE  single    0.970  0.020  1.090
 RTQ  CAZ  HAZ  single    0.930  0.020  1.080
 RTQ  CAY  HAY  single    0.930  0.020  1.080
 RTQ  CAV  HAV  single    0.970  0.020  1.090
 RTQ  CAV  HCC  single    0.970  0.020  1.090
 RTQ  CAU  HAU  single    0.970  0.020  1.090
 RTQ  CAU  HCB  single    0.970  0.020  1.090
 RTQ  CAT  HAT  single    0.970  0.020  1.090
 RTQ  CA   HA   single    0.970  0.020  1.090
 RTQ  CB   HB2  single    0.970  0.020  1.090
 RTQ  CB   HB1  single    0.970  0.020  1.090
 RTQ  CAC  HAC  single    0.970  0.020  1.090
 RTQ  CAC  HB3  single    0.970  0.020  1.090
 RTQ  CAE  HB4  single    0.970  0.020  1.090
 RTQ  CAE  HAE  single    0.970  0.020  1.090
 RTQ  CAF  HB5  single    0.970  0.020  1.090
 RTQ  CAF  HAF  single    0.970  0.020  1.090
 RTQ  CAL  HAL  single    0.970  0.020  1.090
 RTQ  CAN  HAN  single    0.970  0.020  1.090
 RTQ  CAO  HAO  single    0.970  0.020  1.090
 RTQ  CAO  HB6  single    0.970  0.020  1.090
 RTQ  CAQ  HB8  single    0.970  0.020  1.090
 RTQ  CAQ  HAQ  single    0.970  0.020  1.090
 RTQ  CAS  HAS  single    0.970  0.020  1.090
 RTQ  CAS  HCA  single    0.970  0.020  1.090
 RTQ  CAR  HAR  single    0.970  0.020  1.090
 RTQ  CAR  HB9  single    0.970  0.020  1.090
 RTQ  CAP  HB7  single    0.970  0.020  1.090
 RTQ  CAP  HAP  single    0.970  0.020  1.090
 RTQ  NAM  HAM  single    0.860  0.020  1.020
 RTQ  CBT  HCI  single    0.970  0.020  1.090
 RTQ  CBT  HBT  single    0.970  0.020  1.090
 RTQ  NBP  HBP  single    0.860  0.020  1.020
 RTQ  CBN  HBN  single    0.970  0.020  1.090
 RTQ  CBN  HCH  single    0.970  0.020  1.090
 RTQ  CBG  HBG  single    0.930  0.020  1.080
 RTQ  CBH  HBH  single    0.930  0.020  1.080
 RTQ  CBF  HBF  single    0.930  0.020  1.080
 RTQ  CBD  HBD  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
 RTQ  HBM  CBM  HCG  108.64  3.000
 RTQ  HBM  CBM  HCF  108.72  3.000
 RTQ  HCG  CBM  HCF  108.68  3.000
 RTQ  HBM  CBM  OBK  112.06  3.000
 RTQ  HCG  CBM  OBK  112.10  3.000
 RTQ  HCF  CBM  OBK  106.52  3.000
 RTQ  CBC  OBK  CBM  118.24  3.000
 RTQ  CBB  CBC  CBA  119.59  3.000
 RTQ  CBB  CBC  OBK  115.56  3.000
 RTQ  CBA  CBC  OBK  124.85  3.000
 RTQ  HBA  CBA  CAW  118.40  3.000
 RTQ  HBA  CBA  CBC  120.20  3.000
 RTQ  CAW  CBA  CBC  121.40  3.000
 RTQ  CAZ  CBB  OBJ  125.22  3.000
 RTQ  CAZ  CBB  CBC  119.02  3.000
 RTQ  OBJ  CBB  CBC  115.75  3.000
 RTQ  CBL  OBJ  CBB  117.95  3.000
 RTQ  HCE  CBL  HCD  108.61  3.000
 RTQ  HCE  CBL  HBL  108.73  3.000
 RTQ  HCD  CBL  HBL  108.78  3.000
 RTQ  HCE  CBL  OBJ  112.04  3.000
 RTQ  HCD  CBL  OBJ  112.01  3.000
 RTQ  HBL  CBL  OBJ  106.56  3.000
 RTQ  HAZ  CAZ  CAY  118.74  3.000
 RTQ  HAZ  CAZ  CBB  120.63  3.000
 RTQ  CAY  CAZ  CBB  120.63  3.000
 RTQ  HAY  CAY  CAW  120.06  3.000
 RTQ  HAY  CAY  CAZ  119.02  3.000
 RTQ  CAW  CAY  CAZ  120.93  3.000
 RTQ  CAV  CAW  CAY  121.88  3.000
 RTQ  CAY  CAW  CBA  118.43  3.000
 RTQ  CAV  CAW  CBA  119.68  3.000
 RTQ  HCC  CAV  HAV  106.22  3.000
 RTQ  HCC  CAV  CAU  109.88  3.000
 RTQ  HAV  CAV  CAU  107.62  3.000
 RTQ  HCC  CAV  CAW  109.72  3.000
 RTQ  HAV  CAV  CAW  109.35  3.000
 RTQ  CAU  CAV  CAW  113.76  3.000
 RTQ  HCB  CAU  HAU  106.55  3.000
 RTQ  HCB  CAU  CAT  110.22  3.000
 RTQ  HAU  CAU  CAT  108.54  3.000
 RTQ  HCB  CAU  CAV  108.95  3.000
 RTQ  HAU  CAU  CAV  109.33  3.000
 RTQ  CAT  CAU  CAV  113.04  3.000
 RTQ  HAT  CAT  CAX  109.11  3.000
 RTQ  HAT  CAT  OAI  109.12  3.000
 RTQ  CAX  CAT  OAI  109.29  3.000
 RTQ  HAT  CAT  CAU  109.03  3.000
 RTQ  CAX  CAT  CAU  113.93  3.000
 RTQ  OAI  CAT  CAU  106.25  3.000
 RTQ  C    OAI  CAT  118.57  3.000
 RTQ  CA   C    O    124.18  3.000
 RTQ  CA   C    OAI  111.43  3.000
 RTQ  O    C    OAI  124.26  3.000
 RTQ  HA   CA   N    107.43  3.000
 RTQ  HA   CA   CB   108.08  3.000
 RTQ  N    CA   CB   110.78  3.000
 RTQ  HA   CA   C    104.75  3.000
 RTQ  CB   CA   C    112.69  3.000
 RTQ  N    CA   C    112.70  3.000
 RTQ  HB1  CB   HB2  106.61  3.000
 RTQ  HB1  CB   CAC  109.24  3.000
 RTQ  HB2  CB   CAC  111.48  3.000
 RTQ  HB1  CB   CA   107.15  3.000
 RTQ  HB2  CB   CA   109.48  3.000
 RTQ  CAC  CB   CA   112.60  3.000
 RTQ  HB3  CAC  HAC  106.71  3.000
 RTQ  HB3  CAC  CAE  110.67  3.000
 RTQ  HAC  CAC  CAE  109.53  3.000
 RTQ  HB3  CAC  CB   109.98  3.000
 RTQ  HAC  CAC  CB   110.20  3.000
 RTQ  CAE  CAC  CB   109.71  3.000
 RTQ  HAE  CAE  HB4  107.21  3.000
 RTQ  HAE  CAE  CAF  108.67  3.000
 RTQ  HB4  CAE  CAF  109.18  3.000
 RTQ  HAE  CAE  CAC  111.00  3.000
 RTQ  HB4  CAE  CAC  110.04  3.000
 RTQ  CAF  CAE  CAC  110.67  3.000
 RTQ  HAF  CAF  HB5  106.36  3.000
 RTQ  HAF  CAF  N    108.78  3.000
 RTQ  HB5  CAF  N    110.50  3.000
 RTQ  HAF  CAF  CAE  109.64  3.000
 RTQ  HB5  CAF  CAE  109.82  3.000
 RTQ  N    CAF  CAE  111.59  3.000
 RTQ  CAJ  N    CAF  125.60  3.000
 RTQ  CAF  N    CA   115.22  3.000
 RTQ  CAJ  N    CA   119.01  3.000
 RTQ  CAL  CAJ  OAK  120.31  3.000
 RTQ  CAL  CAJ  N    117.98  3.000
 RTQ  OAK  CAJ  N    121.67  3.000
 RTQ  HAL  CAL  NAM  106.60  3.000
 RTQ  HAL  CAL  CAN  107.47  3.000
 RTQ  NAM  CAL  CAN  113.32  3.000
 RTQ  HAL  CAL  CAJ  109.07  3.000
 RTQ  NAM  CAL  CAJ  109.57  3.000
 RTQ  CAN  CAL  CAJ  110.65  3.000
 RTQ  HAN  CAN  CAP  108.50  3.000
 RTQ  HAN  CAN  CAO  107.52  3.000
 RTQ  CAP  CAN  CAO  109.27  3.000
 RTQ  HAN  CAN  CAL  108.32  3.000
 RTQ  CAP  CAN  CAL  110.13  3.000
 RTQ  CAO  CAN  CAL  112.97  3.000
 RTQ  HB6  CAO  HAO  106.92  3.000
 RTQ  HB6  CAO  CAQ  108.89  3.000
 RTQ  HAO  CAO  CAQ  109.35  3.000
 RTQ  HB6  CAO  CAN  110.71  3.000
 RTQ  HAO  CAO  CAN  109.97  3.000
 RTQ  CAQ  CAO  CAN  110.91  3.000
 RTQ  HAQ  CAQ  HB8  106.40  3.000
 RTQ  HAQ  CAQ  CAS  109.44  3.000
 RTQ  HB8  CAQ  CAS  110.35  3.000
 RTQ  HAQ  CAQ  CAO  109.05  3.000
 RTQ  HB8  CAQ  CAO  109.75  3.000
 RTQ  CAS  CAQ  CAO  111.69  3.000
 RTQ  HCA  CAS  HAS  106.63  3.000
 RTQ  HCA  CAS  CAR  109.19  3.000
 RTQ  HAS  CAS  CAR  110.50  3.000
 RTQ  HCA  CAS  CAQ  109.11  3.000
 RTQ  HAS  CAS  CAQ  110.44  3.000
 RTQ  CAR  CAS  CAQ  110.85  3.000
 RTQ  HB9  CAR  HAR  106.48  3.000
 RTQ  HB9  CAR  CAP  109.86  3.000
 RTQ  HAR  CAR  CAP  109.09  3.000
 RTQ  HB9  CAR  CAS  110.46  3.000
 RTQ  HAR  CAR  CAS  109.51  3.000
 RTQ  CAP  CAR  CAS  111.30  3.000
 RTQ  HAP  CAP  HB7  106.49  3.000
 RTQ  HAP  CAP  CAR  109.29  3.000
 RTQ  HB7  CAP  CAR  109.53  3.000
 RTQ  HAP  CAP  CAN  108.63  3.000
 RTQ  HB7  CAP  CAN  111.09  3.000
 RTQ  CAR  CAP  CAN  111.65  3.000
 RTQ  HAM  NAM  CBR  118.27  3.000
 RTQ  HAM  NAM  CAL  118.04  3.000
 RTQ  CBR  NAM  CAL  121.89  3.000
 RTQ  CBT  CBR  OBS  120.06  3.000
 RTQ  OBS  CBR  NAM  123.57  3.000
 RTQ  CBT  CBR  NAM  116.28  3.000
 RTQ  HBT  CBT  HCI  107.31  3.000
 RTQ  HBT  CBT  NBP  111.24  3.000
 RTQ  HCI  CBT  NBP  107.71  3.000
 RTQ  HBT  CBT  CBR  107.35  3.000
 RTQ  HCI  CBT  CBR  107.37  3.000
 RTQ  NBP  CBT  CBR  115.51  3.000
 RTQ  HBP  NBP  CBO  119.32  3.000
 RTQ  HBP  NBP  CBT  117.98  3.000
 RTQ  CBO  NBP  CBT  120.02  3.000
 RTQ  CBN  CBO  OBQ  122.65  3.000
 RTQ  OBQ  CBO  NBP  122.96  3.000
 RTQ  CBN  CBO  NBP  114.32  3.000
 RTQ  HCH  CBN  HBN  106.63  3.000
 RTQ  HCH  CBN  OBI  112.62  3.000
 RTQ  HBN  CBN  OBI  106.13  3.000
 RTQ  HCH  CBN  CBO  111.14  3.000
 RTQ  HBN  CBN  CBO  107.44  3.000
 RTQ  OBI  CBN  CBO  112.44  3.000
 RTQ  CBE  OBI  CBN  119.33  3.000
 RTQ  CBD  CBE  CBG  119.89  3.000
 RTQ  CBD  CBE  OBI  115.74  3.000
 RTQ  CBG  CBE  OBI  124.35  3.000
 RTQ  HBG  CBG  CAX  118.92  3.000
 RTQ  HBG  CBG  CBE  121.06  3.000
 RTQ  CAX  CBG  CBE  120.01  3.000
 RTQ  CBH  CAX  CBG  119.99  3.000
 RTQ  CBH  CAX  CAT  120.40  3.000
 RTQ  CBG  CAX  CAT  119.61  3.000
 RTQ  HBH  CBH  CBF  120.23  3.000
 RTQ  HBH  CBH  CAX  120.03  3.000
 RTQ  CBF  CBH  CAX  119.74  3.000
 RTQ  HBF  CBF  CBD  119.43  3.000
 RTQ  HBF  CBF  CBH  119.95  3.000
 RTQ  CBD  CBF  CBH  120.62  3.000
 RTQ  HBD  CBD  CBF  120.69  3.000
 RTQ  HBD  CBD  CBE  119.57  3.000
 RTQ  CBF  CBD  CBE  119.74  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
 RTQ  CONST_01  CAY  CAW  CBA  CBC     0.00   0.0  0
 RTQ  CONST_02  CAY  CAZ  CBB  CBC     0.00   0.0  0
 RTQ  CONST_03  CAZ  CBB  CBC  CBA     0.00   0.0  0
 RTQ  CONST_04  CAZ  CAY  CAW  CBA     0.00   0.0  0
 RTQ  CONST_05  CAW  CBA  CBC  CBB     0.00   0.0  0
 RTQ  CONST_06  CAW  CAY  CAZ  CBB     0.00   0.0  0
 RTQ  CONST_07  CBH  CAX  CBG  CBE     0.00   0.0  0
 RTQ  CONST_08  CBH  CBF  CBD  CBE     0.00   0.0  0
 RTQ  CONST_09  CBF  CBH  CAX  CBG     0.00   0.0  0
 RTQ  CONST_10  CBF  CBD  CBE  CBG     0.00   0.0  0
 RTQ  CONST_11  CBD  CBE  CBG  CAX     0.00   0.0  0
 RTQ  CONST_12  CBD  CBF  CBH  CAX     0.00   0.0  0
 RTQ  CONST_13  CAL  CAJ  N    CA    180.00   0.0  0
 RTQ  CONST_14  CAL  CAJ  N    CAF     0.00   0.0  0
 RTQ  CONST_15  CBT  CBR  NAM  CAL   180.00   0.0  0
 RTQ  CONST_17  CAW  CBA  CBC  OBK   180.00   0.0  0
 RTQ  CONST_18  CAZ  CBB  CBC  OBK   180.00   0.0  0
 RTQ  CONST_19  CAV  CAW  CBA  CBC   180.00   0.0  0
 RTQ  CONST_20  OBJ  CBB  CBC  CBA   180.00   0.0  0
 RTQ  CONST_21  CAY  CAZ  CBB  OBJ   180.00   0.0  0
 RTQ  CONST_22  CAV  CAW  CAY  CAZ   180.00   0.0  0
 RTQ  CONST_23  OAK  CAJ  N    CA      0.00   0.0  0
 RTQ  CONST_24  OAK  CAJ  N    CAF   180.00   0.0  0
 RTQ  CONST_25  OBS  CBR  NAM  CAL     0.00   0.0  0
 RTQ  CONST_27  HAZ  CAZ  CBB  CBC   180.00   0.0  0
 RTQ  CONST_28  HAY  CAY  CAW  CBA   180.00   0.0  0
 RTQ  CONST_29  HBA  CBA  CBC  CBB   180.00   0.0  0
 RTQ  CONST_30  HBG  CBG  CAX  CAT     0.00   0.0  0
 RTQ  CONST_31  HBH  CBH  CAX  CAT     0.00   0.0  0
 RTQ  CONST_32  HBD  CBD  CBE  OBI     0.00   0.0  0
 RTQ  CONST_33  HBF  CBF  CBD  CBE   180.00   0.0  0
 RTQ  CONST_34  HAM  NAM  CBR  CBT     0.00   0.0  0
 RTQ  CONST_35  HBP  NBP  CBO  CBN     0.00   0.0  0
 RTQ  Var_01    CA   C    OAI  CAT   174.94  30.0  1
 RTQ  Var_02    CAE  CAF  N    CA     54.87  30.0  3
 RTQ  Var_03    CAE  CAC  CB   CA    -54.02  30.0  1
 RTQ  Var_04    CAF  CAE  CAC  CB     54.78  30.0  1
 RTQ  Var_05    N    CAF  CAE  CAC   -54.97  30.0  1
 RTQ  Var_06    CAS  CAQ  CAO  CAN   -57.03  30.0  1
 RTQ  Var_07    CAS  CAR  CAP  CAN    56.33  30.0  1
 RTQ  Var_08    CAR  CAS  CAQ  CAO    54.93  30.0  1
 RTQ  Var_09    CAP  CAR  CAS  CAQ   -54.28  30.0  1
 RTQ  Var_10    NBP  CBT  CBR  NAM    40.24  30.0  1
 RTQ  Var_11    CBO  NBP  CBT  CBR    70.83  30.0  1
 RTQ  Var_12    OBI  CBN  CBO  NBP   171.07  30.0  1
 RTQ  Var_13    CBG  CBE  OBI  CBN     5.21  30.0  1
 RTQ  Var_14    CBA  CBC  OBK  CBM     1.83  30.0  2
 RTQ  Var_15    CAU  CAV  CAW  CBA   -77.04  30.0  2
 RTQ  Var_16    CAZ  CBB  OBJ  CBL    -1.08  30.0  2
 RTQ  Var_17    CAT  CAU  CAV  CAW   -65.93  30.0  3
 RTQ  Var_18    HCF  CBM  OBK  CBC   179.73  30.0  3
 RTQ  Var_19    HBL  CBL  OBJ  CBB  -179.79  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
 RTQ  chir_01  CAT  CAU  OAI  CAX  negativ
 RTQ  chir_02  CA   N    CB   C    negativ
 RTQ  chir_03  CAL  NAM  CAN  CAJ  positiv
 RTQ  chir_04  CAN  CAO  CAP  CAL  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
 RTQ  plan-1  OAI  0.020
 RTQ  plan-1  C    0.020
 RTQ  plan-1  O    0.020
 RTQ  plan-1  CA   0.020
 RTQ  plan-2  CAT  0.020
 RTQ  plan-2  OBI  0.020
 RTQ  plan-2  CBE  0.020
 RTQ  plan-2  CBG  0.020
 RTQ  plan-2  CAX  0.020
 RTQ  plan-2  CBH  0.020
 RTQ  plan-2  CBF  0.020
 RTQ  plan-2  CBD  0.020
 RTQ  plan-2  HBG  0.020
 RTQ  plan-2  HBH  0.020
 RTQ  plan-2  HBF  0.020
 RTQ  plan-2  HBD  0.020
 RTQ  plan-3  OBK  0.020
 RTQ  plan-3  CBC  0.020
 RTQ  plan-3  CBA  0.020
 RTQ  plan-3  CBB  0.020
 RTQ  plan-3  OBJ  0.020
 RTQ  plan-3  CAZ  0.020
 RTQ  plan-3  CAY  0.020
 RTQ  plan-3  CAW  0.020
 RTQ  plan-3  CAV  0.020
 RTQ  plan-3  HBA  0.020
 RTQ  plan-3  HAZ  0.020
 RTQ  plan-3  HAY  0.020
 RTQ  plan-4  CAL  0.020
 RTQ  plan-4  NAM  0.020
 RTQ  plan-4  CBR  0.020
 RTQ  plan-4  OBS  0.020
 RTQ  plan-4  CBT  0.020
 RTQ  plan-4  HAM  0.020
 RTQ  plan-5  CBT  0.020
 RTQ  plan-5  NBP  0.020
 RTQ  plan-5  CBO  0.020
 RTQ  plan-5  OBQ  0.020
 RTQ  plan-5  CBN  0.020
 RTQ  plan-5  HBP  0.020
 RTQ  plan-6  CA   0.020
 RTQ  plan-6  CAF  0.020
 RTQ  plan-6  N    0.020
 RTQ  plan-6  CAJ  0.020
 RTQ  plan-6  OAK  0.020
 RTQ  plan-6  CAL  0.020

