# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 07:47:30 2022
#   Inital geometry file: a 217 line input string
#   Ligand name: (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CCC[C@]23C=C[C@@H]4CC[C@H](N4C3=O)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(N)=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
 RJQ  RJQ  (3~{S},7~{R},10~{R},13~{S})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxamide  ligand  89  48  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RJQ
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
 RJQ  N    N   NH1   0  -0.623  -1.6955  19.6237  19.5554
 RJQ  CA   C   CH1   0  -0.202  -0.3412  19.3165  19.1851
 RJQ  C    C   C     0   0.578   0.5493  20.4895  19.5843
 RJQ  O    O   O     0  -0.486   0.1303  21.6338  19.4758
 RJQ  CB   C   CH2   0  -0.529  -0.2090  19.1130  17.6582
 RJQ  CG   C   CR6   0   0.232  -1.1420  18.0534  17.1552
 RJQ  CD1  C   CR6   0  -0.120  -0.8408  16.6943  17.1846
 RJQ  CD2  C   CR16  0  -0.321  -2.3990  18.4119  16.6702
 RJQ  CE1  C   CR16  0  -0.198  -1.7361  15.7290  16.7491
 RJQ  CE2  C   CR16  0  -0.230  -3.3128  17.4639  16.2363
 RJQ  CZ   C   CR16  0  -0.277  -2.9796  16.1178  16.2754
 RJQ  CAK  C   C     0   0.523  -2.5365  18.7377  20.1251
 RJQ  CAM  C   CH3   0  -0.776  -3.9446  19.2379  20.3270
 RJQ  CAQ  C   CH2   0  -0.284   2.4240  18.8998  20.0632
 RJQ  CAR  C   CH2   0  -0.470   3.9111  19.2208  20.0344
 RJQ  CAS  C   CH2   0  -0.459   3.9866  20.5615  20.7482
 RJQ  CAT  C   CT    0  -0.081   2.7114  21.3090  20.2934
 RJQ  CAU  C   C     0   0.618   2.9956  22.0693  18.9938
 RJQ  CAX  C   C1    0  -0.128   2.2271  22.2194  21.3837
 RJQ  CAY  C   C1    0  -0.281   2.5638  23.4986  21.4323
 RJQ  CAZ  C   CH1   0  -0.055   3.3759  24.1291  20.3566
 RJQ  CBA  C   CH2   0  -0.451   2.9180  25.5028  19.8769
 RJQ  CBB  C   CH2   0  -0.486   3.5963  25.6174  18.5143
 RJQ  CBC  C   CH1   0  -0.181   3.5525  24.1789  17.9560
 RJQ  CBD  C   C     0   0.561   4.8694  23.8339  17.2793
 RJQ  CBG  C   CH1   0  -0.154   6.2757  24.0387  15.3346
 RJQ  CBH  C   C     0   0.564   7.3710  24.9022  15.9169
 RJQ  CBK  C   CH1   0  -0.210   9.7302  25.3890  15.9196
 RJQ  CBL  C   C     0   0.528   9.7473  26.7690  15.2625
 RJQ  CBN  C   CH2   0  -0.472  10.9336  24.5388  15.4978
 RJQ  CBO  C   CH2   0  -0.477  10.4476  23.8642  14.2270
 RJQ  CBP  C   CH1   0  -0.080   8.9712  23.5545  14.5075
 RJQ  CBQ  C   C1    0  -0.224   8.2027  23.4710  13.2142
 RJQ  CBR  C   C1    0  -0.193   6.9709  23.8806  12.9278
 RJQ  CBS  C   CH1   0  -0.330   6.0171  24.4996  13.8951
 RJQ  CBT  C   CH2   0  -0.464   4.5409  24.1637  13.7037
 RJQ  CBU  C   CH2   0  -0.284   3.9396  24.5517  15.0485
 RJQ  NAP  N   NT    0  -0.493   1.7903  20.2167  20.0105
 RJQ  NAW  N   NT    0  -0.501   3.3344  23.3558  19.1253
 RJQ  NBF  N   NT    0  -0.493   4.9999  24.1950  15.9913
 RJQ  NBJ  N   NT    0  -0.485   8.6007  24.6118  15.4590
 RJQ  OAL  O   O     0  -0.489  -2.2002  17.6083  20.4480
 RJQ  OAV  O   O     0  -0.485   2.9417  21.5186  17.9037
 RJQ  OBE  O   O     0  -0.484   5.7876  23.3276  17.9055
 RJQ  OBI  O   O     0  -0.479   7.1542  25.8351  16.6734
 RJQ  OBM  O   O     0  -0.473   9.1603  26.9998  14.2190
 RJQ  CL1  CL  CL    0  -0.129   0.7013  16.1599  17.7825
 RJQ  H    H   HNH1  0   0.398  -2.0412  20.5382  19.3084
 RJQ  HA   H   HCH1  0   0.292  -0.0574  18.4026  19.7054
 RJQ  HB1  H   HCH2  0   0.272   0.8283  18.8822  17.4079
 RJQ  HB2  H   HCH2  0   0.277  -0.4474  20.0584  17.1667
 RJQ  HD2  H   HCR6  0   0.259  -2.6592  19.4626  16.6315
 RJQ  HE1  H   HCR6  0   0.277  -1.4651  14.6823  16.7825
 RJQ  HE2  H   HCR6  0   0.260  -4.2802  17.7766  15.8663
 RJQ  HZ   H   HCR6  0   0.265  -3.6807  15.3665  15.9370
 RJQ  HAM  H   HCH3  0   0.263  -4.2718  19.0185  21.3423
 RJQ  HZL  H   HCH3  0   0.249  -4.0593  20.3046  20.1447
 RJQ  HZM  H   HCH3  0   0.266  -4.6097  18.7033  19.6473
 RJQ  HAQ  H   HCH2  0   0.252   2.1469  18.3805  20.9841
 RJQ  HZN  H   HCH2  0   0.254   2.1306  18.2755  19.2218
 RJQ  HAR  H   HCH2  0   0.260   4.5029  18.4503  20.5261
 RJQ  HZO  H   HCH2  0   0.249   4.2597  19.3070  19.0053
 RJQ  HAS  H   HCH2  0   0.261   3.9415  20.4177  21.8301
 RJQ  HZP  H   HCH2  0   0.268   4.8900  21.1312  20.5305
 RJQ  HAX  H   H     0   0.263   1.6573  21.7570  22.1818
 RJQ  HAY  H   H     0   0.262   2.2851  24.1206  22.2741
 RJQ  HAZ  H   HCH1  0   0.266   4.4172  24.2121  20.6998
 RJQ  HZQ  H   HCH2  0   0.258   3.2077  26.2980  20.5625
 RJQ  HBA  H   HCH2  0   0.246   1.8304  25.5167  19.7748
 RJQ  HZR  H   HCH2  0   0.254   4.6277  25.9541  18.6357
 RJQ  HBB  H   HCH2  0   0.270   3.0999  26.3177  17.8450
 RJQ  HBC  H   HCH1  0   0.285   2.7073  24.0614  17.2756
 RJQ  HBG  H   HCH1  0   0.286   6.5792  22.9853  15.3407
 RJQ  HBK  H   HCH1  0   0.289   9.6963  25.5079  17.0052
 RJQ  HBN  H   HCH2  0   0.260  11.1339  23.7982  16.2737
 RJQ  HZV  H   HCH2  0   0.267  11.8396  25.1266  15.3570
 RJQ  HBO  H   HCH2  0   0.264  11.0001  22.9587  13.9802
 RJQ  HZU  H   HCH2  0   0.249  10.5281  24.5436  13.3760
 RJQ  HBP  H   HCH1  0   0.273   8.9110  22.5820  15.0138
 RJQ  HBQ  H   H     0   0.256   8.7700  22.9934  12.4213
 RJQ  HBR  H   H     0   0.253   6.6160  23.7582  11.9098
 RJQ  HBS  H   HCH1  0   0.278   6.1115  25.5927  13.8479
 RJQ  HZT  H   HCH2  0   0.264   4.0884  24.7049  12.8738
 RJQ  HBT  H   HCH2  0   0.248   4.4126  23.0932  13.5272
 RJQ  HZS  H   HCH2  0   0.249   3.7194  25.6217  15.0900
 RJQ  HBU  H   HCH2  0   0.265   3.0207  24.0065  15.2557
 RJQ  HZW  H   HNH2  0   0.400  10.6171  28.5994  15.5387
 RJQ  HBV  H   HNH2  0   0.408  10.9488  27.4619  16.7844
 RJQ  NBV  N   NH2   0  -0.803  10.4885  27.6745  15.9157

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
 RJQ  CBR  CBQ  double    1.329  0.020  1.329
 RJQ  CBR  CBS  single    1.493  0.020  1.493
 RJQ  CBQ  CBP  single    1.507  0.020  1.507
 RJQ  CBO  CBP  single    1.534  0.020  1.534
 RJQ  CBO  CBN  single    1.519  0.020  1.519
 RJQ  CBT  CBS  single    1.526  0.020  1.526
 RJQ  CBT  CBU  single    1.523  0.020  1.523
 RJQ  CBS  CBG  single    1.533  0.020  1.533
 RJQ  CBP  NBJ  single    1.470  0.020  1.470
 RJQ  OBM  CBL  double    1.219  0.020  1.219
 RJQ  CBU  NBF  single    1.463  0.020  1.463
 RJQ  CBN  CBK  single    1.533  0.020  1.533
 RJQ  CBG  CBH  single    1.511  0.020  1.511
 RJQ  CBG  NBF  single    1.443  0.020  1.443
 RJQ  NBJ  CBK  single    1.446  0.020  1.446
 RJQ  NBJ  CBH  single    1.344  0.020  1.344
 RJQ  CBL  CBK  single    1.529  0.020  1.529
 RJQ  CBL  NBV  single    1.340  0.020  1.340
 RJQ  CBH  OBI  double    1.221  0.020  1.221
 RJQ  CE2  CZ   aromatic  1.387  0.020  1.387
 RJQ  CE2  CD2  aromatic  1.386  0.020  1.386
 RJQ  CZ   CE1  aromatic  1.386  0.020  1.386
 RJQ  NBF  CBD  single    1.344  0.020  1.344
 RJQ  CE1  CD1  aromatic  1.387  0.020  1.387
 RJQ  CD2  CG   aromatic  1.394  0.020  1.394
 RJQ  CG   CD1  aromatic  1.392  0.020  1.392
 RJQ  CG   CB   single    1.499  0.020  1.499
 RJQ  CD1  CL1  single    1.738  0.020  1.738
 RJQ  CBD  CBC  single    1.520  0.020  1.520
 RJQ  CBD  OBE  double    1.221  0.020  1.221
 RJQ  CB   CA   single    1.546  0.020  1.546
 RJQ  CBC  CBB  single    1.544  0.020  1.544
 RJQ  CBC  NAW  single    1.446  0.020  1.446
 RJQ  OAV  CAU  double    1.223  0.020  1.223
 RJQ  CBB  CBA  single    1.526  0.020  1.526
 RJQ  NAW  CAU  single    1.337  0.020  1.337
 RJQ  NAW  CAZ  single    1.455  0.020  1.455
 RJQ  CA   N    single    1.437  0.020  1.437
 RJQ  CA   C    single    1.526  0.020  1.526
 RJQ  CAU  CAT  single    1.532  0.020  1.532
 RJQ  O    C    double    1.223  0.020  1.223
 RJQ  N    CAK  single    1.348  0.020  1.348
 RJQ  C    NAP  single    1.340  0.020  1.340
 RJQ  CBA  CAZ  single    1.525  0.020  1.525
 RJQ  CAK  OAL  double    1.222  0.020  1.222
 RJQ  CAK  CAM  single    1.508  0.020  1.508
 RJQ  NAP  CAQ  single    1.462  0.020  1.462
 RJQ  NAP  CAT  single    1.457  0.020  1.457
 RJQ  CAR  CAQ  single    1.522  0.020  1.522
 RJQ  CAR  CAS  single    1.521  0.020  1.521
 RJQ  CAZ  CAY  single    1.488  0.020  1.488
 RJQ  CAT  CAS  single    1.546  0.020  1.546
 RJQ  CAT  CAX  single    1.501  0.020  1.501
 RJQ  CAY  CAX  double    1.324  0.020  1.324
 RJQ  N    H    single    0.860  0.020  1.020
 RJQ  CA   HA   single    0.970  0.020  1.090
 RJQ  CB   HB1  single    0.970  0.020  1.090
 RJQ  CB   HB2  single    0.970  0.020  1.090
 RJQ  CD2  HD2  single    0.930  0.020  1.080
 RJQ  CE1  HE1  single    0.930  0.020  1.080
 RJQ  CE2  HE2  single    0.930  0.020  1.080
 RJQ  CZ   HZ   single    0.930  0.020  1.080
 RJQ  CAM  HAM  single    0.970  0.020  1.090
 RJQ  CAM  HZL  single    0.970  0.020  1.090
 RJQ  CAM  HZM  single    0.970  0.020  1.090
 RJQ  CAQ  HAQ  single    0.970  0.020  1.090
 RJQ  CAQ  HZN  single    0.970  0.020  1.090
 RJQ  CAR  HAR  single    0.970  0.020  1.090
 RJQ  CAR  HZO  single    0.970  0.020  1.090
 RJQ  CAS  HAS  single    0.970  0.020  1.090
 RJQ  CAS  HZP  single    0.970  0.020  1.090
 RJQ  CAX  HAX  single    0.930  0.020  1.080
 RJQ  CAY  HAY  single    0.930  0.020  1.080
 RJQ  CAZ  HAZ  single    0.970  0.020  1.090
 RJQ  CBA  HZQ  single    0.970  0.020  1.090
 RJQ  CBA  HBA  single    0.970  0.020  1.090
 RJQ  CBB  HZR  single    0.970  0.020  1.090
 RJQ  CBB  HBB  single    0.970  0.020  1.090
 RJQ  CBC  HBC  single    0.970  0.020  1.090
 RJQ  CBG  HBG  single    0.970  0.020  1.090
 RJQ  CBK  HBK  single    0.970  0.020  1.090
 RJQ  CBN  HBN  single    0.970  0.020  1.090
 RJQ  CBN  HZV  single    0.970  0.020  1.090
 RJQ  CBO  HBO  single    0.970  0.020  1.090
 RJQ  CBO  HZU  single    0.970  0.020  1.090
 RJQ  CBP  HBP  single    0.970  0.020  1.090
 RJQ  CBQ  HBQ  single    0.930  0.020  1.080
 RJQ  CBR  HBR  single    0.930  0.020  1.080
 RJQ  CBS  HBS  single    0.970  0.020  1.090
 RJQ  CBT  HZT  single    0.970  0.020  1.090
 RJQ  CBT  HBT  single    0.970  0.020  1.090
 RJQ  CBU  HZS  single    0.970  0.020  1.090
 RJQ  CBU  HBU  single    0.970  0.020  1.090
 RJQ  NBV  HZW  single    0.860  0.020  1.020
 RJQ  NBV  HBV  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
 RJQ  H    N    CAK  119.07  3.000
 RJQ  H    N    CA   116.98  3.000
 RJQ  CAK  N    CA   123.80  3.000
 RJQ  HA   CA   CB   109.82  3.000
 RJQ  HA   CA   C    111.59  3.000
 RJQ  CB   CA   C    108.04  3.000
 RJQ  HA   CA   N    107.56  3.000
 RJQ  C    CA   N    108.55  3.000
 RJQ  CB   CA   N    111.29  3.000
 RJQ  NAP  C    O    122.39  3.000
 RJQ  NAP  C    CA   117.85  3.000
 RJQ  O    C    CA   119.74  3.000
 RJQ  HB2  CB   HB1  106.69  3.000
 RJQ  HB2  CB   CG   108.97  3.000
 RJQ  HB1  CB   CG   111.41  3.000
 RJQ  HB2  CB   CA   108.17  3.000
 RJQ  HB1  CB   CA   109.60  3.000
 RJQ  CG   CB   CA   111.80  3.000
 RJQ  CD2  CG   CD1  116.96  3.000
 RJQ  CD1  CG   CB   123.25  3.000
 RJQ  CD2  CG   CB   119.75  3.000
 RJQ  CL1  CD1  CE1  117.83  3.000
 RJQ  CL1  CD1  CG   119.95  3.000
 RJQ  CE1  CD1  CG   122.22  3.000
 RJQ  HD2  CD2  CE2  119.59  3.000
 RJQ  HD2  CD2  CG   118.58  3.000
 RJQ  CE2  CD2  CG   121.83  3.000
 RJQ  HE1  CE1  CZ   120.44  3.000
 RJQ  HE1  CE1  CD1  120.14  3.000
 RJQ  CZ   CE1  CD1  119.42  3.000
 RJQ  HE2  CE2  CZ   120.32  3.000
 RJQ  HE2  CE2  CD2  119.92  3.000
 RJQ  CZ   CE2  CD2  119.76  3.000
 RJQ  HZ   CZ   CE2  120.62  3.000
 RJQ  HZ   CZ   CE1  119.57  3.000
 RJQ  CE2  CZ   CE1  119.82  3.000
 RJQ  OAL  CAK  CAM  121.89  3.000
 RJQ  CAM  CAK  N    114.90  3.000
 RJQ  OAL  CAK  N    123.20  3.000
 RJQ  HZM  CAM  HZL  108.17  3.000
 RJQ  HZM  CAM  HAM  107.39  3.000
 RJQ  HZL  CAM  HAM  108.78  3.000
 RJQ  HZM  CAM  CAK  108.87  3.000
 RJQ  HZL  CAM  CAK  113.65  3.000
 RJQ  HAM  CAM  CAK  109.79  3.000
 RJQ  HZN  CAQ  HAQ  108.09  3.000
 RJQ  HZN  CAQ  NAP  111.84  3.000
 RJQ  HAQ  CAQ  NAP  110.39  3.000
 RJQ  HZN  CAQ  CAR  111.71  3.000
 RJQ  HAQ  CAQ  CAR  111.35  3.000
 RJQ  NAP  CAQ  CAR  103.46  3.000
 RJQ  HZO  CAR  HAR  107.97  3.000
 RJQ  HZO  CAR  CAS  110.95  3.000
 RJQ  HAR  CAR  CAS  112.64  3.000
 RJQ  HZO  CAR  CAQ  110.32  3.000
 RJQ  HAR  CAR  CAQ  111.92  3.000
 RJQ  CAS  CAR  CAQ  103.04  3.000
 RJQ  HZP  CAS  HAS  107.51  3.000
 RJQ  HZP  CAS  CAT  111.84  3.000
 RJQ  HAS  CAS  CAT  108.71  3.000
 RJQ  HZP  CAS  CAR  114.09  3.000
 RJQ  HAS  CAS  CAR  110.29  3.000
 RJQ  CAT  CAS  CAR  104.31  3.000
 RJQ  NAP  CAT  CAX  113.07  3.000
 RJQ  CAX  CAT  CAU  112.03  3.000
 RJQ  NAP  CAT  CAU  108.95  3.000
 RJQ  CAX  CAT  CAS  110.22  3.000
 RJQ  NAP  CAT  CAS  102.48  3.000
 RJQ  CAU  CAT  CAS  109.65  3.000
 RJQ  OAV  CAU  NAW  122.16  3.000
 RJQ  NAW  CAU  CAT  116.18  3.000
 RJQ  OAV  CAU  CAT  121.64  3.000
 RJQ  HAX  CAX  CAY  121.25  3.000
 RJQ  HAX  CAX  CAT  116.47  3.000
 RJQ  CAY  CAX  CAT  122.06  3.000
 RJQ  HAY  CAY  CAZ  117.32  3.000
 RJQ  HAY  CAY  CAX  121.20  3.000
 RJQ  CAZ  CAY  CAX  121.45  3.000
 RJQ  HAZ  CAZ  NAW  109.35  3.000
 RJQ  HAZ  CAZ  CBA  108.33  3.000
 RJQ  NAW  CAZ  CBA  101.77  3.000
 RJQ  HAZ  CAZ  CAY  108.86  3.000
 RJQ  CBA  CAZ  CAY  116.43  3.000
 RJQ  NAW  CAZ  CAY  111.78  3.000
 RJQ  HBA  CBA  HZQ  108.32  3.000
 RJQ  HBA  CBA  CBB  110.98  3.000
 RJQ  HZQ  CBA  CBB  112.88  3.000
 RJQ  HBA  CBA  CAZ  109.86  3.000
 RJQ  HZQ  CBA  CAZ  112.31  3.000
 RJQ  CBB  CBA  CAZ  102.41  3.000
 RJQ  HBB  CBB  HZR  107.51  3.000
 RJQ  HBB  CBB  CBC  111.36  3.000
 RJQ  HZR  CBB  CBC  110.75  3.000
 RJQ  HBB  CBB  CBA  113.24  3.000
 RJQ  HZR  CBB  CBA  110.10  3.000
 RJQ  CBC  CBB  CBA  103.90  3.000
 RJQ  HBC  CBC  NAW  109.03  3.000
 RJQ  HBC  CBC  CBD  111.64  3.000
 RJQ  NAW  CBC  CBD  111.18  3.000
 RJQ  HBC  CBC  CBB  110.35  3.000
 RJQ  NAW  CBC  CBB  104.01  3.000
 RJQ  CBD  CBC  CBB  110.36  3.000
 RJQ  OBE  CBD  NBF  121.99  3.000
 RJQ  OBE  CBD  CBC  121.13  3.000
 RJQ  NBF  CBD  CBC  116.73  3.000
 RJQ  HBG  CBG  NBF  110.26  3.000
 RJQ  HBG  CBG  CBS  109.92  3.000
 RJQ  NBF  CBG  CBS  104.21  3.000
 RJQ  HBG  CBG  CBH  110.25  3.000
 RJQ  NBF  CBG  CBH  113.80  3.000
 RJQ  CBS  CBG  CBH  108.19  3.000
 RJQ  OBI  CBH  NBJ  122.61  3.000
 RJQ  OBI  CBH  CBG  123.14  3.000
 RJQ  NBJ  CBH  CBG  114.11  3.000
 RJQ  HBK  CBK  NBJ  110.53  3.000
 RJQ  HBK  CBK  CBN  110.99  3.000
 RJQ  NBJ  CBK  CBN  103.15  3.000
 RJQ  HBK  CBK  CBL  109.22  3.000
 RJQ  NBJ  CBK  CBL  110.91  3.000
 RJQ  CBN  CBK  CBL  111.95  3.000
 RJQ  OBM  CBL  NBV  123.74  3.000
 RJQ  NBV  CBL  CBK  114.00  3.000
 RJQ  OBM  CBL  CBK  122.23  3.000
 RJQ  HZV  CBN  HBN  107.79  3.000
 RJQ  HZV  CBN  CBO  113.44  3.000
 RJQ  HBN  CBN  CBO  110.63  3.000
 RJQ  HZV  CBN  CBK  112.91  3.000
 RJQ  HBN  CBN  CBK  108.96  3.000
 RJQ  CBO  CBN  CBK  103.03  3.000
 RJQ  HZU  CBO  HBO  107.66  3.000
 RJQ  HZU  CBO  CBP  109.81  3.000
 RJQ  HBO  CBO  CBP  111.21  3.000
 RJQ  HZU  CBO  CBN  110.62  3.000
 RJQ  HBO  CBO  CBN  113.37  3.000
 RJQ  CBP  CBO  CBN  104.16  3.000
 RJQ  HBP  CBP  NBJ  108.95  3.000
 RJQ  HBP  CBP  CBQ  108.59  3.000
 RJQ  NBJ  CBP  CBQ  117.84  3.000
 RJQ  HBP  CBP  CBO  108.41  3.000
 RJQ  NBJ  CBP  CBO  102.45  3.000
 RJQ  CBQ  CBP  CBO  110.18  3.000
 RJQ  HBQ  CBQ  CBR  117.54  3.000
 RJQ  HBQ  CBQ  CBP  112.63  3.000
 RJQ  CBR  CBQ  CBP  129.83  3.000
 RJQ  HBR  CBR  CBS  116.47  3.000
 RJQ  HBR  CBR  CBQ  118.06  3.000
 RJQ  CBS  CBR  CBQ  125.47  3.000
 RJQ  HBS  CBS  CBT  107.27  3.000
 RJQ  HBS  CBS  CBR  109.26  3.000
 RJQ  CBT  CBS  CBR  116.46  3.000
 RJQ  HBS  CBS  CBG  108.97  3.000
 RJQ  CBT  CBS  CBG  102.40  3.000
 RJQ  CBR  CBS  CBG  112.08  3.000
 RJQ  HBT  CBT  HZT  108.36  3.000
 RJQ  HBT  CBT  CBU  110.23  3.000
 RJQ  HZT  CBT  CBU  112.46  3.000
 RJQ  HBT  CBT  CBS  110.46  3.000
 RJQ  HZT  CBT  CBS  112.84  3.000
 RJQ  CBU  CBT  CBS  102.42  3.000
 RJQ  HBU  CBU  HZS  108.24  3.000
 RJQ  HBU  CBU  NBF  111.53  3.000
 RJQ  HZS  CBU  NBF  111.11  3.000
 RJQ  HBU  CBU  CBT  111.95  3.000
 RJQ  HZS  CBU  CBT  111.24  3.000
 RJQ  NBF  CBU  CBT  102.75  3.000
 RJQ  CAT  NAP  CAQ  113.22  3.000
 RJQ  CAT  NAP  C    119.65  3.000
 RJQ  CAQ  NAP  C    126.59  3.000
 RJQ  CBC  NAW  CAZ  112.18  3.000
 RJQ  CAZ  NAW  CAU  127.02  3.000
 RJQ  CBC  NAW  CAU  120.42  3.000
 RJQ  CBU  NBF  CBG  111.95  3.000
 RJQ  CBG  NBF  CBD  119.52  3.000
 RJQ  CBU  NBF  CBD  127.79  3.000
 RJQ  CBP  NBJ  CBK  113.32  3.000
 RJQ  CBK  NBJ  CBH  119.34  3.000
 RJQ  CBP  NBJ  CBH  127.34  3.000
 RJQ  HBV  NBV  HZW  117.33  3.000
 RJQ  HBV  NBV  CBL  122.08  3.000
 RJQ  HZW  NBV  CBL  120.58  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
 RJQ  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 RJQ  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 RJQ  CONST_03  CE2  CZ   CE1  CD1     0.00   0.0  0
 RJQ  CONST_04  CE2  CD2  CG   CD1     0.00   0.0  0
 RJQ  CONST_05  CE1  CZ   CE2  CD2     0.00   0.0  0
 RJQ  CONST_06  CE1  CD1  CG   CD2     0.00   0.0  0
 RJQ  CONST_07  CBC  NAW  CAU  CAT   180.00   0.0  0
 RJQ  CONST_08  CAZ  NAW  CAU  CAT     0.00   0.0  0
 RJQ  CONST_09  CE2  CD2  CG   CB    180.00   0.0  0
 RJQ  CONST_10  CE1  CD1  CG   CB    180.00   0.0  0
 RJQ  CONST_11  CL1  CD1  CG   CD2   180.00   0.0  0
 RJQ  CONST_12  CL1  CD1  CE1  CZ    180.00   0.0  0
 RJQ  CONST_14  CBG  NBF  CBD  CBC   180.00   0.0  0
 RJQ  CONST_15  OAV  CAU  NAW  CAZ   180.00   0.0  0
 RJQ  CONST_16  OAV  CAU  NAW  CBC     0.00   0.0  0
 RJQ  CONST_17  HE2  CE2  CD2  CG    180.00   0.0  0
 RJQ  CONST_18  HE1  CE1  CD1  CG    180.00   0.0  0
 RJQ  CONST_19  HZ   CZ   CE1  CD1   180.00   0.0  0
 RJQ  CONST_20  HD2  CD2  CG   CD1   180.00   0.0  0
 RJQ  CONST_21  CAQ  NAP  C    CA      0.00   0.0  0
 RJQ  CONST_22  CAT  NAP  C    CA    180.00   0.0  0
 RJQ  CONST_23  CAQ  NAP  C    O     180.00   0.0  0
 RJQ  CONST_24  CAT  NAP  C    O       0.00   0.0  0
 RJQ  CONST_25  OBE  CBD  NBF  CBG     0.00   0.0  0
 RJQ  CONST_26  OBE  CBD  NBF  CBU   180.00   0.0  0
 RJQ  CONST_27  HZW  NBV  CBL  CBK   180.00   0.0  0
 RJQ  CONST_28  HBV  NBV  CBL  CBK     0.00   0.0  0
 RJQ  CONST_29  OAL  CAK  N    CA      0.00   0.0  0
 RJQ  CONST_30  CAM  CAK  N    CA    180.00   0.0  0
 RJQ  CONST_31  H    N    CAK  CAM     0.00   0.0  0
 RJQ  Var_01    CAT  CAS  CAR  CAQ   -36.99  30.0  1
 RJQ  Var_02    CAT  NAP  CAQ  CAR   -14.73  30.0  1
 RJQ  Var_03    NAP  CAQ  CAR  CAS    31.48  30.0  1
 RJQ  Var_04    CAZ  CAY  CAX  CAT     3.92  30.0  1
 RJQ  Var_05    CBC  CBB  CBA  CAZ    35.83  30.0  1
 RJQ  Var_06    CBT  CBU  NBF  CBG    17.95  30.0  1
 RJQ  Var_07    CBP  CBO  CBN  CBK   -37.54  30.0  1
 RJQ  Var_08    NBF  CBU  CBT  CBS   -35.47  30.0  1
 RJQ  Var_09    CD2  CG   CB   CA     93.44  30.0  3
 RJQ  Var_10    HAM  CAM  CAK  N    -132.02  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
 RJQ  chir_01  CA   CB   N    C    positiv
 RJQ  chir_02  CAT  CAU  CAS  CAX  negativ
 RJQ  chir_03  CAZ  NAW  CAY  CBA  positiv
 RJQ  chir_04  CBC  NAW  CBB  CBD  negativ
 RJQ  chir_05  CBG  NBF  CBS  CBH  negativ
 RJQ  chir_06  CBK  NBJ  CBL  CBN  positiv
 RJQ  chir_07  CBP  NBJ  CBO  CBQ  positiv
 RJQ  chir_08  CBS  CBG  CBT  CBR  positiv

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
 RJQ  plan-1  CAT  0.020
 RJQ  plan-1  CAU  0.020
 RJQ  plan-1  CAZ  0.020
 RJQ  plan-1  CBC  0.020
 RJQ  plan-1  NAW  0.020
 RJQ  plan-1  OAV  0.020
 RJQ  plan-2  CB   0.020
 RJQ  plan-2  CG   0.020
 RJQ  plan-2  CD1  0.020
 RJQ  plan-2  CD2  0.020
 RJQ  plan-2  CE1  0.020
 RJQ  plan-2  CE2  0.020
 RJQ  plan-2  CZ   0.020
 RJQ  plan-2  CL1  0.020
 RJQ  plan-2  HD2  0.020
 RJQ  plan-2  HE1  0.020
 RJQ  plan-2  HE2  0.020
 RJQ  plan-2  HZ   0.020
 RJQ  plan-3  N    0.020
 RJQ  plan-3  CA   0.020
 RJQ  plan-3  CAK  0.020
 RJQ  plan-3  CAM  0.020
 RJQ  plan-3  OAL  0.020
 RJQ  plan-3  H    0.020
 RJQ  plan-4  CBC  0.020
 RJQ  plan-4  CBD  0.020
 RJQ  plan-4  CBG  0.020
 RJQ  plan-4  CBU  0.020
 RJQ  plan-4  NBF  0.020
 RJQ  plan-4  OBE  0.020
 RJQ  plan-5  CBG  0.020
 RJQ  plan-5  CBH  0.020
 RJQ  plan-5  CBK  0.020
 RJQ  plan-5  CBP  0.020
 RJQ  plan-5  NBJ  0.020
 RJQ  plan-5  OBI  0.020
 RJQ  plan-6  CBK  0.020
 RJQ  plan-6  CBL  0.020
 RJQ  plan-6  OBM  0.020
 RJQ  plan-6  HZW  0.020
 RJQ  plan-6  HBV  0.020
 RJQ  plan-6  NBV  0.020
 RJQ  plan-7  CA   0.020
 RJQ  plan-7  C    0.020
 RJQ  plan-7  O    0.020
 RJQ  plan-7  CAQ  0.020
 RJQ  plan-7  CAT  0.020
 RJQ  plan-7  NAP  0.020

