# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 13:40:28 2021
#   Inital geometry file: a 234 line input string
#   Ligand name: (3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@@H](CC=C)c3cc(OC)c(OC)c(OC)c3)c4cccc(OCC(O)=O)c4)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
 37L  37L  '(3-{(1R)-3-(3,4-dimethoxyphenyl)-1-[({(2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)pent-4-enoyl]piperidin-2-yl}carbonyl)oxy]propyl}phenoxy)acetic acid'  ligand  98  51  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_37L
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
 37L  CAD  C  CH3   0  -0.439  -11.6093   8.4366   -5.7177
 37L  OBE  O  O2    0  -0.468  -12.8092   7.7175   -5.5112
 37L  CBS  C  CR6   0   0.348  -13.3963   7.1337   -6.5703
 37L  CAS  C  CR16  0  -0.499  -12.8826   7.1576   -7.8663
 37L  CBU  C  CR6   0   0.169  -14.5916   6.4625   -6.3076
 37L  OBG  O  O2    0  -0.480  -15.0877   6.4138   -5.0441
 37L  CAF  C  CH3   0  -0.409  -15.9504   7.4944   -4.7150
 37L  CBT  C  CR6   0   0.344  -15.2723   5.8280   -7.3508
 37L  OBF  O  O2    0  -0.464  -16.4207   5.2185   -7.0069
 37L  CAE  C  CH3   0  -0.443  -17.2159   4.6535   -8.0305
 37L  CAT  C  CR16  0  -0.451  -14.7451   5.8372   -8.6396
 37L  CBP  C  CR6   0   0.210  -13.5544   6.5088   -8.8933
 37L  CBW  C  CH1   0  -0.504  -13.0039   6.5709  -10.3038
 37L  CAW  C  CH2   0  -0.457  -13.9286   7.3932  -11.2162
 37L  CAK  C  C1    0  -0.163  -13.3527   7.6096  -12.5809
 37L  CAA  C  C2    0  -0.536  -12.9318   8.7837  -13.0372
 37L  CBL  C  C     0   0.619  -12.8077   5.1544  -10.8406
 37L  OAI  O  O     0  -0.496  -13.6718   4.6440  -11.5405
 37L  N    N  NT    0  -0.455  -11.6751   4.4929  -10.5094
 37L  CBB  C  CH2   0  -0.331  -10.6215   4.9725   -9.6255
 37L  CAV  C  CH2   0  -0.421   -9.2659   4.9014  -10.3107
 37L  CAU  C  CH2   0  -0.455   -8.9779   3.4813  -10.7790
 37L  CB   C  CH2   0  -0.423  -10.1232   2.9651  -11.6418
 37L  CA   C  CH1   0  -0.263  -11.4835   3.1270  -10.9679
 37L  C    C  C     0   0.607  -11.6940   2.1457   -9.8183
 37L  O    O  O     0  -0.431  -11.0139   1.1726   -9.6187
 37L  OBI  O  O2    0  -0.454  -12.7502   2.4799   -9.0937
 37L  CBV  C  CH1   0  -0.014  -13.0351   1.7305   -7.9000
 37L  CBA  C  CH2   0  -0.477  -14.5212   1.9181   -7.6252
 37L  CAY  C  CH2   0  -0.507  -14.9844   1.2559   -6.3279
 37L  CBM  C  CR6   0   0.113  -14.7242  -0.2257   -6.2550
 37L  CAQ  C  CR16  0  -0.433  -15.2346  -1.0778   -7.2420
 37L  CAO  C  CR16  0  -0.331  -13.9883  -0.7783   -5.2242
 37L  CAP  C  CR16  0  -0.373  -13.7617  -2.1545   -5.1626
 37L  CBQ  C  CR6   0   0.292  -14.2635  -2.9951   -6.1394
 37L  OBC  O  O2    0  -0.466  -14.0989  -4.3327   -6.1757
 37L  CAB  C  CH3   0  -0.435  -13.3731  -4.9385   -5.1270
 37L  CBR  C  CR6   0   0.326  -15.0115  -2.4425   -7.2009
 37L  OBD  O  O2    0  -0.466  -15.4620  -3.3251   -8.1137
 37L  CAC  C  CH3   0  -0.438  -16.1795  -2.8271   -9.2235
 37L  CBO  C  CR6   0   0.110  -12.1822   2.2401   -6.7699
 37L  CAR  C  CR16  0  -0.395  -11.4386   1.3516   -6.0157
 37L  CAN  C  CR16  0  -0.303  -12.2025   3.5919   -6.4289
 37L  CAL  C  CR16  0  -0.240  -11.4952   4.0243   -5.3226
 37L  CAM  C  CR16  0  -0.380  -10.7661   3.1327   -4.5410
 37L  CBN  C  CR6   0   0.417  -10.7370   1.7890   -4.8939
 37L  OBH  O  O2    0  -0.472  -10.0404   0.8325   -4.2333
 37L  CAX  C  CH2   0  -0.336   -9.5443   1.1125   -2.9583
 37L  CBJ  C  C     0   0.512  -10.6571   1.1791   -1.9311
 37L  OAJ  O  OH1   0  -0.589  -10.1783   1.5329   -0.7477
 37L  OAG  O  O     0  -0.417  -11.8089   0.9242   -2.1572
 37L  H1   H  HCH3  0   0.262  -11.3218   8.8391   -4.7497
 37L  H2   H  HCH3  0   0.226  -10.8037   7.7938   -6.0822
 37L  H3   H  HCH3  0   0.231  -11.7451   9.2649   -6.4176
 37L  H4   H  HCR6  0   0.276  -11.9641   7.6840   -8.0894
 37L  H5   H  HCH3  0   0.236  -16.3254   7.3122   -3.7093
 37L  H6   H  HCH3  0   0.221  -15.4223   8.4510   -4.7230
 37L  H7   H  HCH3  0   0.220  -16.8007   7.5573   -5.3984
 37L  H8   H  HCH3  0   0.262  -18.1047   4.2570   -7.5462
 37L  H9   H  HCH3  0   0.234  -17.5187   5.3993   -8.7700
 37L  H10  H  HCH3  0   0.224  -16.7048   3.8355   -8.5452
 37L  H11  H  HCR6  0   0.273  -15.2487   5.3223   -9.4465
 37L  H12  H  HCH1  0   0.281  -12.0511   7.1028  -10.2749
 37L  H13  H  HCH2  0   0.249  -14.0942   8.3577  -10.7306
 37L  H14  H  HCH2  0   0.245  -14.9015   6.9033  -11.2924
 37L  H15  H  H     0   0.246  -13.2756   6.7370  -13.2215
 37L  H16  H  H     0   0.237  -12.5129   8.8885  -14.0297
 37L  H17  H  H     0   0.233  -12.9914   9.6847  -12.4370
 37L  H18  H  HCH2  0   0.271  -10.8276   5.9839   -9.2957
 37L  H19  H  HCH2  0   0.248  -10.6090   4.3598   -8.7160
 37L  H20  H  HCH2  0   0.243   -8.5008   5.2426   -9.6110
 37L  H21  H  HCH2  0   0.227   -9.2575   5.5890  -11.1613
 37L  H22  H  HCH2  0   0.226   -8.8417   2.8310   -9.9108
 37L  H23  H  HCH2  0   0.243   -8.0446   3.4473  -11.3439
 37L  H24  H  HCH2  0   0.250   -9.9717   1.9202  -11.9130
 37L  H25  H  HCH2  0   0.244  -10.1572   3.5283  -12.5778
 37L  H26  H  HCH1  0   0.318  -12.2651   2.9064  -11.6985
 37L  H27  H  HCH1  0   0.261  -12.8258   0.6717   -8.0715
 37L  H28  H  HCH2  0   0.253  -14.7454   2.9848   -7.5641
 37L  H29  H  HCH2  0   0.247  -15.0880   1.5246   -8.4738
 37L  H30  H  HCH2  0   0.248  -14.5069   1.7456   -5.4769
 37L  H31  H  HCH2  0   0.257  -16.0568   1.4455   -6.2235
 37L  H32  H  HCR6  0   0.272  -15.8164  -0.6500   -8.0492
 37L  H33  H  HCR6  0   0.250  -13.5654  -0.1439   -4.4541
 37L  H34  H  HCR6  0   0.277  -13.1852  -2.5503   -4.3373
 37L  H35  H  HCH3  0   0.258  -13.3565  -6.0052   -5.3374
 37L  H36  H  HCH3  0   0.226  -12.3432  -4.5741   -5.0767
 37L  H37  H  HCH3  0   0.226  -13.8482  -4.7798   -4.1546
 37L  H38  H  HCH3  0   0.259  -16.4270  -3.6862   -9.8423
 37L  H39  H  HCH3  0   0.227  -17.1073  -2.3319   -8.9244
 37L  H40  H  HCH3  0   0.226  -15.5836  -2.1261   -9.8147
 37L  H41  H  HCR6  0   0.259  -11.4209   0.2999   -6.2746
 37L  H42  H  HCR6  0   0.263  -12.7763   4.2986   -7.0139
 37L  H43  H  HCR6  0   0.257  -11.5180   5.0706   -5.0454
 37L  H44  H  HCR6  0   0.276  -10.2396   3.5122   -3.6757
 37L  H45  H  HCH2  0   0.315   -8.8804   0.2861   -2.6936
 37L  H46  H  HCH2  0   0.273   -8.9353   2.0215   -2.9215
 37L  H47  H  HOH1  0   0.487  -10.8854   1.5400   -0.0848

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
 37L  CAA  CAK  double    1.328  0.020  1.328
 37L  CAK  CAW  single    1.497  0.020  1.497
 37L  CAW  CBW  single    1.537  0.020  1.537
 37L  OAI  CBL  double    1.224  0.020  1.224
 37L  CBL  CBW  single    1.528  0.020  1.528
 37L  CBL  N    single    1.353  0.020  1.353
 37L  CB   CA   single    1.527  0.020  1.527
 37L  CB   CAU  single    1.524  0.020  1.524
 37L  CA   N    single    1.453  0.020  1.453
 37L  CA   C    single    1.526  0.020  1.526
 37L  CBW  CBP  single    1.515  0.020  1.515
 37L  N    CBB  single    1.456  0.020  1.456
 37L  CAU  CAV  single    1.523  0.020  1.523
 37L  CAV  CBB  single    1.521  0.020  1.521
 37L  C    O    double    1.204  0.020  1.204
 37L  C    OBI  single    1.324  0.020  1.324
 37L  CBP  CAT  aromatic  1.390  0.020  1.390
 37L  CBP  CAS  aromatic  1.388  0.020  1.388
 37L  CAT  CBT  aromatic  1.393  0.020  1.393
 37L  OBD  CAC  single    1.412  0.020  1.412
 37L  OBD  CBR  single    1.347  0.020  1.347
 37L  CAE  OBF  single    1.414  0.020  1.414
 37L  OBI  CBV  single    1.438  0.020  1.438
 37L  OBC  CAB  single    1.412  0.020  1.412
 37L  OBC  CBQ  single    1.348  0.020  1.348
 37L  CAS  CBS  aromatic  1.394  0.020  1.394
 37L  CBR  CBQ  aromatic  1.411  0.020  1.411
 37L  CBR  CAQ  aromatic  1.383  0.020  1.383
 37L  CBT  OBF  single    1.345  0.020  1.345
 37L  CBT  CBU  aromatic  1.398  0.020  1.398
 37L  CBQ  CAP  aromatic  1.383  0.020  1.383
 37L  CAQ  CBM  aromatic  1.400  0.020  1.400
 37L  CBV  CBA  single    1.523  0.020  1.523
 37L  CBV  CBO  single    1.505  0.020  1.505
 37L  CBA  CAY  single    1.528  0.020  1.528
 37L  CBS  CBU  aromatic  1.396  0.020  1.396
 37L  CBS  OBE  single    1.344  0.020  1.344
 37L  CAP  CAO  aromatic  1.396  0.020  1.396
 37L  CBU  OBG  single    1.358  0.020  1.358
 37L  CBM  CAO  aromatic  1.382  0.020  1.382
 37L  CBM  CAY  single    1.506  0.020  1.506
 37L  CBO  CAN  aromatic  1.394  0.020  1.394
 37L  CBO  CAR  aromatic  1.382  0.020  1.382
 37L  CAD  OBE  single    1.414  0.020  1.414
 37L  CAN  CAL  aromatic  1.382  0.020  1.382
 37L  CAR  CBN  aromatic  1.394  0.020  1.394
 37L  OBG  CAF  single    1.421  0.020  1.421
 37L  CAL  CAM  aromatic  1.392  0.020  1.392
 37L  CBN  CAM  aromatic  1.390  0.020  1.390
 37L  CBN  OBH  single    1.355  0.020  1.355
 37L  OBH  CAX  single    1.396  0.020  1.396
 37L  CAX  CBJ  single    1.516  0.020  1.516
 37L  CBJ  OAG  double    1.201  0.020  1.201
 37L  CBJ  OAJ  single    1.325  0.020  1.325
 37L  CAD  H1   single    0.970  0.020  1.090
 37L  CAD  H2   single    0.970  0.020  1.090
 37L  CAD  H3   single    0.970  0.020  1.090
 37L  CAS  H4   single    0.930  0.020  1.080
 37L  CAF  H5   single    0.970  0.020  1.090
 37L  CAF  H6   single    0.970  0.020  1.090
 37L  CAF  H7   single    0.970  0.020  1.090
 37L  CAE  H8   single    0.970  0.020  1.090
 37L  CAE  H9   single    0.970  0.020  1.090
 37L  CAE  H10  single    0.970  0.020  1.090
 37L  CAT  H11  single    0.930  0.020  1.080
 37L  CBW  H12  single    0.970  0.020  1.090
 37L  CAW  H13  single    0.970  0.020  1.090
 37L  CAW  H14  single    0.970  0.020  1.090
 37L  CAK  H15  single    0.930  0.020  1.080
 37L  CAA  H16  single    0.930  0.020  1.080
 37L  CAA  H17  single    0.930  0.020  1.080
 37L  CBB  H18  single    0.970  0.020  1.090
 37L  CBB  H19  single    0.970  0.020  1.090
 37L  CAV  H20  single    0.970  0.020  1.090
 37L  CAV  H21  single    0.970  0.020  1.090
 37L  CAU  H22  single    0.970  0.020  1.090
 37L  CAU  H23  single    0.970  0.020  1.090
 37L  CB   H24  single    0.970  0.020  1.090
 37L  CB   H25  single    0.970  0.020  1.090
 37L  CA   H26  single    0.970  0.020  1.090
 37L  CBV  H27  single    0.970  0.020  1.090
 37L  CBA  H28  single    0.970  0.020  1.090
 37L  CBA  H29  single    0.970  0.020  1.090
 37L  CAY  H30  single    0.970  0.020  1.090
 37L  CAY  H31  single    0.970  0.020  1.090
 37L  CAQ  H32  single    0.930  0.020  1.080
 37L  CAO  H33  single    0.930  0.020  1.080
 37L  CAP  H34  single    0.930  0.020  1.080
 37L  CAB  H35  single    0.970  0.020  1.090
 37L  CAB  H36  single    0.970  0.020  1.090
 37L  CAB  H37  single    0.970  0.020  1.090
 37L  CAC  H38  single    0.970  0.020  1.090
 37L  CAC  H39  single    0.970  0.020  1.090
 37L  CAC  H40  single    0.970  0.020  1.090
 37L  CAR  H41  single    0.930  0.020  1.080
 37L  CAN  H42  single    0.930  0.020  1.080
 37L  CAL  H43  single    0.930  0.020  1.080
 37L  CAM  H44  single    0.930  0.020  1.080
 37L  CAX  H45  single    0.970  0.020  1.090
 37L  CAX  H46  single    0.970  0.020  1.090
 37L  OAJ  H47  single    0.850  0.020  0.980

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
 37L  H3   CAD  H2   108.89  3.000
 37L  H3   CAD  H1   108.81  3.000
 37L  H2   CAD  H1   108.64  3.000
 37L  H3   CAD  OBE  111.94  3.000
 37L  H2   CAD  OBE  112.02  3.000
 37L  H1   CAD  OBE  106.43  3.000
 37L  CBS  OBE  CAD  118.45  3.000
 37L  CBU  CBS  CAS  119.92  3.000
 37L  CBU  CBS  OBE  115.76  3.000
 37L  CAS  CBS  OBE  124.33  3.000
 37L  H4   CAS  CBP  119.06  3.000
 37L  H4   CAS  CBS  120.85  3.000
 37L  CBP  CAS  CBS  120.09  3.000
 37L  CBT  CBU  OBG  120.00  3.000
 37L  OBG  CBU  CBS  120.34  3.000
 37L  CBT  CBU  CBS  119.66  3.000
 37L  CAF  OBG  CBU  114.19  3.000
 37L  H7   CAF  H6   108.73  3.000
 37L  H7   CAF  H5   108.62  3.000
 37L  H6   CAF  H5   108.64  3.000
 37L  H7   CAF  OBG  111.79  3.000
 37L  H6   CAF  OBG  111.75  3.000
 37L  H5   CAF  OBG  107.20  3.000
 37L  CAT  CBT  OBF  124.26  3.000
 37L  OBF  CBT  CBU  115.51  3.000
 37L  CAT  CBT  CBU  120.22  3.000
 37L  CAE  OBF  CBT  118.44  3.000
 37L  H10  CAE  H9   108.75  3.000
 37L  H10  CAE  H8   108.61  3.000
 37L  H9   CAE  H8   108.89  3.000
 37L  H10  CAE  OBF  112.14  3.000
 37L  H9   CAE  OBF  111.90  3.000
 37L  H8   CAE  OBF  106.44  3.000
 37L  H11  CAT  CBP  119.51  3.000
 37L  H11  CAT  CBT  120.74  3.000
 37L  CBP  CAT  CBT  119.75  3.000
 37L  CBW  CBP  CAT  120.05  3.000
 37L  CAT  CBP  CAS  120.34  3.000
 37L  CBW  CBP  CAS  119.58  3.000
 37L  H12  CBW  CBL  110.42  3.000
 37L  H12  CBW  CAW  106.26  3.000
 37L  CBL  CBW  CAW  111.39  3.000
 37L  H12  CBW  CBP  108.21  3.000
 37L  CBL  CBW  CBP  109.62  3.000
 37L  CAW  CBW  CBP  110.84  3.000
 37L  H14  CAW  H13  106.98  3.000
 37L  H14  CAW  CAK  110.12  3.000
 37L  H13  CAW  CAK  109.63  3.000
 37L  H14  CAW  CBW  109.71  3.000
 37L  H13  CAW  CBW  107.43  3.000
 37L  CAK  CAW  CBW  112.77  3.000
 37L  H15  CAK  CAA  119.05  3.000
 37L  H15  CAK  CAW  116.69  3.000
 37L  CAA  CAK  CAW  124.26  3.000
 37L  H17  CAA  H16  116.65  3.000
 37L  H17  CAA  CAK  121.80  3.000
 37L  H16  CAA  CAK  121.55  3.000
 37L  N    CBL  OAI  121.83  3.000
 37L  N    CBL  CBW  118.36  3.000
 37L  OAI  CBL  CBW  119.81  3.000
 37L  CA   N    CBB  113.92  3.000
 37L  CBB  N    CBL  126.38  3.000
 37L  CA   N    CBL  119.52  3.000
 37L  H19  CBB  H18  105.74  3.000
 37L  H19  CBB  CAV  109.72  3.000
 37L  H18  CBB  CAV  110.50  3.000
 37L  H19  CBB  N    109.13  3.000
 37L  H18  CBB  N    110.76  3.000
 37L  CAV  CBB  N    110.85  3.000
 37L  H21  CAV  H20  107.26  3.000
 37L  H21  CAV  CAU  110.22  3.000
 37L  H20  CAV  CAU  110.86  3.000
 37L  H21  CAV  CBB  109.14  3.000
 37L  H20  CAV  CBB  108.75  3.000
 37L  CAU  CAV  CBB  110.53  3.000
 37L  H23  CAU  H22  106.61  3.000
 37L  H23  CAU  CB   109.82  3.000
 37L  H22  CAU  CB   109.98  3.000
 37L  H23  CAU  CAV  110.49  3.000
 37L  H22  CAU  CAV  109.52  3.000
 37L  CB   CAU  CAV  110.36  3.000
 37L  H25  CB   H24  106.57  3.000
 37L  H25  CB   CA   107.20  3.000
 37L  H24  CB   CA   109.59  3.000
 37L  H25  CB   CAU  109.50  3.000
 37L  H24  CB   CAU  111.17  3.000
 37L  CA   CB   CAU  112.57  3.000
 37L  H26  CA   C    105.98  3.000
 37L  H26  CA   CB   108.72  3.000
 37L  C    CA   CB   112.78  3.000
 37L  H26  CA   N    107.85  3.000
 37L  C    CA   N    110.40  3.000
 37L  CB   CA   N    110.88  3.000
 37L  OBI  C    O    124.34  3.000
 37L  OBI  C    CA   111.10  3.000
 37L  O    C    CA   124.53  3.000
 37L  CBV  OBI  C    118.74  3.000
 37L  H27  CBV  CBO  109.72  3.000
 37L  H27  CBV  CBA  109.55  3.000
 37L  CBO  CBV  CBA  112.08  3.000
 37L  H27  CBV  OBI  109.68  3.000
 37L  CBO  CBV  OBI  109.55  3.000
 37L  CBA  CBV  OBI  106.20  3.000
 37L  H29  CBA  H28  106.77  3.000
 37L  H29  CBA  CAY  110.22  3.000
 37L  H28  CBA  CAY  108.27  3.000
 37L  H29  CBA  CBV  108.75  3.000
 37L  H28  CBA  CBV  109.32  3.000
 37L  CAY  CBA  CBV  113.30  3.000
 37L  H31  CAY  H30  106.06  3.000
 37L  H31  CAY  CBM  109.59  3.000
 37L  H30  CAY  CBM  109.15  3.000
 37L  H31  CAY  CBA  107.64  3.000
 37L  H30  CAY  CBA  109.55  3.000
 37L  CBM  CAY  CBA  114.52  3.000
 37L  CAO  CBM  CAQ  118.46  3.000
 37L  CAO  CBM  CAY  121.44  3.000
 37L  CAQ  CBM  CAY  120.10  3.000
 37L  H32  CAQ  CBR  119.90  3.000
 37L  H32  CAQ  CBM  118.74  3.000
 37L  CBR  CAQ  CBM  121.37  3.000
 37L  H33  CAO  CAP  118.85  3.000
 37L  H33  CAO  CBM  120.25  3.000
 37L  CAP  CAO  CBM  120.90  3.000
 37L  H34  CAP  CBQ  120.65  3.000
 37L  H34  CAP  CAO  118.74  3.000
 37L  CBQ  CAP  CAO  120.61  3.000
 37L  CBR  CBQ  OBC  115.66  3.000
 37L  CBR  CBQ  CAP  119.04  3.000
 37L  OBC  CBQ  CAP  125.30  3.000
 37L  CAB  OBC  CBQ  117.94  3.000
 37L  H37  CAB  H36  108.65  3.000
 37L  H37  CAB  H35  108.73  3.000
 37L  H36  CAB  H35  108.74  3.000
 37L  H37  CAB  OBC  112.01  3.000
 37L  H36  CAB  OBC  112.04  3.000
 37L  H35  CAB  OBC  106.56  3.000
 37L  OBD  CBR  CBQ  115.49  3.000
 37L  CBQ  CBR  CAQ  119.61  3.000
 37L  OBD  CBR  CAQ  124.90  3.000
 37L  CAC  OBD  CBR  118.12  3.000
 37L  H40  CAC  H39  108.66  3.000
 37L  H40  CAC  H38  108.83  3.000
 37L  H39  CAC  H38  108.69  3.000
 37L  H40  CAC  OBD  111.96  3.000
 37L  H39  CAC  OBD  112.08  3.000
 37L  H38  CAC  OBD  106.51  3.000
 37L  CAN  CBO  CAR  119.83  3.000
 37L  CAR  CBO  CBV  119.80  3.000
 37L  CAN  CBO  CBV  120.25  3.000
 37L  H41  CAR  CBN  119.27  3.000
 37L  H41  CAR  CBO  120.15  3.000
 37L  CBN  CAR  CBO  120.55  3.000
 37L  H42  CAN  CAL  119.98  3.000
 37L  H42  CAN  CBO  120.58  3.000
 37L  CAL  CAN  CBO  119.44  3.000
 37L  H43  CAL  CAM  119.09  3.000
 37L  H43  CAL  CAN  119.76  3.000
 37L  CAM  CAL  CAN  121.13  3.000
 37L  H44  CAM  CBN  122.16  3.000
 37L  H44  CAM  CAL  118.65  3.000
 37L  CBN  CAM  CAL  119.19  3.000
 37L  OBH  CBN  CAM  124.72  3.000
 37L  OBH  CBN  CAR  115.45  3.000
 37L  CAM  CBN  CAR  119.83  3.000
 37L  CAX  OBH  CBN  119.08  3.000
 37L  H46  CAX  H45  106.37  3.000
 37L  H46  CAX  CBJ  110.43  3.000
 37L  H45  CAX  CBJ  108.37  3.000
 37L  H46  CAX  OBH  113.26  3.000
 37L  H45  CAX  OBH  106.58  3.000
 37L  CBJ  CAX  OBH  111.51  3.000
 37L  OAG  CBJ  OAJ  124.85  3.000
 37L  OAJ  CBJ  CAX  110.60  3.000
 37L  OAG  CBJ  CAX  124.54  3.000
 37L  H47  OAJ  CBJ  110.44  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
 37L  CONST_01  CAT  CBP  CAS  CBS     0.00   0.0  0
 37L  CONST_02  CAT  CBT  CBU  CBS     0.00   0.0  0
 37L  CONST_03  CBT  CAT  CBP  CAS     0.00   0.0  0
 37L  CONST_04  CBT  CBU  CBS  CAS     0.00   0.0  0
 37L  CONST_05  CBP  CAT  CBT  CBU     0.00   0.0  0
 37L  CONST_06  CBP  CAS  CBS  CBU     0.00   0.0  0
 37L  CONST_07  CBQ  CBR  CAQ  CBM     0.00   0.0  0
 37L  CONST_08  CBQ  CAP  CAO  CBM     0.00   0.0  0
 37L  CONST_09  CAP  CBQ  CBR  CAQ     0.00   0.0  0
 37L  CONST_10  CAP  CAO  CBM  CAQ     0.00   0.0  0
 37L  CONST_11  CBR  CBQ  CAP  CAO     0.00   0.0  0
 37L  CONST_12  CBR  CAQ  CBM  CAO     0.00   0.0  0
 37L  CONST_13  CAM  CAL  CAN  CBO     0.00   0.0  0
 37L  CONST_14  CAM  CBN  CAR  CBO     0.00   0.0  0
 37L  CONST_15  CAL  CAN  CBO  CAR     0.00   0.0  0
 37L  CONST_16  CAL  CAM  CBN  CAR     0.00   0.0  0
 37L  CONST_17  CBN  CAR  CBO  CAN     0.00   0.0  0
 37L  CONST_18  CBN  CAM  CAL  CAN     0.00   0.0  0
 37L  CONST_19  CBP  CAS  CBS  OBE   180.00   0.0  0
 37L  CONST_20  CBT  CBU  CBS  OBE   180.00   0.0  0
 37L  CONST_21  CBW  CBP  CAS  CBS   180.00   0.0  0
 37L  CONST_22  OBF  CBT  CBU  CBS   180.00   0.0  0
 37L  CONST_23  OBG  CBU  CBS  CAS   180.00   0.0  0
 37L  CONST_24  CAT  CBT  CBU  OBG   180.00   0.0  0
 37L  CONST_25  CBW  CBP  CAT  CBT   180.00   0.0  0
 37L  CONST_26  CBP  CAT  CBT  OBF   180.00   0.0  0
 37L  CONST_27  CAL  CAN  CBO  CBV   180.00   0.0  0
 37L  CONST_28  CBN  CAR  CBO  CBV   180.00   0.0  0
 37L  CONST_29  CBR  CAQ  CBM  CAY   180.00   0.0  0
 37L  CONST_30  CAP  CAO  CBM  CAY   180.00   0.0  0
 37L  CONST_31  OBD  CBR  CAQ  CBM   180.00   0.0  0
 37L  CONST_32  OBC  CBQ  CBR  CAQ   180.00   0.0  0
 37L  CONST_33  OBC  CBQ  CAP  CAO   180.00   0.0  0
 37L  CONST_34  OBD  CBR  CBQ  CAP   180.00   0.0  0
 37L  CONST_35  OBH  CBN  CAR  CBO   180.00   0.0  0
 37L  CONST_36  OBH  CBN  CAM  CAL   180.00   0.0  0
 37L  CONST_37  H11  CAT  CBP  CAS   180.00   0.0  0
 37L  CONST_38  H4   CAS  CBS  CBU   180.00   0.0  0
 37L  CONST_39  H34  CAP  CAO  CBM   180.00   0.0  0
 37L  CONST_40  H33  CAO  CBM  CAQ   180.00   0.0  0
 37L  CONST_41  H32  CAQ  CBM  CAO   180.00   0.0  0
 37L  CONST_42  H43  CAL  CAN  CBO   180.00   0.0  0
 37L  CONST_43  H42  CAN  CBO  CAR   180.00   0.0  0
 37L  CONST_44  H44  CAM  CBN  CAR   180.00   0.0  0
 37L  CONST_45  H41  CAR  CBO  CAN   180.00   0.0  0
 37L  CONST_46  CA   N    CBL  CBW   180.00   0.0  0
 37L  CONST_47  CBB  N    CBL  CBW     0.00   0.0  0
 37L  CONST_48  CA   N    CBL  OAI     0.00   0.0  0
 37L  CONST_49  CBB  N    CBL  OAI   180.00   0.0  0
 37L  CONST_50  H47  OAJ  CBJ  CAX   180.00   0.0  0
 37L  Var_01    CAU  CAV  CBB  N     -56.60  30.0  1
 37L  Var_02    CB   CAU  CAV  CBB    53.60  30.0  1
 37L  Var_03    CA   CB   CAU  CAV   -51.70  30.0  1
 37L  Var_04    CA   N    CBB  CAV    58.37  30.0  1
 37L  Var_05    CAS  CBS  OBE  CAD     1.77  30.0  1
 37L  Var_06    CBT  CBU  OBG  CAF   -91.26  30.0  1
 37L  Var_07    CAT  CBT  OBF  CAE    -6.16  30.0  2
 37L  Var_08    CAQ  CBM  CAY  CBA   -56.69  30.0  2
 37L  Var_09    CBR  CBQ  OBC  CAB  -179.17  30.0  2
 37L  Var_10    CBM  CAY  CBA  CBV   -57.81  30.0  3
 37L  Var_11    CBJ  CAX  OBH  CBN    71.63  30.0  3
 37L  Var_12    H1   CAD  OBE  CBS   178.77  30.0  3
 37L  Var_13    H5   CAF  OBG  CBU   176.70  30.0  3
 37L  Var_14    H8   CAE  OBF  CBT  -177.59  30.0  3
 37L  Var_15    H35  CAB  OBC  CBQ   179.84  30.0  3
 37L  Var_16    H38  CAC  OBD  CBR   178.60  30.0  3
 37L  Var_17    CAA  CAK  CAW  CBW  -110.61  30.0  1
 37L  Var_18    OAG  CBJ  CAX  OBH     5.30  30.0  3
 37L  Var_19    H16  CAA  CAK  CAW   179.38   0.0  2

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
 37L  chir_01  CBW  CAW  CBL  CBP  positiv
 37L  chir_02  CA   N    C    CB   positiv
 37L  chir_03  CBV  OBI  CBA  CBO  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
 37L  plan-1  OBE  0.020
 37L  plan-1  CBS  0.020
 37L  plan-1  CAS  0.020
 37L  plan-1  CBU  0.020
 37L  plan-1  OBG  0.020
 37L  plan-1  CBT  0.020
 37L  plan-1  OBF  0.020
 37L  plan-1  CAT  0.020
 37L  plan-1  CBP  0.020
 37L  plan-1  CBW  0.020
 37L  plan-1  H4   0.020
 37L  plan-1  H11  0.020
 37L  plan-2  CAY  0.020
 37L  plan-2  CBM  0.020
 37L  plan-2  CAQ  0.020
 37L  plan-2  CAO  0.020
 37L  plan-2  CAP  0.020
 37L  plan-2  CBQ  0.020
 37L  plan-2  OBC  0.020
 37L  plan-2  CBR  0.020
 37L  plan-2  OBD  0.020
 37L  plan-2  H32  0.020
 37L  plan-2  H33  0.020
 37L  plan-2  H34  0.020
 37L  plan-3  CBV  0.020
 37L  plan-3  CBO  0.020
 37L  plan-3  CAR  0.020
 37L  plan-3  CAN  0.020
 37L  plan-3  CAL  0.020
 37L  plan-3  CAM  0.020
 37L  plan-3  CBN  0.020
 37L  plan-3  OBH  0.020
 37L  plan-3  H41  0.020
 37L  plan-3  H42  0.020
 37L  plan-3  H43  0.020
 37L  plan-3  H44  0.020
 37L  plan-4  CBW  0.020
 37L  plan-4  CBL  0.020
 37L  plan-4  OAI  0.020
 37L  plan-4  N    0.020
 37L  plan-4  CBB  0.020
 37L  plan-4  CA   0.020
 37L  plan-5  CAX  0.020
 37L  plan-5  CBJ  0.020
 37L  plan-5  OAJ  0.020
 37L  plan-5  OAG  0.020
 37L  plan-5  H47  0.020
 37L  plan-6  CAW  0.020
 37L  plan-6  CAK  0.020
 37L  plan-6  CAA  0.020
 37L  plan-6  H15  0.020
 37L  plan-6  H16  0.020
 37L  plan-6  H17  0.020
 37L  plan-7  CA   0.020
 37L  plan-7  C    0.020
 37L  plan-7  O    0.020
 37L  plan-7  OBI  0.020

