# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 23:58:58 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
#
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
 4C1  4C1  N-(6-{3-[4-(dimethylamino)butoxy]-5-propoxyphenoxy}-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-3,4-dimethoxybenzenesulfonamide  ligand  87  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4C1
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
 4C1  CAY  C  CH3   0  -0.443  -4.2251  -0.4508  -1.7614
 4C1  OAX  O  O2    0  -0.454  -4.1850  -1.4498  -0.7617
 4C1  CAS  C  CR6   0   0.318  -3.7848  -1.0952   0.4690
 4C1  CAR  C  CR16  0  -0.354  -3.5556   0.2037   0.8791
 4C1  CAT  C  CR6   0   0.340  -3.5930  -2.1607   1.3804
 4C1  OAW  O  O2    0  -0.455  -3.8741  -3.3782   0.9074
 4C1  CAZ  C  CH3   0  -0.445  -3.6631  -4.4985   1.7480
 4C1  CAU  C  CR16  0  -0.367  -3.1329  -1.8938   2.6600
 4C1  CAV  C  CR16  0  -0.251  -2.8801  -0.5878   3.0655
 4C1  CAQ  C  CR6   0  -0.198  -3.1027   0.4443   2.1789
 4C1  SAN  S  S     0   1.355  -2.8075   2.1079   2.6783
 4C1  OAO  O  OS    0  -0.646  -3.8053   2.9445   2.0341
 4C1  OAP  O  OS    0  -0.654  -2.6420   2.1470   4.1212
 4C1  NAM  N  NC1   0  -0.795  -1.3320   2.5665   2.0571
 4C1  CAB  C  CR6   0   0.161  -1.1590   2.5717   0.6520
 4C1  CAA  C  CR16  0  -0.325  -1.6703   3.6376  -0.0892
 4C1  CAF  C  CR56  0   0.323  -1.5000   3.6132  -1.4542
 4C1  NAI  N  NR5   0  -0.585  -1.8832   4.4899  -2.4469
 4C1  CAK  C  CH3   0  -0.535  -2.6244   5.7071  -2.2402
 4C1  CAH  C  CR5   0   0.657  -1.4506   4.0298  -3.6662
 4C1  OAJ  O  O     0  -0.499  -1.6161   4.5563  -4.7513
 4C1  NAG  N  NR5   0  -0.587  -0.7851   2.8463  -3.4182
 4C1  CAL  C  CH3   0  -0.536  -0.1809   2.0164  -4.4288
 4C1  CAE  C  CR56  0   0.366  -0.8077   2.5715  -2.0741
 4C1  CAD  C  CR16  0  -0.423  -0.2734   1.5190  -1.3575
 4C1  CAC  C  CR6   0   0.367  -0.4751   1.5235   0.0210
 4C1  OBA  O  O2    0  -0.519  -0.0027   0.5520   0.8469
 4C1  CBB  C  CR6   0   0.364   0.6399  -0.5355   0.3097
 4C1  CBC  C  CR16  0  -0.478   2.0137  -0.6054   0.4530
 4C1  CBG  C  CR16  0  -0.458  -0.1060  -1.5154  -0.3231
 4C1  CBF  C  CR6   0   0.413   0.5692  -2.6194  -0.8442
 4C1  OBH  O  O2    0  -0.474  -0.0414  -3.6239  -1.4930
 4C1  CBJ  C  CH2   0  -0.180  -1.4228  -3.4954  -1.7986
 4C1  CBK  C  CH2   0  -0.458  -1.8656  -4.7059  -2.5909
 4C1  CBL  C  CH3   0  -0.673  -3.3368  -4.5874  -2.9669
 4C1  CBE  C  CR16  0  -0.461   1.9502  -2.7248  -0.7102
 4C1  CBD  C  CR6   0   0.414   2.6698  -1.7253  -0.0640
 4C1  OBI  O  O2    0  -0.476   3.9979  -1.9074   0.0049
 4C1  CBM  C  CH2   0  -0.173   4.8056  -0.9127   0.6197
 4C1  CBN  C  CH2   0  -0.455   6.2550  -1.3211   0.4674
 4C1  CBO  C  CH2   0  -0.452   7.1864  -0.3276   1.1529
 4C1  CBP  C  CH2   0  -0.251   8.6473  -0.6986   0.9374
 4C1  NBQ  N  NT    0  -0.407   9.5834   0.2630   1.4908
 4C1  CBR  C  CH3   0  -0.528   9.5638   0.2812   2.9382
 4C1  CBS  C  CH3   0  -0.519  10.9244   0.0125   1.0079
 4C1  H1   H  HCH3  0   0.268  -4.4818  -0.9527  -2.6904
 4C1  H2   H  HCH3  0   0.241  -4.9801   0.3115  -1.5524
 4C1  H3   H  HCH3  0   0.215  -3.2530   0.0381  -1.8800
 4C1  H4   H  HCR6  0   0.303  -3.7309   1.0308   0.2048
 4C1  H5   H  HCH3  0   0.266  -3.9411  -5.3728   1.1663
 4C1  H6   H  HCH3  0   0.236  -2.6161  -4.5888   2.0471
 4C1  H7   H  HCH3  0   0.239  -4.2870  -4.4543   2.6439
 4C1  H8   H  HCR6  0   0.297  -2.9739  -2.6943   3.3688
 4C1  H9   H  HCR6  0   0.282  -2.5266  -0.4031   4.0698
 4C1  H10  H  HNC1  0   0.416  -0.5647   2.1713   2.5914
 4C1  H11  H  HCR6  0   0.285  -2.1734   4.4517   0.4129
 4C1  H12  H  HCH3  0   0.256  -2.0643   6.4004  -1.6130
 4C1  H13  H  HCH3  0   0.269  -2.8083   6.1777  -3.2013
 4C1  H14  H  HCH3  0   0.255  -3.5827   5.4966  -1.7655
 4C1  H15  H  HCH3  0   0.271  -0.1983   2.5420  -5.3787
 4C1  H16  H  HCH3  0   0.258   0.8549   1.7997  -4.1711
 4C1  H17  H  HCH3  0   0.254  -0.7220   1.0765  -4.5392
 4C1  H18  H  HCR6  0   0.301   0.2664   0.7235  -1.8523
 4C1  H19  H  HCR6  0   0.291   2.5354   0.1965   0.9561
 4C1  H20  H  HCR6  0   0.287  -1.1775  -1.4002  -0.3975
 4C1  H21  H  HCH2  0   0.228  -2.0157  -3.4233  -0.8820
 4C1  H22  H  HCH2  0   0.214  -1.5928  -2.5792  -2.3773
 4C1  H23  H  HCH2  0   0.232  -1.2559  -4.8011  -3.4925
 4C1  H24  H  HCH2  0   0.231  -1.7039  -5.6091  -1.9971
 4C1  H25  H  HCH3  0   0.238  -3.6828  -5.4855  -3.4771
 4C1  H26  H  HCH3  0   0.226  -3.9613  -4.4425  -2.0842
 4C1  H27  H  HCH3  0   0.223  -3.5080  -3.7416  -3.6349
 4C1  H28  H  HCR6  0   0.270   2.4676  -3.5837  -1.1193
 4C1  H29  H  HCH2  0   0.224   4.6380   0.0602   0.1443
 4C1  H30  H  HCH2  0   0.224   4.5421  -0.8142   1.6794
 4C1  H31  H  HCH2  0   0.233   6.4008  -2.3178   0.8938
 4C1  H32  H  HCH2  0   0.232   6.5025  -1.3884  -0.5961
 4C1  H33  H  HCH2  0   0.223   7.0173   0.6791   0.7589
 4C1  H34  H  HCH2  0   0.229   6.9455  -0.2908   2.2188
 4C1  H35  H  HCH2  0   0.184   8.8317  -1.7141   1.3333
 4C1  H36  H  HCH2  0   0.225   8.8263  -0.7553  -0.1407
 4C1  H38  H  HCH3  0   0.189   9.8337  -0.6899   3.3849
 4C1  H39  H  HCH3  0   0.233  10.2709   1.0249   3.3084
 4C1  H40  H  HCH3  0   0.236   8.5785   0.5556   3.3139
 4C1  H41  H  HCH3  0   0.231  10.9526   0.0720  -0.0813
 4C1  H42  H  HCH3  0   0.230  11.6097   0.7655   1.4000
 4C1  H43  H  HCH3  0   0.188  11.3158  -0.9758   1.2990

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
 4C1  CAL  NAG  single    1.440  0.020  1.440
 4C1  OAJ  CAH  double    1.217  0.020  1.217
 4C1  CBL  CBK  single    1.523  0.020  1.523
 4C1  NAG  CAH  single    1.380  0.020  1.380
 4C1  NAG  CAE  single    1.372  0.020  1.372
 4C1  CAH  NAI  single    1.373  0.020  1.373
 4C1  CAE  CAD  aromatic  1.381  0.020  1.381
 4C1  CAE  CAF  aromatic  1.396  0.020  1.396
 4C1  NAI  CAK  single    1.440  0.020  1.440
 4C1  NAI  CAF  single    1.379  0.020  1.379
 4C1  CBK  CBJ  single    1.513  0.020  1.513
 4C1  CAD  CAC  aromatic  1.393  0.020  1.393
 4C1  CBJ  OBH  single    1.421  0.020  1.421
 4C1  CAF  CAA  aromatic  1.376  0.020  1.376
 4C1  OBH  CBF  single    1.343  0.020  1.343
 4C1  CBR  NBQ  single    1.448  0.020  1.448
 4C1  CBF  CBG  aromatic  1.395  0.020  1.395
 4C1  CBF  CBE  aromatic  1.391  0.020  1.391
 4C1  CBG  CBB  aromatic  1.384  0.020  1.384
 4C1  CBE  CBD  aromatic  1.391  0.020  1.391
 4C1  CAC  OBA  single    1.360  0.020  1.360
 4C1  CAC  CAB  aromatic  1.402  0.020  1.402
 4C1  CBP  NBQ  single    1.452  0.020  1.452
 4C1  CBP  CBO  single    1.523  0.020  1.523
 4C1  CAA  CAB  aromatic  1.395  0.020  1.395
 4C1  CBB  OBA  single    1.373  0.020  1.373
 4C1  CBB  CBC  aromatic  1.383  0.020  1.383
 4C1  CBD  OBI  single    1.342  0.020  1.342
 4C1  CBD  CBC  aromatic  1.397  0.020  1.397
 4C1  NBQ  CBS  single    1.447  0.020  1.447
 4C1  OBI  CBM  single    1.421  0.020  1.421
 4C1  CBN  CBO  single    1.525  0.020  1.525
 4C1  CBN  CBM  single    1.514  0.020  1.514
 4C1  CAB  NAM  single    1.416  0.020  1.416
 4C1  OAW  CAZ  single    1.416  0.020  1.416
 4C1  OAW  CAT  single    1.336  0.020  1.336
 4C1  CAU  CAT  aromatic  1.386  0.020  1.386
 4C1  CAU  CAV  aromatic  1.391  0.020  1.391
 4C1  CAT  CAS  aromatic  1.415  0.020  1.415
 4C1  CAV  CAQ  aromatic  1.379  0.020  1.379
 4C1  NAM  SAN  single    1.665  0.020  1.665
 4C1  CAS  OAX  single    1.342  0.020  1.342
 4C1  CAS  CAR  aromatic  1.381  0.020  1.381
 4C1  OAX  CAY  single    1.414  0.020  1.414
 4C1  CAQ  CAR  aromatic  1.397  0.020  1.397
 4C1  CAQ  SAN  single    1.762  0.020  1.762
 4C1  SAN  OAP  double    1.453  0.020  1.453
 4C1  SAN  OAO  double    1.453  0.020  1.453
 4C1  CAY  H1   single    0.970  0.020  1.090
 4C1  CAY  H2   single    0.970  0.020  1.090
 4C1  CAY  H3   single    0.970  0.020  1.090
 4C1  CAR  H4   single    0.930  0.020  1.080
 4C1  CAZ  H5   single    0.970  0.020  1.090
 4C1  CAZ  H6   single    0.970  0.020  1.090
 4C1  CAZ  H7   single    0.970  0.020  1.090
 4C1  CAU  H8   single    0.930  0.020  1.080
 4C1  CAV  H9   single    0.930  0.020  1.080
 4C1  NAM  H10  single    0.890  0.020  1.040
 4C1  CAA  H11  single    0.930  0.020  1.080
 4C1  CAK  H12  single    0.970  0.020  1.090
 4C1  CAK  H13  single    0.970  0.020  1.090
 4C1  CAK  H14  single    0.970  0.020  1.090
 4C1  CAL  H15  single    0.970  0.020  1.090
 4C1  CAL  H16  single    0.970  0.020  1.090
 4C1  CAL  H17  single    0.970  0.020  1.090
 4C1  CAD  H18  single    0.930  0.020  1.080
 4C1  CBC  H19  single    0.930  0.020  1.080
 4C1  CBG  H20  single    0.930  0.020  1.080
 4C1  CBJ  H21  single    0.970  0.020  1.090
 4C1  CBJ  H22  single    0.970  0.020  1.090
 4C1  CBK  H23  single    0.970  0.020  1.090
 4C1  CBK  H24  single    0.970  0.020  1.090
 4C1  CBL  H25  single    0.970  0.020  1.090
 4C1  CBL  H26  single    0.970  0.020  1.090
 4C1  CBL  H27  single    0.970  0.020  1.090
 4C1  CBE  H28  single    0.930  0.020  1.080
 4C1  CBM  H29  single    0.970  0.020  1.090
 4C1  CBM  H30  single    0.970  0.020  1.090
 4C1  CBN  H31  single    0.970  0.020  1.090
 4C1  CBN  H32  single    0.970  0.020  1.090
 4C1  CBO  H33  single    0.970  0.020  1.090
 4C1  CBO  H34  single    0.970  0.020  1.090
 4C1  CBP  H35  single    0.970  0.020  1.090
 4C1  CBP  H36  single    0.970  0.020  1.090
 4C1  CBR  H38  single    0.970  0.020  1.090
 4C1  CBR  H39  single    0.970  0.020  1.090
 4C1  CBR  H40  single    0.970  0.020  1.090
 4C1  CBS  H41  single    0.970  0.020  1.090
 4C1  CBS  H42  single    0.970  0.020  1.090
 4C1  CBS  H43  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
 4C1  H3   CAY  H2   108.83  3.000
 4C1  H3   CAY  H1   108.87  3.000
 4C1  H2   CAY  H1   108.81  3.000
 4C1  H3   CAY  OAX  111.54  3.000
 4C1  H2   CAY  OAX  112.16  3.000
 4C1  H1   CAY  OAX  106.55  3.000
 4C1  CAS  OAX  CAY  118.05  3.000
 4C1  CAT  CAS  CAR  119.63  3.000
 4C1  CAR  CAS  OAX  124.77  3.000
 4C1  CAT  CAS  OAX  115.60  3.000
 4C1  H4   CAR  CAQ  120.06  3.000
 4C1  H4   CAR  CAS  120.47  3.000
 4C1  CAQ  CAR  CAS  119.46  3.000
 4C1  CAU  CAT  OAW  124.91  3.000
 4C1  CAU  CAT  CAS  119.65  3.000
 4C1  OAW  CAT  CAS  115.44  3.000
 4C1  CAZ  OAW  CAT  118.64  3.000
 4C1  H7   CAZ  H6   109.03  3.000
 4C1  H7   CAZ  H5   108.99  3.000
 4C1  H6   CAZ  H5   108.98  3.000
 4C1  H7   CAZ  OAW  111.69  3.000
 4C1  H6   CAZ  OAW  111.75  3.000
 4C1  H5   CAZ  OAW  106.30  3.000
 4C1  H8   CAU  CAV  118.53  3.000
 4C1  H8   CAU  CAT  120.77  3.000
 4C1  CAV  CAU  CAT  120.69  3.000
 4C1  H9   CAV  CAQ  121.50  3.000
 4C1  H9   CAV  CAU  119.40  3.000
 4C1  CAQ  CAV  CAU  119.09  3.000
 4C1  SAN  CAQ  CAV  119.84  3.000
 4C1  SAN  CAQ  CAR  118.72  3.000
 4C1  CAV  CAQ  CAR  121.44  3.000
 4C1  NAM  SAN  OAP  105.20  3.000
 4C1  OAP  SAN  OAO  120.21  3.000
 4C1  NAM  SAN  OAO  106.53  3.000
 4C1  OAO  SAN  CAQ  107.63  3.000
 4C1  OAP  SAN  CAQ  109.03  3.000
 4C1  NAM  SAN  CAQ  107.62  3.000
 4C1  H10  NAM  CAB  115.56  3.000
 4C1  H10  NAM  SAN  111.48  3.000
 4C1  CAB  NAM  SAN  118.65  3.000
 4C1  CAC  CAB  CAA  120.72  3.000
 4C1  CAA  CAB  NAM  119.04  3.000
 4C1  CAC  CAB  NAM  120.24  3.000
 4C1  H11  CAA  CAF  122.13  3.000
 4C1  H11  CAA  CAB  119.94  3.000
 4C1  CAF  CAA  CAB  117.92  3.000
 4C1  CAE  CAF  NAI  107.01  3.000
 4C1  NAI  CAF  CAA  131.97  3.000
 4C1  CAE  CAF  CAA  121.01  3.000
 4C1  CAH  NAI  CAK  124.95  3.000
 4C1  CAK  NAI  CAF  125.25  3.000
 4C1  CAH  NAI  CAF  109.80  3.000
 4C1  H14  CAK  H13  108.68  3.000
 4C1  H14  CAK  H12  108.91  3.000
 4C1  H13  CAK  H12  108.71  3.000
 4C1  H14  CAK  NAI  110.60  3.000
 4C1  H13  CAK  NAI  109.05  3.000
 4C1  H12  CAK  NAI  110.84  3.000
 4C1  NAG  CAH  OAJ  126.62  3.000
 4C1  NAG  CAH  NAI  106.24  3.000
 4C1  OAJ  CAH  NAI  127.14  3.000
 4C1  CAE  NAG  CAL  125.36  3.000
 4C1  CAE  NAG  CAH  109.86  3.000
 4C1  CAL  NAG  CAH  124.77  3.000
 4C1  H17  CAL  H16  108.93  3.000
 4C1  H17  CAL  H15  108.71  3.000
 4C1  H16  CAL  H15  108.57  3.000
 4C1  H17  CAL  NAG  111.08  3.000
 4C1  H16  CAL  NAG  110.33  3.000
 4C1  H15  CAL  NAG  109.16  3.000
 4C1  CAD  CAE  NAG  130.89  3.000
 4C1  CAD  CAE  CAF  122.02  3.000
 4C1  NAG  CAE  CAF  107.08  3.000
 4C1  H18  CAD  CAC  121.84  3.000
 4C1  H18  CAD  CAE  121.10  3.000
 4C1  CAC  CAD  CAE  117.06  3.000
 4C1  OBA  CAC  CAD  123.25  3.000
 4C1  OBA  CAC  CAB  115.49  3.000
 4C1  CAD  CAC  CAB  121.23  3.000
 4C1  CBB  OBA  CAC  119.40  3.000
 4C1  CBG  CBB  CBC  123.14  3.000
 4C1  CBC  CBB  OBA  117.68  3.000
 4C1  CBG  CBB  OBA  119.17  3.000
 4C1  H19  CBC  CBD  122.71  3.000
 4C1  H19  CBC  CBB  119.35  3.000
 4C1  CBD  CBC  CBB  117.94  3.000
 4C1  H20  CBG  CBF  122.60  3.000
 4C1  H20  CBG  CBB  119.36  3.000
 4C1  CBF  CBG  CBB  118.04  3.000
 4C1  CBE  CBF  OBH  116.18  3.000
 4C1  CBE  CBF  CBG  120.28  3.000
 4C1  OBH  CBF  CBG  123.53  3.000
 4C1  CBJ  OBH  CBF  118.59  3.000
 4C1  H22  CBJ  H21  107.64  3.000
 4C1  H22  CBJ  CBK  110.28  3.000
 4C1  H21  CBJ  CBK  109.45  3.000
 4C1  H22  CBJ  OBH  109.86  3.000
 4C1  H21  CBJ  OBH  110.65  3.000
 4C1  CBK  CBJ  OBH  108.95  3.000
 4C1  H24  CBK  H23  107.09  3.000
 4C1  H24  CBK  CBL  109.96  3.000
 4C1  H23  CBK  CBL  110.01  3.000
 4C1  H24  CBK  CBJ  109.47  3.000
 4C1  H23  CBK  CBJ  109.79  3.000
 4C1  CBL  CBK  CBJ  110.47  3.000
 4C1  H27  CBL  H26  107.61  3.000
 4C1  H27  CBL  H25  107.60  3.000
 4C1  H26  CBL  H25  107.86  3.000
 4C1  H27  CBL  CBK  111.28  3.000
 4C1  H26  CBL  CBK  111.32  3.000
 4C1  H25  CBL  CBK  111.00  3.000
 4C1  H28  CBE  CBD  119.89  3.000
 4C1  H28  CBE  CBF  119.86  3.000
 4C1  CBD  CBE  CBF  120.25  3.000
 4C1  OBI  CBD  CBE  115.99  3.000
 4C1  OBI  CBD  CBC  123.67  3.000
 4C1  CBE  CBD  CBC  120.33  3.000
 4C1  CBM  OBI  CBD  119.31  3.000
 4C1  H30  CBM  H29  107.63  3.000
 4C1  H30  CBM  CBN  110.59  3.000
 4C1  H29  CBM  CBN  110.02  3.000
 4C1  H30  CBM  OBI  110.15  3.000
 4C1  H29  CBM  OBI  110.29  3.000
 4C1  CBN  CBM  OBI  108.17  3.000
 4C1  H32  CBN  H31  107.02  3.000
 4C1  H32  CBN  CBO  109.81  3.000
 4C1  H31  CBN  CBO  109.70  3.000
 4C1  H32  CBN  CBM  109.33  3.000
 4C1  H31  CBN  CBM  109.53  3.000
 4C1  CBO  CBN  CBM  111.35  3.000
 4C1  H34  CBO  H33  106.62  3.000
 4C1  H34  CBO  CBP  110.95  3.000
 4C1  H33  CBO  CBP  108.75  3.000
 4C1  H34  CBO  CBN  109.00  3.000
 4C1  H33  CBO  CBN  110.07  3.000
 4C1  CBP  CBO  CBN  111.33  3.000
 4C1  H36  CBP  H35  106.14  3.000
 4C1  H36  CBP  NBQ  107.73  3.000
 4C1  H35  CBP  NBQ  111.37  3.000
 4C1  H36  CBP  CBO  108.00  3.000
 4C1  H35  CBP  CBO  109.46  3.000
 4C1  NBQ  CBP  CBO  113.79  3.000
 4C1  CBS  NBQ  CBR  110.39  3.000
 4C1  CBS  NBQ  CBP  110.83  3.000
 4C1  CBR  NBQ  CBP  112.39  3.000
 4C1  H40  CBR  H39  107.30  3.000
 4C1  H40  CBR  H38  107.66  3.000
 4C1  H39  CBR  H38  107.72  3.000
 4C1  H40  CBR  NBQ  111.11  3.000
 4C1  H39  CBR  NBQ  109.83  3.000
 4C1  H38  CBR  NBQ  113.00  3.000
 4C1  H43  CBS  H42  107.51  3.000
 4C1  H43  CBS  H41  107.66  3.000
 4C1  H42  CBS  H41  107.75  3.000
 4C1  H43  CBS  NBQ  113.34  3.000
 4C1  H42  CBS  NBQ  110.04  3.000
 4C1  H41  CBS  NBQ  110.34  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
 4C1  CONST_01  CAV  CAU  CAT  CAS     0.00   0.0  0
 4C1  CONST_02  CAV  CAQ  CAR  CAS     0.00   0.0  0
 4C1  CONST_03  CAU  CAT  CAS  CAR     0.00   0.0  0
 4C1  CONST_04  CAU  CAV  CAQ  CAR     0.00   0.0  0
 4C1  CONST_05  CAQ  CAV  CAU  CAT     0.00   0.0  0
 4C1  CONST_06  CAQ  CAR  CAS  CAT     0.00   0.0  0
 4C1  CONST_07  CAE  CAD  CAC  CAB     0.00   0.0  0
 4C1  CONST_08  CAE  CAF  CAA  CAB     0.00   0.0  0
 4C1  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 4C1  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 4C1  CONST_11  CAC  CAD  CAE  CAF     0.00   0.0  0
 4C1  CONST_12  CAC  CAB  CAA  CAF     0.00   0.0  0
 4C1  CONST_13  CBE  CBF  CBG  CBB     0.00   0.0  0
 4C1  CONST_14  CBE  CBD  CBC  CBB     0.00   0.0  0
 4C1  CONST_15  CBF  CBG  CBB  CBC     0.00   0.0  0
 4C1  CONST_16  CBF  CBE  CBD  CBC     0.00   0.0  0
 4C1  CONST_17  CBD  CBE  CBF  CBG     0.00   0.0  0
 4C1  CONST_18  CBD  CBC  CBB  CBG     0.00   0.0  0
 4C1  CONST_19  CAH  NAG  CAE  CAF     0.00   0.0  0
 4C1  CONST_20  NAG  CAH  NAI  CAF     0.00   0.0  0
 4C1  CONST_21  CAE  NAG  CAH  NAI     0.00   0.0  0
 4C1  CONST_22  NAG  CAE  CAF  NAI     0.00   0.0  0
 4C1  CONST_23  CAE  CAF  NAI  CAH     0.00   0.0  0
 4C1  CONST_24  CAU  CAT  CAS  OAX   180.00   0.0  0
 4C1  CONST_25  CAQ  CAR  CAS  OAX   180.00   0.0  0
 4C1  CONST_26  SAN  CAQ  CAR  CAS   180.00   0.0  0
 4C1  CONST_27  OAW  CAT  CAS  CAR   180.00   0.0  0
 4C1  CONST_28  CAV  CAU  CAT  OAW   180.00   0.0  0
 4C1  CONST_29  SAN  CAQ  CAV  CAU   180.00   0.0  0
 4C1  CONST_30  CAD  CAC  CAB  NAM   180.00   0.0  0
 4C1  CONST_31  CAF  CAA  CAB  NAM   180.00   0.0  0
 4C1  CONST_32  OBA  CAC  CAB  CAA   180.00   0.0  0
 4C1  CONST_33  OBA  CAC  CAD  CAE   180.00   0.0  0
 4C1  CONST_34  CBF  CBG  CBB  OBA   180.00   0.0  0
 4C1  CONST_35  CBD  CBC  CBB  OBA   180.00   0.0  0
 4C1  CONST_36  OBH  CBF  CBG  CBB   180.00   0.0  0
 4C1  CONST_37  OBI  CBD  CBC  CBB   180.00   0.0  0
 4C1  CONST_38  OBI  CBD  CBE  CBF   180.00   0.0  0
 4C1  CONST_39  CBD  CBE  CBF  OBH   180.00   0.0  0
 4C1  CONST_40  CAL  NAG  CAE  CAF   180.00   0.0  0
 4C1  CONST_41  OAJ  CAH  NAI  CAF   180.00   0.0  0
 4C1  CONST_42  CAL  NAG  CAH  NAI   180.00   0.0  0
 4C1  CONST_43  NAG  CAH  NAI  CAK   180.00   0.0  0
 4C1  CONST_44  CAE  CAF  NAI  CAK   180.00   0.0  0
 4C1  CONST_45  CAE  NAG  CAH  OAJ   180.00   0.0  0
 4C1  CONST_46  H8   CAU  CAT  CAS   180.00   0.0  0
 4C1  CONST_47  H9   CAV  CAQ  CAR   180.00   0.0  0
 4C1  CONST_48  H4   CAR  CAS  CAT   180.00   0.0  0
 4C1  CONST_49  H18  CAD  CAC  CAB   180.00   0.0  0
 4C1  CONST_50  H11  CAA  CAF  NAI     0.00   0.0  0
 4C1  CONST_51  H20  CBG  CBB  CBC   180.00   0.0  0
 4C1  CONST_52  H28  CBE  CBD  CBC   180.00   0.0  0
 4C1  CONST_53  H19  CBC  CBB  CBG   180.00   0.0  0
 4C1  CONST_56  OAJ  CAH  NAI  CAK     0.00   0.0  0
 4C1  CONST_57  CAL  NAG  CAH  OAJ     0.00   0.0  0
 4C1  Var_01    CBG  CBB  OBA  CAC   -74.88  30.0  2
 4C1  Var_02    CAT  CAS  OAX  CAY  -171.92  30.0  2
 4C1  Var_03    NAM  SAN  CAQ  CAR   -79.11  30.0  2
 4C1  Var_04    CAU  CAT  OAW  CAZ    -1.62  30.0  2
 4C1  Var_05    CAB  NAM  SAN  CAQ    61.23  30.0  1
 4C1  Var_06    CBE  CBF  OBH  CBJ  -172.65  30.0  2
 4C1  Var_07    H12  CAK  NAI  CAF    62.02  30.0  3
 4C1  Var_08    H15  CAL  NAG  CAH     8.70  30.0  3
 4C1  Var_09    CBK  CBJ  OBH  CBF   176.90  30.0  2
 4C1  Var_10    CBN  CBM  OBI  CBD  -175.82  30.0  3
 4C1  Var_11    H1   CAY  OAX  CAS   174.93  30.0  3
 4C1  Var_12    H5   CAZ  OAW  CAT  -179.34  30.0  3
 4C1  Var_13    CBL  CBK  CBJ  OBH  -178.62  30.0  2
 4C1  Var_14    CBO  CBN  CBM  OBI  -177.75  30.0  2
 4C1  Var_15    CBP  CBO  CBN  CBM  -177.01  30.0  3
 4C1  Var_16    NBQ  CBP  CBO  CBN   176.03  30.0  1
 4C1  Var_17    CBR  NBQ  CBP  CBO    68.42  30.0  3
 4C1  Var_18    H25  CBL  CBK  CBJ  -176.03  30.0  3
 4C1  Var_19    H38  CBR  NBQ  CBP    60.43  30.0  3
 4C1  Var_20    H41  CBS  NBQ  CBP    58.99  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 4C1  plan-1  OAX  0.020
 4C1  plan-1  CAS  0.020
 4C1  plan-1  CAR  0.020
 4C1  plan-1  CAT  0.020
 4C1  plan-1  OAW  0.020
 4C1  plan-1  CAU  0.020
 4C1  plan-1  CAV  0.020
 4C1  plan-1  CAQ  0.020
 4C1  plan-1  SAN  0.020
 4C1  plan-1  H4   0.020
 4C1  plan-1  H8   0.020
 4C1  plan-1  H9   0.020
 4C1  plan-2  OBA  0.020
 4C1  plan-2  CBB  0.020
 4C1  plan-2  CBC  0.020
 4C1  plan-2  CBG  0.020
 4C1  plan-2  CBF  0.020
 4C1  plan-2  OBH  0.020
 4C1  plan-2  CBE  0.020
 4C1  plan-2  CBD  0.020
 4C1  plan-2  OBI  0.020
 4C1  plan-2  H19  0.020
 4C1  plan-2  H20  0.020
 4C1  plan-2  H28  0.020
 4C1  plan-3  NAM  0.020
 4C1  plan-3  CAB  0.020
 4C1  plan-3  CAA  0.020
 4C1  plan-3  CAF  0.020
 4C1  plan-3  NAI  0.020
 4C1  plan-3  CAK  0.020
 4C1  plan-3  CAH  0.020
 4C1  plan-3  OAJ  0.020
 4C1  plan-3  NAG  0.020
 4C1  plan-3  CAL  0.020
 4C1  plan-3  CAE  0.020
 4C1  plan-3  CAD  0.020
 4C1  plan-3  CAC  0.020
 4C1  plan-3  OBA  0.020
 4C1  plan-3  H11  0.020
 4C1  plan-3  H18  0.020
 4C1  plan-4  SAN  0.020
 4C1  plan-4  NAM  0.020
 4C1  plan-4  CAB  0.020
 4C1  plan-4  H10  0.020

