# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 31 01:43:41 2020
#   Inital geometry file: a 278 line input string
#   Ligand name: 5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)Nc3ccc(cc3)N4CCN(CC4)c5cccc(c5)c6c(n(C)c(C)c6C(O)=O)c7ccc(Cl)cc7
#
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
 03B  03B  '5-(4-chlorophenyl)-4-{3-[4-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]amino}phenyl)piperazin-1-yl]phenyl}-1,2-dimethyl-1H-pyrrole-3-carboxylic acid'  ligand  112  63  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_03B
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
 03B  N1    N   NT     0  -0.408  -8.2987   3.1553  -0.7721
 03B  N2    N   NT     0  -0.495   2.2724  -4.3963   0.2539
 03B  N3    N   NT     0  -0.516   3.2671  -2.1134  -1.1802
 03B  N4    N   N      0  -0.508   5.7182   3.7156   0.5477
 03B  N5    N   N      1   0.353  -3.3723  -0.6657  -1.9709
 03B  S1    S   S      0   1.355  -4.3762  -4.9639   0.6061
 03B  N6    N   NH1    0  -0.671  -4.7207   0.9331   0.0873
 03B  N7    N   NC1    0  -0.815  -3.1134  -5.3304   1.6193
 03B  C2    C   CH3    0  -0.521  -9.2777   2.4674  -1.5864
 03B  C3    C   CH3    0  -0.530  -8.9521   4.0523   0.1571
 03B  C4    C   CH3    0  -0.539   5.9032   4.2765   1.8664
 03B  O2    O   O      0  -0.385  -2.7586  -1.4051  -2.7066
 03B  O3    O   OS     0  -0.641  -4.0501  -5.5178  -0.6957
 03B  O4    O   OS     0  -0.654  -5.5677  -5.3970   1.3162
 03B  O6    O   O     -1  -0.414  -3.4788   0.5280  -2.1937
 03B  C5    C   CR16   0  -0.241  -0.1363   0.3401  -1.0397
 03B  C6    C   CR16   0  -0.241  -0.4504   1.6768  -0.8285
 03B  C7    C   CR16   0  -0.245  -0.6460  -0.6261  -0.1857
 03B  C8    C   CR16   0  -0.239   2.8644   0.6393  -3.6480
 03B  C9    C   CR16   0  -0.201   3.8591   0.5490   3.1756
 03B  C10   C   CR16   0  -0.169   1.9116   1.0690   1.8502
 03B  C11   C   CR16   0  -0.275  -1.0660  -4.0137   1.8400
 03B  C12   C   CR16   0  -0.241  -1.1326  -5.8239   0.2857
 03B  C13   C   CR16   0  -0.253  -1.2610   2.0483   0.2323
 03B  C14   C   CR16   0  -0.264  -1.4752  -0.2632   0.8674
 03B  C15   C   CR16   0  -0.331   3.5940   1.6477  -3.0469
 03B  C16   C   CR16   0  -0.296   4.6348   1.3156   2.3179
 03B  C17   C   CR16   0  -0.283   2.6994   1.8302   1.0046
 03B  C18   C   CR16   0  -0.385   2.7422  -0.6185  -3.0636
 03B  C19   C   CR16   0  -0.339   0.2625  -3.7778   1.5181
 03B  C20   C   CR16   0  -0.335   0.1838  -5.5823  -0.0505
 03B  C21   C   CR16   0  -0.331  -5.1162  -1.0860   1.3269
 03B  C22   C   CR16   0  -0.225  -5.0447  -2.4424   1.4495
 03B  C23   C   CR16   0  -0.407   4.1662   0.1250  -1.2892
 03B  C24   C   CR16   0  -0.289  -3.9169  -2.5982  -0.6607
 03B  C25   C   CH2    0  -0.446  -6.1582   2.8724   0.4414
 03B  C26   C   CH2    0  -0.251  -7.4148   2.2144  -0.1112
 03B  C27   C   CH2    0  -0.350   2.7024  -4.4945  -1.1319
 03B  C28   C   CH2    0  -0.359   3.0557  -3.3721   0.9153
 03B  C29   C   CH2    0  -0.303   2.5395  -3.1673  -1.8592
 03B  C30   C   CH2    0  -0.307   2.9236  -2.0182   0.2380
 03B  C31   C   CH2    0  -0.572  -4.0398   2.6042   1.7531
 03B  C33   C   CR6    0  -0.068   2.5030   0.4213   2.9217
 03B  C34   C   CR6    0   0.258  -1.7790  -5.0379   1.2348
 03B  C35   C   CR6    0  -0.126  -1.7947   1.0755   1.0759
 03B  C36   C   C      0   0.302   6.3368   4.1759  -0.5802
 03B  C37   C   CR6    0   0.002   4.0728   1.9555   1.2116
 03B  C38   C   CR6    0   0.085   4.2613   1.3942  -1.8452
 03B  C39   C   CR6    0   0.366   0.9267  -4.5559   0.5592
 03B  C40   C   CR6    0   0.386   3.3780  -0.8862  -1.8494
 03B  C41   C   CR6    0   0.445  -4.6126  -0.3941   0.1922
 03B  C42   C   CR6    0  -0.225  -4.4458  -3.2146   0.4438
 03B  C43   C   CR6    0   0.206  -3.9886  -1.2133  -0.7965
 03B  C44   C   C      0  -0.230   5.9187   3.4059  -1.6487
 03B  C45   C   C      0  -0.023   5.0069   2.4388  -1.1304
 03B  C46   C   C      0   0.309   4.9000   2.6652   0.2293
 03B  C47   C   CH1    0  -0.091  -5.2018   1.8684   1.0830
 03B  HAB   H   HCH3   0   0.191  -9.9556   1.8228  -1.0046
 03B  HABA  H   HCH3   0   0.232  -9.8925   3.1918  -2.1225
 03B  HABB  H   HCH3   0   0.232  -8.7783   1.8413  -2.3273
 03B  HAC   H   HCH3   0   0.237  -8.2243   4.6352   0.7210
 03B  HACA  H   HCH3   0   0.235  -9.5779   4.7590  -0.3895
 03B  HACB  H   HCH3   0   0.191  -9.5949   3.5269   0.8821
 03B  HAD   H   HCH3   0   0.250   6.7850   3.8648   2.3593
 03B  HADA  H   HCH3   0   0.263   6.0195   5.3558   1.7994
 03B  HADB  H   HCH3   0   0.265   5.0339   4.0708   2.4854
 03B  HAL   H   HCR6   0   0.271   0.5171   0.0644  -1.8561
 03B  HAM   H   HCR6   0   0.258  -0.0468   2.4374  -1.4846
 03B  HAN   H   HCR6   0   0.253  -0.4133  -1.6726  -0.3371
 03B  HAQ   H   HCR6   0   0.287   0.8524   0.9681   1.6612
 03B  HAR   H   HCR6   0   0.261  -1.5459  -3.3901   2.5856
 03B  HAS   H   HCR6   0   0.262  -1.6506  -6.6533  -0.1754
 03B  HAT   H   HCR6   0   0.267  -1.4778   3.0958   0.3995
 03B  HAU   H   HCR6   0   0.259  -1.8887  -1.0249   1.5164
 03B  HAV   H   HCR6   0   0.226   3.6341   2.6302  -3.4971
 03B  HAW   H   HCR6   0   0.261   5.7003   1.3813   2.5001
 03B  HAY   H   HCR6   0   0.264   2.1287  -1.3606  -3.5558
 03B  HAZ   H   HCR6   0   0.247   0.7624  -2.9631   2.0224
 03B  HBA   H   HCR6   0   0.265   0.6500  -6.2406  -0.7706
 03B  HBB   H   HCR6   0   0.295  -5.5794  -0.5341   2.1285
 03B  HBC   H   HCR6   0   0.294  -5.4624  -2.9069   2.3329
 03B  HBE   H   HCR6   0   0.311  -3.4450  -3.1798  -1.4385
 03B  HBF   H   HCH2   0   0.236  -5.6458   3.4131  -0.3609
 03B  HBFA  H   HCH2   0   0.250  -6.4089   3.6128   1.2041
 03B  HBG   H   HCH2   0   0.190  -7.9307   1.6665   0.6984
 03B  HBGA  H   HCH2   0   0.232  -7.1208   1.4632  -0.8485
 03B  HBH   H   HCH2   0   0.249   3.7539  -4.7934  -1.1430
 03B  HBHA  H   HCH2   0   0.269   2.1518  -5.2639  -1.6670
 03B  HBI   H   HCH2   0   0.258   2.7904  -3.2938   1.9690
 03B  HBIA  H   HCH2   0   0.261   4.1022  -3.6876   0.8820
 03B  HBJ   H   HCH2   0   0.206   1.4635  -2.9412  -1.9508
 03B  HBJA  H   HCH2   0   0.257   2.9286  -3.2821  -2.8727
 03B  HBK   H   HCH2   0   0.254   3.5893  -1.3194   0.7403
 03B  HBKA  H   HCH2   0   0.228   1.9043  -1.6285   0.3715
 03B  HBL   H   HCH2   0   0.298  -4.4248   3.2017   2.5807
 03B  HBLA  H   HCH2   0   0.281  -3.5573   3.2944   1.0594
 03B  HCE   H   HCH1   0   0.268  -5.7454   1.3278   1.8558
 03B  H62   H   HNC1   0   0.418  -3.3342  -5.1244   2.5879
 03B  H46   H   HNH1   0   0.414  -4.3184   1.3400  -0.7446
 03B  HAO   H   HCR6   0   0.242   2.3535   0.8329  -4.5833
 03B  HAP   H   HCR6   0   0.278   4.3152   0.0413   4.0147
 03B  HAX   H   HCR6   0   0.252   2.2365   2.3144   0.1552
 03B  HBD   H   HCR6   0   0.247   4.7224  -0.0782  -0.3844
 03B  C32   C   C      0   0.319   6.4289   3.5033  -3.0610
 03B  HAA   H   HCH3   0   0.238   8.1297   5.0680   0.2001
 03B  HAAA  H   HCH3   0   0.264   7.7683   5.4455  -1.4868
 03B  HAAB  H   HCH3   0   0.240   6.8695   6.2271  -0.1949
 03B  S2    S   S2     0   0.031  -2.7930   1.5044   2.4765
 03B  C1    C   CH3    0  -0.755   7.3273   5.2851  -0.5085
 03B  CL1   CL  CL     0  -0.129   1.5293  -0.5966   3.9369
 03B  O1    O   O      0  -0.594   6.5440   2.4334  -3.6892
 03B  O5    O   OC    -1  -0.612   6.7093   4.6446  -3.4914

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
 03B  N1   C26   single    1.450  0.020  1.450
 03B  N1   C3    single    1.447  0.020  1.447
 03B  N2   C27   single    1.454  0.020  1.454
 03B  N3   C29   single    1.450  0.020  1.450
 03B  N3   C40   single    1.402  0.020  1.402
 03B  N4   C46   aromatic  1.369  0.020  1.369
 03B  N5   O6    single    1.219  0.020  1.219
 03B  N5   C43   single    1.435  0.020  1.435
 03B  S1   C42   single    1.758  0.020  1.758
 03B  S1   N7    single    1.660  0.020  1.660
 03B  N6   C47   single    1.448  0.020  1.448
 03B  N6   H46   single    0.860  0.020  1.020
 03B  N7   C34   single    1.419  0.020  1.419
 03B  N7   H62   single    0.890  0.020  1.040
 03B  C1   C36   single    1.489  0.020  1.489
 03B  C1   HAA   single    0.970  0.020  1.090
 03B  C1   HAAA  single    0.970  0.020  1.090
 03B  C1   HAAB  single    0.970  0.020  1.090
 03B  C2   N1    single    1.447  0.020  1.447
 03B  C2   HAB   single    0.970  0.020  1.090
 03B  C2   HABA  single    0.970  0.020  1.090
 03B  C2   HABB  single    0.970  0.020  1.090
 03B  C3   HAC   single    0.970  0.020  1.090
 03B  C3   HACA  single    0.970  0.020  1.090
 03B  C3   HACB  single    0.970  0.020  1.090
 03B  C4   N4    single    1.445  0.020  1.445
 03B  C4   HAD   single    0.970  0.020  1.090
 03B  C4   HADA  single    0.970  0.020  1.090
 03B  C4   HADB  single    0.970  0.020  1.090
 03B  O1   C32   deloc     1.246  0.020  1.246
 03B  O2   N5    double    1.210  0.020  1.210
 03B  O3   S1    double    1.452  0.020  1.452
 03B  O4   S1    double    1.453  0.020  1.453
 03B  C5   C6    aromatic  1.389  0.020  1.389
 03B  C5   HAL   single    0.930  0.020  1.080
 03B  C6   C13   aromatic  1.386  0.020  1.386
 03B  C6   HAM   single    0.930  0.020  1.080
 03B  C7   C5    aromatic  1.387  0.020  1.387
 03B  C7   C14   aromatic  1.389  0.020  1.389
 03B  C7   HAN   single    0.930  0.020  1.080
 03B  C8   HAO   single    0.930  0.020  1.080
 03B  C9   C33   aromatic  1.386  0.020  1.386
 03B  C9   HAP   single    0.930  0.020  1.080
 03B  C10  HAQ   single    0.930  0.020  1.080
 03B  C11  C34   aromatic  1.387  0.020  1.387
 03B  C11  C19   aromatic  1.387  0.020  1.387
 03B  C11  HAR   single    0.930  0.020  1.080
 03B  C12  C20   aromatic  1.380  0.020  1.380
 03B  C12  HAS   single    0.930  0.020  1.080
 03B  C13  HAT   single    0.930  0.020  1.080
 03B  C14  C35   aromatic  1.392  0.020  1.392
 03B  C14  HAU   single    0.930  0.020  1.080
 03B  C15  C8    aromatic  1.382  0.020  1.382
 03B  C15  HAV   single    0.930  0.020  1.080
 03B  C16  C9    aromatic  1.387  0.020  1.387
 03B  C16  C37   aromatic  1.396  0.020  1.396
 03B  C16  HAW   single    0.930  0.020  1.080
 03B  C17  C10   aromatic  1.384  0.020  1.384
 03B  C17  HAX   single    0.930  0.020  1.080
 03B  C18  C8    aromatic  1.392  0.020  1.392
 03B  C18  HAY   single    0.930  0.020  1.080
 03B  C19  C39   aromatic  1.402  0.020  1.402
 03B  C19  HAZ   single    0.930  0.020  1.080
 03B  C20  HBA   single    0.930  0.020  1.080
 03B  C21  HBB   single    0.930  0.020  1.080
 03B  C22  C21   aromatic  1.364  0.020  1.364
 03B  C22  HBC   single    0.930  0.020  1.080
 03B  C23  C40   aromatic  1.399  0.020  1.399
 03B  C23  C38   aromatic  1.389  0.020  1.389
 03B  C23  HBD   single    0.930  0.020  1.080
 03B  C24  C43   aromatic  1.393  0.020  1.393
 03B  C24  C42   aromatic  1.371  0.020  1.371
 03B  C24  HBE   single    0.930  0.020  1.080
 03B  C25  C47   single    1.528  0.020  1.528
 03B  C25  C26   single    1.522  0.020  1.522
 03B  C25  HBF   single    0.970  0.020  1.090
 03B  C25  HBFA  single    0.970  0.020  1.090
 03B  C26  HBG   single    0.970  0.020  1.090
 03B  C26  HBGA  single    0.970  0.020  1.090
 03B  C27  C29   single    1.522  0.020  1.522
 03B  C27  HBH   single    0.970  0.020  1.090
 03B  C27  HBHA  single    0.970  0.020  1.090
 03B  C28  N2    single    1.449  0.020  1.449
 03B  C28  C30   single    1.520  0.020  1.520
 03B  C28  HBI   single    0.970  0.020  1.090
 03B  C28  HBIA  single    0.970  0.020  1.090
 03B  C29  HBJ   single    0.970  0.020  1.090
 03B  C29  HBJA  single    0.970  0.020  1.090
 03B  C30  N3    single    1.462  0.020  1.462
 03B  C30  HBK   single    0.970  0.020  1.090
 03B  C30  HBKA  single    0.970  0.020  1.090
 03B  C31  S2    single    1.813  0.020  1.813
 03B  C31  HBL   single    0.970  0.020  1.090
 03B  C31  HBLA  single    0.970  0.020  1.090
 03B  C32  O5    deloc     1.252  0.020  1.252
 03B  C32  C44   single    1.505  0.020  1.505
 03B  C33  CL1   single    1.736  0.020  1.736
 03B  C33  C10   aromatic  1.385  0.020  1.385
 03B  C34  C12   aromatic  1.392  0.020  1.392
 03B  C35  S2    single    1.773  0.020  1.773
 03B  C35  C13   aromatic  1.394  0.020  1.394
 03B  C36  N4    aromatic  1.366  0.020  1.366
 03B  C36  C44   aromatic  1.382  0.020  1.382
 03B  C37  C17   aromatic  1.395  0.020  1.395
 03B  C38  C15   aromatic  1.398  0.020  1.398
 03B  C39  N2    single    1.389  0.020  1.389
 03B  C39  C20   aromatic  1.406  0.020  1.406
 03B  C40  C18   aromatic  1.396  0.020  1.396
 03B  C41  N6    single    1.336  0.020  1.336
 03B  C41  C21   aromatic  1.421  0.020  1.421
 03B  C42  C22   aromatic  1.402  0.020  1.402
 03B  C43  C41   aromatic  1.428  0.020  1.428
 03B  C44  C45   aromatic  1.427  0.020  1.427
 03B  C45  C38   single    1.469  0.020  1.469
 03B  C46  C37   single    1.467  0.020  1.467
 03B  C46  C45   aromatic  1.383  0.020  1.383
 03B  C47  C31   single    1.530  0.020  1.530
 03B  C47  HCE   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
 03B  C26   N1   C3    112.62  3.000
 03B  C3    N1   C2    110.51  3.000
 03B  C26   N1   C2    111.12  3.000
 03B  C39   N2   C28   120.30  3.000
 03B  C39   N2   C27   119.21  3.000
 03B  C28   N2   C27   108.84  3.000
 03B  C40   N3   C30   115.12  3.000
 03B  C30   N3   C29   112.56  3.000
 03B  C40   N3   C29   116.90  3.000
 03B  C46   N4   C36   109.70  3.000
 03B  C36   N4   C4    124.38  3.000
 03B  C46   N4   C4    125.92  3.000
 03B  C43   N5   O6    119.06  3.000
 03B  C43   N5   O2    118.83  3.000
 03B  O6    N5   O2    122.11  3.000
 03B  C42   S1   O4    108.01  3.000
 03B  O4    S1   O3    120.57  3.000
 03B  C42   S1   O3    107.80  3.000
 03B  O4    S1   N7    105.05  3.000
 03B  O3    S1   N7    106.99  3.000
 03B  C42   S1   N7    107.83  3.000
 03B  H46   N6   C47   116.01  3.000
 03B  H46   N6   C41   115.65  3.000
 03B  C47   N6   C41   127.92  3.000
 03B  H62   N7   C34   114.92  3.000
 03B  H62   N7   S1    111.86  3.000
 03B  C34   N7   S1    120.30  3.000
 03B  HABB  C2   HABA  107.78  3.000
 03B  HABB  C2   HAB   107.73  3.000
 03B  HABA  C2   HAB   107.54  3.000
 03B  HABB  C2   N1    110.19  3.000
 03B  HABA  C2   N1    110.00  3.000
 03B  HAB   C2   N1    113.40  3.000
 03B  HACB  C3   HACA  107.69  3.000
 03B  HACB  C3   HAC   107.70  3.000
 03B  HACA  C3   HAC   107.21  3.000
 03B  HACB  C3   N1    112.97  3.000
 03B  HACA  C3   N1    109.80  3.000
 03B  HAC   C3   N1    111.24  3.000
 03B  HADB  C4   HADA  107.97  3.000
 03B  HADB  C4   HAD   108.53  3.000
 03B  HADA  C4   HAD   108.41  3.000
 03B  HADB  C4   N4    110.12  3.000
 03B  HADA  C4   N4    110.04  3.000
 03B  HAD   C4   N4    111.67  3.000
 03B  HAL   C5   C7    120.63  3.000
 03B  C7    C5   C6    119.58  3.000
 03B  HAL   C5   C6    119.78  3.000
 03B  HAM   C6   C13   119.58  3.000
 03B  HAM   C6   C5    119.97  3.000
 03B  C13   C6   C5    120.44  3.000
 03B  HAN   C7   C14   119.14  3.000
 03B  HAN   C7   C5    120.56  3.000
 03B  C14   C7   C5    120.30  3.000
 03B  HAO   C8   C18   118.85  3.000
 03B  C18   C8   C15   121.52  3.000
 03B  HAO   C8   C15   119.62  3.000
 03B  HAP   C9   C33   120.77  3.000
 03B  HAP   C9   C16   120.21  3.000
 03B  C33   C9   C16   119.00  3.000
 03B  HAQ   C10  C33   120.68  3.000
 03B  C33   C10  C17   119.15  3.000
 03B  HAQ   C10  C17   120.16  3.000
 03B  HAR   C11  C34   119.83  3.000
 03B  HAR   C11  C19   119.06  3.000
 03B  C34   C11  C19   121.10  3.000
 03B  HAS   C12  C34   120.10  3.000
 03B  C34   C12  C20   120.69  3.000
 03B  HAS   C12  C20   119.18  3.000
 03B  HAT   C13  C35   120.34  3.000
 03B  C35   C13  C6    120.01  3.000
 03B  HAT   C13  C6    119.65  3.000
 03B  HAU   C14  C35   119.94  3.000
 03B  HAU   C14  C7    119.92  3.000
 03B  C35   C14  C7    120.13  3.000
 03B  HAV   C15  C38   120.33  3.000
 03B  C38   C15  C8    119.58  3.000
 03B  HAV   C15  C8    120.09  3.000
 03B  HAW   C16  C37   120.10  3.000
 03B  HAW   C16  C9    118.66  3.000
 03B  C37   C16  C9    121.20  3.000
 03B  HAX   C17  C37   119.85  3.000
 03B  C37   C17  C10   121.29  3.000
 03B  HAX   C17  C10   118.84  3.000
 03B  HAY   C18  C40   121.50  3.000
 03B  C40   C18  C8    119.88  3.000
 03B  HAY   C18  C8    118.60  3.000
 03B  HAZ   C19  C39   121.22  3.000
 03B  HAZ   C19  C11   117.57  3.000
 03B  C39   C19  C11   121.20  3.000
 03B  HBA   C20  C39   120.35  3.000
 03B  C39   C20  C12   121.75  3.000
 03B  HBA   C20  C12   117.83  3.000
 03B  HBB   C21  C41   119.79  3.000
 03B  C41   C21  C22   122.51  3.000
 03B  HBB   C21  C22   117.70  3.000
 03B  HBC   C22  C42   120.93  3.000
 03B  C42   C22  C21   120.37  3.000
 03B  HBC   C22  C21   118.70  3.000
 03B  HBD   C23  C40   119.27  3.000
 03B  HBD   C23  C38   118.13  3.000
 03B  C40   C23  C38   122.60  3.000
 03B  HBE   C24  C43   119.18  3.000
 03B  HBE   C24  C42   120.44  3.000
 03B  C43   C24  C42   120.37  3.000
 03B  HBFA  C25  HBF   106.53  3.000
 03B  HBFA  C25  C47   107.22  3.000
 03B  HBF   C25  C47   109.84  3.000
 03B  HBFA  C25  C26   110.91  3.000
 03B  HBF   C25  C26   109.50  3.000
 03B  C47   C25  C26   112.65  3.000
 03B  HBGA  C26  HBG   106.20  3.000
 03B  HBGA  C26  C25   108.66  3.000
 03B  HBG   C26  C25   109.49  3.000
 03B  HBGA  C26  N1    107.61  3.000
 03B  HBG   C26  N1    111.77  3.000
 03B  C25   C26  N1    112.84  3.000
 03B  HBHA  C27  HBH   106.78  3.000
 03B  HBHA  C27  C29   109.13  3.000
 03B  HBH   C27  C29   109.67  3.000
 03B  HBHA  C27  N2    111.54  3.000
 03B  HBH   C27  N2    108.21  3.000
 03B  C29   C27  N2    111.39  3.000
 03B  HBIA  C28  HBI   106.45  3.000
 03B  HBIA  C28  C30   109.07  3.000
 03B  HBI   C28  C30   110.23  3.000
 03B  HBIA  C28  N2    107.43  3.000
 03B  HBI   C28  N2    111.14  3.000
 03B  C30   C28  N2    112.29  3.000
 03B  HBJA  C29  HBJ   106.99  3.000
 03B  HBJA  C29  C27   108.28  3.000
 03B  HBJ   C29  C27   108.83  3.000
 03B  HBJA  C29  N3    109.41  3.000
 03B  HBJ   C29  N3    112.30  3.000
 03B  C27   C29  N3    110.88  3.000
 03B  HBKA  C30  HBK   106.48  3.000
 03B  HBKA  C30  C28   110.01  3.000
 03B  HBK   C30  C28   108.26  3.000
 03B  HBKA  C30  N3    111.02  3.000
 03B  HBK   C30  N3    110.23  3.000
 03B  C28   C30  N3    110.72  3.000
 03B  HBLA  C31  HBL   106.98  3.000
 03B  HBLA  C31  C47   111.21  3.000
 03B  HBL   C31  C47   109.12  3.000
 03B  C47   C31  S2    113.91  3.000
 03B  HBLA  C31  S2    109.47  3.000
 03B  HBL   C31  S2    105.80  3.000
 03B  C10   C33  C9    121.11  3.000
 03B  C10   C33  CL1   119.16  3.000
 03B  C9    C33  CL1   119.72  3.000
 03B  C12   C34  C11   118.42  3.000
 03B  C12   C34  N7    120.34  3.000
 03B  C11   C34  N7    121.15  3.000
 03B  C14   C35  C13   119.52  3.000
 03B  C13   C35  S2    121.67  3.000
 03B  C14   C35  S2    118.71  3.000
 03B  C44   C36  C1    130.82  3.000
 03B  C44   C36  N4    108.28  3.000
 03B  C1    C36  N4    120.83  3.000
 03B  C46   C37  C17   119.95  3.000
 03B  C46   C37  C16   121.69  3.000
 03B  C17   C37  C16   118.22  3.000
 03B  C45   C38  C23   119.32  3.000
 03B  C45   C38  C15   122.12  3.000
 03B  C23   C38  C15   118.50  3.000
 03B  C20   C39  C19   116.83  3.000
 03B  C20   C39  N2    120.03  3.000
 03B  C19   C39  N2    123.06  3.000
 03B  C23   C40  C18   117.78  3.000
 03B  C18   C40  N3    123.15  3.000
 03B  C23   C40  N3    119.07  3.000
 03B  C43   C41  C21   115.37  3.000
 03B  C43   C41  N6    123.45  3.000
 03B  C21   C41  N6    121.18  3.000
 03B  C24   C42  C22   119.66  3.000
 03B  C22   C42  S1    119.91  3.000
 03B  C24   C42  S1    120.43  3.000
 03B  C41   C43  C24   121.69  3.000
 03B  C41   C43  N5    122.38  3.000
 03B  C24   C43  N5    115.92  3.000
 03B  C45   C44  C36   106.87  3.000
 03B  C45   C44  C32   126.98  3.000
 03B  C36   C44  C32   125.95  3.000
 03B  C46   C45  C44   107.20  3.000
 03B  C46   C45  C38   123.76  3.000
 03B  C44   C45  C38   129.02  3.000
 03B  C45   C46  C37   128.52  3.000
 03B  C45   C46  N4    107.95  3.000
 03B  C37   C46  N4    123.53  3.000
 03B  HCE   C47  C31   107.89  3.000
 03B  HCE   C47  C25   108.17  3.000
 03B  C31   C47  C25   110.07  3.000
 03B  HCE   C47  N6    109.47  3.000
 03B  C31   C47  N6    111.06  3.000
 03B  C25   C47  N6    110.10  3.000
 03B  C44   C32  O5    117.25  3.000
 03B  C44   C32  O1    116.67  3.000
 03B  O5    C32  O1    126.08  3.000
 03B  C35   S2   C31   102.64  3.000
 03B  HAAB  C1   HAAA  107.55  3.000
 03B  HAAB  C1   HAA   107.03  3.000
 03B  HAAA  C1   HAA   108.41  3.000
 03B  HAAB  C1   C36   112.15  3.000
 03B  HAAA  C1   C36   109.70  3.000
 03B  HAA   C1   C36   111.83  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
 03B  CONST_03   C44  C45  C46  N4      0.00   0.0  0
 03B  CONST_04   C38  C45  C46  N4    180.00   0.0  0
 03B  CONST_05   C45  C44  C36  N4      0.00   0.0  0
 03B  CONST_06   C35  C13  C6   C5      0.00   0.0  0
 03B  CONST_07   C35  C14  C7   C5      0.00   0.0  0
 03B  CONST_08   C14  C7   C5   C6      0.00   0.0  0
 03B  CONST_09   C14  C35  C13  C6      0.00   0.0  0
 03B  CONST_10   C13  C6   C5   C7      0.00   0.0  0
 03B  CONST_11   C13  C35  C14  C7      0.00   0.0  0
 03B  CONST_12   C23  C38  C15  C8      0.00   0.0  0
 03B  CONST_13   C45  C38  C15  C8    180.00   0.0  0
 03B  CONST_14   C23  C40  C18  C8      0.00   0.0  0
 03B  CONST_15   C17  C10  C33  C9      0.00   0.0  0
 03B  CONST_16   C17  C37  C16  C9      0.00   0.0  0
 03B  CONST_17   C46  C37  C16  C9    180.00   0.0  0
 03B  CONST_18   C16  C37  C17  C10     0.00   0.0  0
 03B  CONST_19   C46  C37  C17  C10   180.00   0.0  0
 03B  CONST_20   C16  C9   C33  C10     0.00   0.0  0
 03B  CONST_21   C20  C12  C34  C11     0.00   0.0  0
 03B  CONST_22   C20  C39  C19  C11     0.00   0.0  0
 03B  CONST_23   C19  C39  C20  C12     0.00   0.0  0
 03B  CONST_24   C19  C11  C34  C12     0.00   0.0  0
 03B  CONST_25   C40  C18  C8   C15     0.00   0.0  0
 03B  CONST_26   C40  C23  C38  C15     0.00   0.0  0
 03B  CONST_31   C38  C15  C8   C18     0.00   0.0  0
 03B  CONST_32   C38  C23  C40  C18     0.00   0.0  0
 03B  CONST_33   C24  C42  C22  C21     0.00   0.0  0
 03B  CONST_34   C24  C43  C41  C21     0.00   0.0  0
 03B  CONST_35   C43  C41  C21  C22     0.00   0.0  0
 03B  CONST_36   C43  C24  C42  C22     0.00   0.0  0
 03B  CONST_39   C37  C16  C9   C33     0.00   0.0  0
 03B  CONST_40   C37  C17  C10  C33     0.00   0.0  0
 03B  CONST_41   C39  C19  C11  C34     0.00   0.0  0
 03B  CONST_42   C39  C20  C12  C34     0.00   0.0  0
 03B  CONST_43   C37  C46  N4   C36   180.00   0.0  0
 03B  CONST_44   C45  C46  N4   C36     0.00   0.0  0
 03B  CONST_45   C38  C45  C44  C36   180.00   0.0  0
 03B  CONST_46   C46  C45  C44  C36     0.00   0.0  0
 03B  CONST_47   C44  C45  C46  C37   180.00   0.0  0
 03B  CONST_48   C38  C45  C46  C37     0.00   0.0  0
 03B  CONST_49   C45  C38  C23  C40   180.00   0.0  0
 03B  CONST_50   C42  C22  C21  C41     0.00   0.0  0
 03B  CONST_51   C42  C24  C43  C41     0.00   0.0  0
 03B  CONST_52   C46  N4   C36  C44     0.00   0.0  0
 03B  CONST_53   C11  C19  C39  N2    180.00   0.0  0
 03B  CONST_54   C12  C20  C39  N2    180.00   0.0  0
 03B  CONST_55   C38  C23  C40  N3    180.00   0.0  0
 03B  CONST_56   C8   C18  C40  N3    180.00   0.0  0
 03B  CONST_57   C32  C44  C36  N4    180.00   0.0  0
 03B  CONST_58   C42  C24  C43  N5    180.00   0.0  0
 03B  CONST_59   C21  C41  C43  N5    180.00   0.0  0
 03B  CONST_60   C43  C24  C42  S1    180.00   0.0  0
 03B  CONST_61   C21  C22  C42  S1    180.00   0.0  0
 03B  CONST_62   C22  C21  C41  N6    180.00   0.0  0
 03B  CONST_63   C24  C43  C41  N6    180.00   0.0  0
 03B  CONST_64   C19  C11  C34  N7    180.00   0.0  0
 03B  CONST_65   C20  C12  C34  N7    180.00   0.0  0
 03B  CONST_66   C7   C14  C35  S2    180.00   0.0  0
 03B  CONST_67   C6   C13  C35  S2    180.00   0.0  0
 03B  CONST_68   C46  N4   C36  C1    180.00   0.0  0
 03B  CONST_69   C45  C44  C36  C1    180.00   0.0  0
 03B  CONST_70   C37  C46  N4   C4      0.00   0.0  0
 03B  CONST_71   C45  C46  N4   C4    180.00   0.0  0
 03B  CONST_72   C44  C36  N4   C4    180.00   0.0  0
 03B  CONST_73   C16  C9   C33  CL1   180.00   0.0  0
 03B  CONST_74   C17  C10  C33  CL1   180.00   0.0  0
 03B  CONST_75   C38  C45  C44  C32     0.00   0.0  0
 03B  CONST_76   C46  C45  C44  C32   180.00   0.0  0
 03B  CONST_77   HAZ  C19  C39  N2      0.00   0.0  0
 03B  CONST_78   HBA  C20  C39  N2      0.00   0.0  0
 03B  CONST_79   HBD  C23  C40  N3      0.00   0.0  0
 03B  CONST_80   HAY  C18  C40  N3      0.00   0.0  0
 03B  CONST_81   HAT  C13  C6   C5    180.00   0.0  0
 03B  CONST_82   HAU  C14  C7   C5    180.00   0.0  0
 03B  CONST_83   HAN  C7   C5   C6    180.00   0.0  0
 03B  CONST_84   HAM  C6   C5   C7    180.00   0.0  0
 03B  CONST_85   HAQ  C10  C33  C9    180.00   0.0  0
 03B  CONST_86   HAP  C9   C33  C10   180.00   0.0  0
 03B  CONST_87   HAS  C12  C34  C11   180.00   0.0  0
 03B  CONST_88   HAR  C11  C34  C12   180.00   0.0  0
 03B  CONST_89   HAL  C5   C6   C13   180.00   0.0  0
 03B  CONST_90   HAX  C17  C37  C16   180.00   0.0  0
 03B  CONST_91   HAW  C16  C37  C17   180.00   0.0  0
 03B  CONST_92   HAV  C15  C8   C18   180.00   0.0  0
 03B  CONST_93   HBE  C24  C42  C22   180.00   0.0  0
 03B  CONST_94   HBC  C22  C42  C24   180.00   0.0  0
 03B  CONST_95   HAO  C8   C15  C38   180.00   0.0  0
 03B  CONST_96   HBB  C21  C22  C42   180.00   0.0  0
 03B  CONST_99   C24  C43  N5   O2      0.00   0.0  0
 03B  CONST_100  C41  C43  N5   O2    180.00   0.0  0
 03B  CONST_101  C24  C43  N5   O6    180.00   0.0  0
 03B  CONST_102  C41  C43  N5   O6      0.00   0.0  0
 03B  CONST_103  C47  N6   C41  C21     0.00   0.0  0
 03B  CONST_104  C47  N6   C41  C43   180.00   0.0  0
 03B  CONST_106  H46  N6   C41  C21   180.00   0.0  0
 03B  Var_01     N3   C29  C27  N2     56.75  30.0  1
 03B  Var_02     N3   C30  C28  N2    -55.04  30.0  1
 03B  Var_03     C29  N3   C40  C18     5.05  30.0  1
 03B  Var_04     C27  N2   C39  C19  -140.32  30.0  2
 03B  Var_05     C30  C28  N2   C27    58.21  30.0  1
 03B  Var_06     C40  N3   C29  C27   170.34  30.0  1
 03B  Var_07     C29  C27  N2   C28   -58.68  30.0  1
 03B  Var_08     C24  C42  S1   N7     99.99  30.0  2
 03B  Var_09     C36  C44  C32  O1    142.89  30.0  2
 03B  Var_10     C42  S1   N7   C34   -65.01  30.0  1
 03B  Var_11     HAA  C1   C36  N4     54.71  30.0  2
 03B  Var_12     HAD  C4   N4   C36   -84.44  30.0  2
 03B  Var_13     C47  C31  S2   C35    82.05  30.0  1
 03B  Var_14     C47  C25  C26  N1   -177.50  30.0  2
 03B  Var_15     C25  C26  N1   C2    164.44  30.0  3
 03B  Var_16     HAC  C3   N1   C2   -175.45  30.0  3
 03B  Var_17     HAB  C2   N1   C3    -62.76  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
 03B  chir_01  C47  N6  C25  C31  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
 03B  plan-1   N4   0.020
 03B  plan-1   C4   0.020
 03B  plan-1   C36  0.020
 03B  plan-1   C37  0.020
 03B  plan-1   C38  0.020
 03B  plan-1   C44  0.020
 03B  plan-1   C45  0.020
 03B  plan-1   C46  0.020
 03B  plan-1   C32  0.020
 03B  plan-1   C1   0.020
 03B  plan-2   S1   0.020
 03B  plan-2   N7   0.020
 03B  plan-2   C34  0.020
 03B  plan-2   H62  0.020
 03B  plan-3   C44  0.020
 03B  plan-3   C32  0.020
 03B  plan-3   O1   0.020
 03B  plan-3   O5   0.020
 03B  plan-4   C5   0.020
 03B  plan-4   C6   0.020
 03B  plan-4   C7   0.020
 03B  plan-4   C13  0.020
 03B  plan-4   C14  0.020
 03B  plan-4   C35  0.020
 03B  plan-4   HAL  0.020
 03B  plan-4   HAM  0.020
 03B  plan-4   HAN  0.020
 03B  plan-4   HAT  0.020
 03B  plan-4   HAU  0.020
 03B  plan-4   S2   0.020
 03B  plan-5   C9   0.020
 03B  plan-5   C10  0.020
 03B  plan-5   C16  0.020
 03B  plan-5   C17  0.020
 03B  plan-5   C33  0.020
 03B  plan-5   C37  0.020
 03B  plan-5   C46  0.020
 03B  plan-5   HAQ  0.020
 03B  plan-5   HAW  0.020
 03B  plan-5   HAP  0.020
 03B  plan-5   HAX  0.020
 03B  plan-5   CL1  0.020
 03B  plan-6   N2   0.020
 03B  plan-6   N7   0.020
 03B  plan-6   C11  0.020
 03B  plan-6   C12  0.020
 03B  plan-6   C19  0.020
 03B  plan-6   C20  0.020
 03B  plan-6   C34  0.020
 03B  plan-6   C39  0.020
 03B  plan-6   HAR  0.020
 03B  plan-6   HAS  0.020
 03B  plan-6   HAZ  0.020
 03B  plan-6   HBA  0.020
 03B  plan-7   N3   0.020
 03B  plan-7   C8   0.020
 03B  plan-7   C15  0.020
 03B  plan-7   C18  0.020
 03B  plan-7   C23  0.020
 03B  plan-7   C38  0.020
 03B  plan-7   C40  0.020
 03B  plan-7   C45  0.020
 03B  plan-7   HAV  0.020
 03B  plan-7   HAY  0.020
 03B  plan-7   HAO  0.020
 03B  plan-7   HBD  0.020
 03B  plan-8   N5   0.020
 03B  plan-8   S1   0.020
 03B  plan-8   N6   0.020
 03B  plan-8   C21  0.020
 03B  plan-8   C22  0.020
 03B  plan-8   C24  0.020
 03B  plan-8   C41  0.020
 03B  plan-8   C42  0.020
 03B  plan-8   C43  0.020
 03B  plan-8   HBB  0.020
 03B  plan-8   HBC  0.020
 03B  plan-8   HBE  0.020
 03B  plan-9   N5   0.020
 03B  plan-9   O2   0.020
 03B  plan-9   O6   0.020
 03B  plan-9   C43  0.020
 03B  plan-10  N6   0.020
 03B  plan-10  C41  0.020
 03B  plan-10  C47  0.020
 03B  plan-10  H46  0.020

