# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 26 10:50:00 2020
#   Inital geometry file: a 213 line input string
#   Ligand name: 2-[N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N~5~-carbamoyl-L-ornithyl-L-valyl-N~5~-(diaminomethyl)-L-ornithyl]-1,3-thiazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)N[C@H](C)c1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(N)N)C(=O)c2sccn2
#
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
 339  339  2-[N~2~-{[(1R)-1-(4-bromophenyl)ethyl]carbamoyl}-N~5~-carbamoyl-L-ornithyl-L-valyl-N~5~-(diaminomethyl)-L-ornithyl]-1,3-thiazole  ligand  91  46  .  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_339
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
 339  CX    C   C     0   0.406  -5.9974   0.6004  -1.7884
 339  CY    C   CH1   0  -0.180  -5.4633   0.5303  -0.3654
 339  CZ    C   CR5   0  -0.071  -7.2133  -0.1787  -2.0776
 339  OX    O   O     0  -0.363  -5.4895   1.2712  -2.6554
 339  N1    N   NH1   0  -0.641  -4.0662   0.8642  -0.3338
 339  C2    C   CH2   0  -0.468  -6.2611   1.4864   0.5281
 339  C3    C   CH2   0  -0.442  -5.8738   1.3773   1.9980
 339  C4    C   CH2   0  -0.245  -6.6661   2.3465   2.8631
 339  N5    N   NH1   0  -0.603  -6.2527   2.2499   4.2481
 339  C6    C   CH1   0   0.181  -6.8088   3.2543   5.1202
 339  N7    N   NH2   0  -0.792  -8.2559   3.2191   5.1943
 339  N8    N   NH2   0  -0.808  -6.2035   3.0500   6.4257
 339  N9    N   N     0  -0.368  -7.8220  -0.9647  -1.2418
 339  C10   C   CR15  0  -0.013  -8.9061  -1.5385  -1.8166
 339  C11   C   CR15  0  -0.491  -9.1277  -1.1828  -3.1168
 339  S12   S   S2    0   0.306  -7.9335  -0.0902  -3.6397
 339  N13   N   NH1   0  -0.630  -0.7760  -0.4563  -0.9815
 339  C14   C   CH1   0  -0.225  -1.7171   0.6213  -0.8388
 339  C15   C   C     0   0.581  -3.1343   0.0615  -0.8724
 339  O16   O   O     0  -0.481  -3.4050  -1.0230  -1.3628
 339  C17   C   CH1   0  -0.224  -1.5256   1.7199  -1.9096
 339  C18   C   CH3   0  -0.667  -0.1541   2.3684  -1.7614
 339  C19   C   CH3   0  -0.674  -1.7358   1.1984  -3.3268
 339  N20   N   NH1   0  -0.677   2.4772  -1.7181  -0.1714
 339  C21   C   CH1   0  -0.200   1.0843  -1.9120  -0.4718
 339  O23   O   O     0  -0.490   0.5669   0.0835   0.7618
 339  C24   C   CH2   0  -0.452   0.5172  -3.0704   0.3505
 339  C25   C   CH2   0  -0.469   1.2136  -4.3976   0.0785
 339  C26   C   CH2   0  -0.224   0.5380  -5.5357   0.8269
 339  N27   N   NH1   0  -0.664   1.2429  -6.7772   0.5958
 339  C28   C   C     0   0.661   0.8973  -7.9195   1.2400
 339  N29   N   NH2   0  -0.845   1.5311  -9.0468   0.8007
 339  O30   O   O     0  -0.545   0.0579  -7.9421   2.1347
 339  O32   O   O     0  -0.534   2.7253  -0.2425  -1.8721
 339  N33   N   NH1   0  -0.676   4.3980  -0.4696  -0.3490
 339  C34   C   CH1   0  -0.172   5.3388   0.3783  -1.0609
 339  C35   C   CR6   0   0.155   6.2029   1.1016  -0.0522
 339  C36   C   CR16  0  -0.300   7.2126   0.4393   0.6409
 339  C37   C   CR16  0  -0.210   7.9861   1.0960   1.5868
 339  C38   C   CR6   0  -0.124   7.7471   2.4391   1.8377
 339  C39   C   CR16  0  -0.210   6.7512   3.1255   1.1607
 339  C40   C   CR16  0  -0.315   5.9852   2.4469   0.2228
 339  BR41  BR  BR    0  -0.048   8.7974   3.3469   3.1191
 339  C42   C   CH3   0  -0.652   6.1566  -0.3983  -2.0892
 339  HY    H   HCH1  0   0.283  -5.6070  -0.4886   0.0039
 339  HN1   H   HNH1  0   0.410  -3.7971   1.7713   0.0139
 339  H21A  H   HCH2  0   0.246  -6.1196   2.5128   0.1734
 339  H22   H   HCH2  0   0.263  -7.3237   1.2619   0.4151
 339  H31   H   HCH2  0   0.228  -6.0458   0.3510   2.3385
 339  H32   H   HCH2  0   0.226  -4.8083   1.5787   2.1340
 339  H41   H   HCH2  0   0.212  -6.4697   3.3681   2.5220
 339  H42   H   HCH2  0   0.197  -7.7417   2.1769   2.7207
 339  HN5   H   HNH1  0   0.332  -6.4752   1.3305   4.6160
 339  H6    H   HCH1  0   0.198  -6.5556   4.2296   4.6789
 339  HN71  H   HNH2  0   0.331  -8.5424   2.4547   5.7971
 339  HN72  H   HNH2  0   0.346  -8.6046   4.0675   5.6238
 339  HN81  H   HNH2  0   0.340  -5.1988   3.1595   6.3553
 339  HN82  H   HNH2  0   0.341  -6.5260   3.7658   7.0651
 339  H10   H   HCR5  0   0.285  -9.5210  -2.2230  -1.2514
 339  H11   H   HCR5  0   0.322  -9.9202  -1.5150  -3.7687
 339  H13   H   HNH1  0   0.397  -0.9282  -1.1157  -1.7284
 339  H14   H   HCH1  0   0.288  -1.5453   1.0743   0.1407
 339  H17   H   HCH1  0   0.234  -2.2832   2.4861  -1.7161
 339  H181  H   HCH3  0   0.232  -0.0378   3.1739  -2.4878
 339  H182  H   HCH3  0   0.227  -0.0198   2.7933  -0.7658
 339  H183  H   HCH3  0   0.235   0.6488   1.6489  -1.9307
 339  H191  H   HCH3  0   0.218  -1.0317   0.4003  -3.5709
 339  H192  H   HCH3  0   0.239  -2.7463   0.8227  -3.4869
 339  H193  H   HCH3  0   0.238  -1.5730   2.0013  -4.0467
 339  H20   H   HNH1  0   0.390   2.7634  -1.9185   0.7750
 339  H21   H   HCH1  0   0.266   0.9823  -2.1636  -1.5315
 339  H241  H   HCH2  0   0.244   0.5792  -2.8276   1.4161
 339  H242  H   HCH2  0   0.253  -0.5470  -3.1625   0.1164
 339  H251  H   HCH2  0   0.234   1.1970  -4.6015  -0.9971
 339  H252  H   HCH2  0   0.240   2.2640  -4.3434   0.3733
 339  H261  H   HCH2  0   0.230   0.5328  -5.3171   1.8971
 339  H262  H   HCH2  0   0.222  -0.5099  -5.6091   0.5140
 339  H27   H   HNH1  0   0.391   1.7883  -6.8448  -0.2488
 339  H291  H   HNH2  0   0.391   2.4042  -8.9652   0.3059
 339  H292  H   HNH2  0   0.392   1.4684  -9.8524   1.4006
 339  H33   H   HNH1  0   0.395   4.7688  -1.0507   0.3876
 339  H34   H   HCH1  0   0.267   4.7493   1.1283  -1.5899
 339  H36   H   HCR6  0   0.265   7.4142  -0.6079   0.4506
 339  H37   H   HCR6  0   0.280   8.7637   0.5582   2.1122
 339  H39   H   HCR6  0   0.281   6.5633   4.1732   1.3529
 339  H40   H   HCR6  0   0.266   5.2062   2.9851  -0.3030
 339  H421  H   HCH3  0   0.226   6.7649  -1.1740  -1.6223
 339  H422  H   HCH3  0   0.242   5.4948  -0.8791  -2.8093
 339  H423  H   HCH3  0   0.237   6.8218   0.2702  -2.6362
 339  C22   C   C     0   0.569   0.2787  -0.6459  -0.1723
 339  C31   C   C     0   0.755   3.1777  -0.7696  -0.8618

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
 339  CX   CY    single    1.522  0.020  1.522
 339  CX   CZ    single    1.473  0.020  1.473
 339  CX   OX    double    1.208  0.020  1.208
 339  CY   N1    single    1.437  0.020  1.437
 339  CY   C2    single    1.533  0.020  1.533
 339  CY   HY    single    0.970  0.020  1.090
 339  CZ   N9    aromatic  1.299  0.020  1.299
 339  CZ   S12   aromatic  1.722  0.020  1.722
 339  N1   C15   single    1.343  0.020  1.343
 339  N1   HN1   single    0.860  0.020  1.020
 339  C2   C3    single    1.524  0.020  1.524
 339  C2   H21A  single    0.970  0.020  1.090
 339  C2   H22   single    0.970  0.020  1.090
 339  C3   C4    single    1.522  0.020  1.522
 339  C3   H31   single    0.970  0.020  1.090
 339  C3   H32   single    0.970  0.020  1.090
 339  C4   N5    single    1.449  0.020  1.449
 339  C4   H41   single    0.970  0.020  1.090
 339  C4   H42   single    0.970  0.020  1.090
 339  N5   C6    single    1.442  0.020  1.442
 339  N5   HN5   single    0.890  0.020  1.040
 339  C6   N7    single    1.449  0.020  1.449
 339  C6   N8    single    1.453  0.020  1.453
 339  C6   H6    single    0.970  0.020  1.090
 339  N7   HN71  single    0.890  0.020  1.040
 339  N7   HN72  single    0.890  0.020  1.040
 339  N8   HN81  single    0.890  0.020  1.040
 339  N8   HN82  single    0.890  0.020  1.040
 339  N9   C10   aromatic  1.355  0.020  1.355
 339  C10  C11   aromatic  1.366  0.020  1.366
 339  C10  H10   single    0.930  0.020  1.080
 339  C11  S12   aromatic  1.701  0.020  1.701
 339  C11  H11   single    0.930  0.020  1.080
 339  N13  C14   single    1.438  0.020  1.438
 339  N13  C22   single    1.343  0.020  1.343
 339  N13  H13   single    0.860  0.020  1.020
 339  C14  C15   single    1.524  0.020  1.524
 339  C14  C17   single    1.546  0.020  1.546
 339  C14  H14   single    0.970  0.020  1.090
 339  C15  O16   double    1.221  0.020  1.221
 339  C17  C18   single    1.524  0.020  1.524
 339  C17  C19   single    1.525  0.020  1.525
 339  C17  H17   single    0.970  0.020  1.090
 339  C18  H181  single    0.970  0.020  1.090
 339  C18  H182  single    0.970  0.020  1.090
 339  C18  H183  single    0.970  0.020  1.090
 339  C19  H191  single    0.970  0.020  1.090
 339  C19  H192  single    0.970  0.020  1.090
 339  C19  H193  single    0.970  0.020  1.090
 339  N20  C21   single    1.438  0.020  1.438
 339  N20  C31   single    1.366  0.020  1.366
 339  N20  H20   single    0.890  0.020  1.040
 339  C21  C22   single    1.530  0.020  1.530
 339  C21  C24   single    1.530  0.020  1.530
 339  C21  H21   single    0.970  0.020  1.090
 339  C22  O23   double    1.220  0.020  1.220
 339  C24  C25   single    1.523  0.020  1.523
 339  C24  H241  single    0.970  0.020  1.090
 339  C24  H242  single    0.970  0.020  1.090
 339  C25  C26   single    1.520  0.020  1.520
 339  C25  H251  single    0.970  0.020  1.090
 339  C25  H252  single    0.970  0.020  1.090
 339  C26  N27   single    1.446  0.020  1.446
 339  C26  H261  single    0.970  0.020  1.090
 339  C26  H262  single    0.970  0.020  1.090
 339  N27  C28   single    1.356  0.020  1.356
 339  N27  H27   single    0.860  0.020  1.020
 339  C28  N29   single    1.366  0.020  1.366
 339  C28  O30   double    1.227  0.020  1.227
 339  N29  H291  single    0.890  0.020  1.040
 339  N29  H292  single    0.890  0.020  1.040
 339  C31  O32   double    1.226  0.020  1.226
 339  C31  N33   single    1.357  0.020  1.357
 339  N33  C34   single    1.453  0.020  1.453
 339  N33  H33   single    0.860  0.020  1.020
 339  C34  C35   single    1.512  0.020  1.512
 339  C34  C42   single    1.526  0.020  1.526
 339  C34  H34   single    0.970  0.020  1.090
 339  C35  C36   aromatic  1.392  0.020  1.392
 339  C35  C40   aromatic  1.390  0.020  1.390
 339  C36  C37   aromatic  1.387  0.020  1.387
 339  C36  H36   single    0.930  0.020  1.080
 339  C37  C38   aromatic  1.387  0.020  1.387
 339  C37  H37   single    0.930  0.020  1.080
 339  C38  C39   aromatic  1.386  0.020  1.386
 339  C38  BR41  single    1.889  0.020  1.889
 339  C39  C40   aromatic  1.388  0.020  1.388
 339  C39  H39   single    0.930  0.020  1.080
 339  C40  H40   single    0.930  0.020  1.080
 339  C42  H421  single    0.970  0.020  1.090
 339  C42  H422  single    0.970  0.020  1.090
 339  C42  H423  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
 339  OX    CX   CZ    119.99  3.000
 339  OX    CX   CY    123.31  3.000
 339  CZ    CX   CY    116.68  3.000
 339  HY    CY   C2    108.42  3.000
 339  HY    CY   N1    109.69  3.000
 339  C2    CY   N1    110.39  3.000
 339  HY    CY   CX    108.23  3.000
 339  C2    CY   CX    109.50  3.000
 339  N1    CY   CX    110.56  3.000
 339  S12   CZ   N9    114.76  3.000
 339  S12   CZ   CX    119.74  3.000
 339  N9    CZ   CX    125.50  3.000
 339  HN1   N1   C15   119.41  3.000
 339  HN1   N1   CY    118.44  3.000
 339  C15   N1   CY    121.81  3.000
 339  H22   C2   H21A  106.55  3.000
 339  H22   C2   C3    109.42  3.000
 339  H21A  C2   C3    110.28  3.000
 339  H22   C2   CY    108.54  3.000
 339  H21A  C2   CY    109.19  3.000
 339  C3    C2   CY    112.67  3.000
 339  H32   C3   H31   106.69  3.000
 339  H32   C3   C4    108.64  3.000
 339  H31   C3   C4    109.78  3.000
 339  H32   C3   C2    110.77  3.000
 339  H31   C3   C2    109.09  3.000
 339  C4    C3   C2    111.74  3.000
 339  H42   C4   H41   106.23  3.000
 339  H42   C4   N5    113.16  3.000
 339  H41   C4   N5    107.99  3.000
 339  H42   C4   C3    109.75  3.000
 339  H41   C4   C3    108.89  3.000
 339  N5    C4   C3    110.64  3.000
 339  HN5   N5   C6    109.10  3.000
 339  HN5   N5   C4    110.14  3.000
 339  C6    N5   C4    114.94  3.000
 339  H6    C6   N8    112.90  3.000
 339  H6    C6   N7    105.78  3.000
 339  N8    C6   N7    111.50  3.000
 339  H6    C6   N5    106.63  3.000
 339  N8    C6   N5    106.54  3.000
 339  N7    C6   N5    113.52  3.000
 339  HN72  N7   HN71  106.38  3.000
 339  HN72  N7   C6    110.18  3.000
 339  HN71  N7   C6    109.30  3.000
 339  HN82  N8   HN81  106.46  3.000
 339  HN82  N8   C6    109.58  3.000
 339  HN81  N8   C6    109.60  3.000
 339  C10   N9   CZ    111.00  3.000
 339  H10   C10  C11   124.81  3.000
 339  H10   C10  N9    120.14  3.000
 339  C11   C10  N9    115.05  3.000
 339  H11   C11  S12   121.86  3.000
 339  H11   C11  C10   127.90  3.000
 339  S12   C11  C10   110.24  3.000
 339  C11   S12  CZ     88.95  3.000
 339  H13   N13  C22   118.22  3.000
 339  H13   N13  C14   117.71  3.000
 339  C22   N13  C14   124.06  3.000
 339  H14   C14  C17   107.86  3.000
 339  H14   C14  C15   108.56  3.000
 339  C17   C14  C15   111.15  3.000
 339  H14   C14  N13   107.27  3.000
 339  C17   C14  N13   112.50  3.000
 339  C15   C14  N13   109.34  3.000
 339  O16   C15  C14   122.78  3.000
 339  O16   C15  N1    122.58  3.000
 339  C14   C15  N1    114.64  3.000
 339  H17   C17  C19   107.95  3.000
 339  H17   C17  C18   107.92  3.000
 339  C19   C17  C18   111.10  3.000
 339  H17   C17  C14   106.81  3.000
 339  C19   C17  C14   112.56  3.000
 339  C18   C17  C14   110.27  3.000
 339  H183  C18  H182  107.93  3.000
 339  H183  C18  H181  107.76  3.000
 339  H182  C18  H181  107.88  3.000
 339  H183  C18  C17   111.49  3.000
 339  H182  C18  C17   111.43  3.000
 339  H181  C18  C17   110.20  3.000
 339  H193  C19  H192  107.18  3.000
 339  H193  C19  H191  107.12  3.000
 339  H192  C19  H191  108.24  3.000
 339  H193  C19  C17   109.95  3.000
 339  H192  C19  C17   112.47  3.000
 339  H191  C19  C17   111.65  3.000
 339  H20   N20  C31   117.80  3.000
 339  H20   N20  C21   116.36  3.000
 339  C31   N20  C21   118.99  3.000
 339  H21   C21  C24   108.18  3.000
 339  H21   C21  C22   109.31  3.000
 339  C24   C21  C22   109.04  3.000
 339  H21   C21  N20   108.89  3.000
 339  C24   C21  N20   110.42  3.000
 339  C22   C21  N20   110.95  3.000
 339  H242  C24  H241  106.39  3.000
 339  H242  C24  C25   109.47  3.000
 339  H241  C24  C25   109.95  3.000
 339  H242  C24  C21   108.03  3.000
 339  H241  C24  C21   109.53  3.000
 339  C25   C24  C21   113.22  3.000
 339  H252  C25  H251  106.79  3.000
 339  H252  C25  C26   109.37  3.000
 339  H251  C25  C26   109.72  3.000
 339  H252  C25  C24   110.37  3.000
 339  H251  C25  C24   109.32  3.000
 339  C26   C25  C24   111.17  3.000
 339  H262  C26  H261  106.77  3.000
 339  H262  C26  N27   111.28  3.000
 339  H261  C26  N27   109.31  3.000
 339  H262  C26  C25   109.54  3.000
 339  H261  C26  C25   109.55  3.000
 339  N27   C26  C25   110.32  3.000
 339  H27   N27  C28   118.65  3.000
 339  H27   N27  C26   117.09  3.000
 339  C28   N27  C26   121.53  3.000
 339  O30   C28  N29   122.46  3.000
 339  O30   C28  N27   122.43  3.000
 339  N29   C28  N27   115.10  3.000
 339  H292  N29  H291  114.32  3.000
 339  H292  N29  C28   116.11  3.000
 339  H291  N29  C28   119.58  3.000
 339  H33   N33  C34   117.12  3.000
 339  H33   N33  C31   118.62  3.000
 339  C34   N33  C31   121.74  3.000
 339  H34   C34  C42   108.22  3.000
 339  H34   C34  C35   107.66  3.000
 339  C42   C34  C35   112.74  3.000
 339  H34   C34  N33   106.79  3.000
 339  C42   C34  N33   112.34  3.000
 339  C35   C34  N33   108.80  3.000
 339  C40   C35  C36   118.38  3.000
 339  C40   C35  C34   120.35  3.000
 339  C36   C35  C34   121.26  3.000
 339  H36   C36  C37   118.27  3.000
 339  H36   C36  C35   120.49  3.000
 339  C37   C36  C35   121.24  3.000
 339  H37   C37  C38   121.16  3.000
 339  H37   C37  C36   119.78  3.000
 339  C38   C37  C36   119.05  3.000
 339  BR41  C38  C39   119.53  3.000
 339  BR41  C38  C37   119.48  3.000
 339  C39   C38  C37   120.99  3.000
 339  H39   C39  C40   119.85  3.000
 339  H39   C39  C38   121.18  3.000
 339  C40   C39  C38   118.97  3.000
 339  H40   C40  C39   118.81  3.000
 339  H40   C40  C35   119.83  3.000
 339  C39   C40  C35   121.35  3.000
 339  H423  C42  H422  108.03  3.000
 339  H423  C42  H421  108.09  3.000
 339  H422  C42  H421  107.92  3.000
 339  H423  C42  C34   110.67  3.000
 339  H422  C42  C34   110.14  3.000
 339  H421  C42  C34   111.86  3.000
 339  O23   C22  C21   121.35  3.000
 339  O23   C22  N13   124.24  3.000
 339  C21   C22  N13   114.35  3.000
 339  N33   C31  O32   123.23  3.000
 339  N33   C31  N20   115.05  3.000
 339  O32   C31  N20   121.71  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
 339  CONST_01  C11   C10  N9   CZ      0.00   0.0  0
 339  CONST_02  C10   C11  S12  CZ      0.00   0.0  0
 339  CONST_03  C11   S12  CZ   N9      0.00   0.0  0
 339  CONST_04  S12   C11  C10  N9      0.00   0.0  0
 339  CONST_05  S12   CZ   N9   C10     0.00   0.0  0
 339  CONST_06  C38   C37  C36  C35     0.00   0.0  0
 339  CONST_07  C38   C39  C40  C35     0.00   0.0  0
 339  CONST_08  C39   C40  C35  C36     0.00   0.0  0
 339  CONST_09  C39   C38  C37  C36     0.00   0.0  0
 339  CONST_10  C40   C35  C36  C37     0.00   0.0  0
 339  CONST_11  C40   C39  C38  C37     0.00   0.0  0
 339  CONST_12  C10   N9   CZ   CX    180.00   0.0  0
 339  CONST_13  C11   S12  CZ   CX    180.00   0.0  0
 339  CONST_14  C37   C36  C35  C34   180.00   0.0  0
 339  CONST_15  C39   C40  C35  C34   180.00   0.0  0
 339  CONST_16  BR41  C38  C37  C36   180.00   0.0  0
 339  CONST_17  BR41  C38  C39  C40   180.00   0.0  0
 339  CONST_18  H10   C10  N9   CZ    180.00   0.0  0
 339  CONST_19  H11   C11  S12  CZ    180.00   0.0  0
 339  CONST_20  H37   C37  C36  C35   180.00   0.0  0
 339  CONST_21  H39   C39  C40  C35   180.00   0.0  0
 339  CONST_22  H40   C40  C35  C36   180.00   0.0  0
 339  CONST_23  H36   C36  C37  C38   180.00   0.0  0
 339  CONST_24  C14   C15  N1   CY    180.00   0.0  0
 339  CONST_25  O16   C15  N1   CY      0.00   0.0  0
 339  CONST_26  C21   C22  N13  C14   180.00   0.0  0
 339  CONST_27  O23   C22  N13  C14     0.00   0.0  0
 339  CONST_28  O32   C31  N20  C21     0.00   0.0  0
 339  CONST_29  O30   C28  N27  C26     0.00   0.0  0
 339  CONST_30  C34   N33  C31  O32     0.00   0.0  0
 339  CONST_31  C34   N33  C31  N20   180.00   0.0  0
 339  CONST_32  N33   C31  N20  C21   180.00   0.0  0
 339  CONST_33  N29   C28  N27  C26   180.00   0.0  0
 339  CONST_34  HN1   N1   C15  C14     0.00   0.0  0
 339  CONST_35  H13   N13  C22  C21     0.00   0.0  0
 339  CONST_36  H27   N27  C28  O30   180.00   0.0  0
 339  CONST_40  H33   N33  C31  O32   180.00   0.0  0
 339  Var_01    N9    CZ   CX   CY     -3.59  30.0  2
 339  Var_02    C4    C3   C2   CY    179.32  30.0  3
 339  Var_03    N5    C4   C3   C2   -178.37  30.0  3
 339  Var_04    C6    N5   C4   C3    171.77  30.0  3
 339  Var_05    N7    C6   N5   C4     61.02  30.0  3
 339  Var_06    C26   C25  C24  C21  -175.10  30.0  3
 339  Var_07    N27   C26  C25  C24  -177.86  30.0  3
 339  Var_08    C28   N27  C26  C25   174.69  30.0  3
 339  Var_09    HN71  N7   C6   N5     77.42  30.0  3
 339  Var_10    HN81  N8   C6   N5     60.50  30.0  3
 339  Var_11    H181  C18  C17  C14  -177.42  30.0  3
 339  Var_12    H191  C19  C17  C14   -60.22  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
 339  chir_01  CY   CX   N1   C2   negativ
 339  chir_02  C14  N13  C15  C17  positiv
 339  chir_03  C21  N20  C22  C24  positiv
 339  chir_04  C34  N33  C35  C42  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 339  plan-1  CX    0.020
 339  plan-1  CZ    0.020
 339  plan-1  N9    0.020
 339  plan-1  C10   0.020
 339  plan-1  C11   0.020
 339  plan-1  S12   0.020
 339  plan-1  H10   0.020
 339  plan-1  H11   0.020
 339  plan-2  C34   0.020
 339  plan-2  C35   0.020
 339  plan-2  C36   0.020
 339  plan-2  C37   0.020
 339  plan-2  C38   0.020
 339  plan-2  C39   0.020
 339  plan-2  C40   0.020
 339  plan-2  BR41  0.020
 339  plan-2  H36   0.020
 339  plan-2  H37   0.020
 339  plan-2  H39   0.020
 339  plan-2  H40   0.020
 339  plan-3  CY    0.020
 339  plan-3  N1    0.020
 339  plan-3  C14   0.020
 339  plan-3  C15   0.020
 339  plan-3  O16   0.020
 339  plan-3  HN1   0.020
 339  plan-4  C26   0.020
 339  plan-4  N27   0.020
 339  plan-4  C28   0.020
 339  plan-4  N29   0.020
 339  plan-4  O30   0.020
 339  plan-4  H27   0.020
 339  plan-4  H291  0.020
 339  plan-4  H292  0.020
 339  plan-5  N13   0.020
 339  plan-5  C14   0.020
 339  plan-5  C21   0.020
 339  plan-5  O23   0.020
 339  plan-5  H13   0.020
 339  plan-5  C22   0.020
 339  plan-6  N20   0.020
 339  plan-6  C21   0.020
 339  plan-6  O32   0.020
 339  plan-6  N33   0.020
 339  plan-6  C34   0.020
 339  plan-6  H20   0.020
 339  plan-6  H33   0.020
 339  plan-6  C31   0.020
 339  plan-7  CX    0.020
 339  plan-7  CY    0.020
 339  plan-7  CZ    0.020
 339  plan-7  OX    0.020

