# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Nov  9 16:06:21 2022
#   Inital geometry file: a 189 line input string
#   Ligand name: (4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CN2C[C@H](NC2=O)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc4cccc(c4)N(C)C)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
 012  012  "(4S)-N-[(1S,2R)-1-benzyl-3-{[3-(dimethylamino)benzyl]amino}-2-hydroxypropyl]-1-(3-methoxybenzyl)-2-oxoimidazolidine-4-carboxamide"  ligand  79  40  .  2022-11-11  2022-11-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_012
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
 012  C     C  C     0   0.586  -2.1740  -1.4130  -0.3951
 012  O     O  O     0  -0.469  -2.5197  -1.2070   0.7561
 012  N     N  NH1   0  -0.639  -0.9019  -1.5892  -0.7847
 012  CA    C  CH1   0  -0.081   0.1928  -1.7844   0.1404
 012  CB    C  CH2   0  -0.551   0.4594  -3.2898   0.3422
 012  CG    C  CR6   0   0.145  -0.8008  -4.0347   0.6777
 012  CD1   C  CR16  0  -0.315  -1.5732  -4.6159  -0.3252
 012  CD2   C  CR16  0  -0.284  -1.2645  -4.0923   1.9892
 012  CE1   C  CR16  0  -0.259  -2.7863  -5.2256  -0.0295
 012  CE2   C  CR16  0  -0.240  -2.4725  -4.7036   2.2917
 012  CZ    C  CR16  0  -0.271  -3.2427  -5.2662   1.2816
 012  C1    C  CH1   0  -0.003   1.4171  -0.9995  -0.3470
 012  OG    O  OH1   0  -0.664   1.7907  -1.3639  -1.6611
 012  C2    C  CH2   0  -0.290   2.5825  -1.0873   0.6268
 012  N2    N  NH1   0  -0.593   3.6180  -0.1340   0.2840
 012  C20   C  CH2   0  -0.328   4.7592  -0.2164   1.1784
 012  C21   C  CR6   0   0.117   5.8331   0.7572   0.7721
 012  C22   C  CR16  0  -0.338   5.5853   2.1281   0.8012
 012  C23   C  CR16  0  -0.229   6.5962   2.9999   0.4295
 012  C24   C  CR16  0  -0.374   7.8379   2.5377   0.0188
 012  C25   C  CR6   0   0.408   8.1021   1.1585  -0.0422
 012  C26   C  CR16  0  -0.427   7.0696   0.2863   0.3564
 012  N27   N  NT    0  -0.505   9.3104   0.6766  -0.4797
 012  C28   C  CH3   0  -0.536  10.4108   1.5926  -0.6632
 012  C29   C  CH3   0  -0.537   9.6063  -0.7294  -0.3381
 012  C30   C  CR15  0  -0.261  -3.2013  -1.4594  -1.5267
 012  N31   N  NR15  0  -0.648  -4.4166  -2.0975  -1.0858
 012  C32   C  CR5   0   0.674  -5.3037  -1.1644  -0.6086
 012  O33   O  O     0  -0.516  -6.3084  -1.4001   0.0404
 012  N34   N  NR5   0  -0.481  -4.8765   0.0582  -1.0258
 012  C35   C  CH2   0  -0.272  -3.7115  -0.0493  -1.8698
 012  C36   C  CH2   0  -0.330  -5.6691   1.2503  -0.9651
 012  C41   C  CR6   0   0.095  -4.9777   2.3911  -0.2558
 012  C42   C  CR16  0  -0.401  -5.2888   3.6934  -0.6131
 012  C43   C  CR6   0   0.398  -4.7093   4.7765   0.0504
 012  C44   C  CR16  0  -0.394  -3.7971   4.5460   1.0770
 012  C45   C  CR16  0  -0.230  -3.4843   3.2356   1.4219
 012  C46   C  CR16  0  -0.322  -4.0636   2.1595   0.7708
 012  O47   O  O2    0  -0.474  -5.0852   5.9993  -0.3726
 012  C48   C  CH3   0  -0.436  -4.5071   7.1327   0.2423
 012  HN    H  HNH1  0   0.395  -0.7255  -1.8219  -1.7506
 012  HA    H  HCH1  0   0.269  -0.1103  -1.3534   1.0963
 012  HB    H  HCH2  0   0.245   0.9030  -3.7149  -0.5628
 012  HBA   H  HCH2  0   0.268   1.1923  -3.4135   1.1421
 012  HD1   H  HCR6  0   0.248  -1.2269  -4.5896  -1.3519
 012  HD2   H  HCR6  0   0.244  -0.6774  -3.6452   2.7836
 012  HE1   H  HCR6  0   0.259  -3.3707  -5.6737  -0.8233
 012  HE2   H  HCR6  0   0.253  -2.8158  -4.7390   3.3178
 012  HZ    H  HCR6  0   0.254  -4.1871  -5.7403   1.5159
 012  H1    H  HCH1  0   0.247   1.1146   0.0501  -0.4119
 012  HOG   H  HOH1  0   0.449   2.2198  -2.2267  -1.6411
 012  H2    H  HCH2  0   0.235   2.2149  -0.8555   1.6316
 012  H2A   H  HCH2  0   0.204   2.9620  -2.1228   0.6699
 012  HN2   H  HNH1  0   0.341   3.9357  -0.3153  -0.6611
 012  H20   H  HCH2  0   0.234   4.4123   0.0231   2.1886
 012  H20A  H  HCH2  0   0.210   5.1836  -1.2308   1.2327
 012  H22   H  HCR6  0   0.235   4.6221   2.5034   1.1226
 012  H23   H  HCR6  0   0.245   6.4242   4.0690   0.4630
 012  H24   H  HCR6  0   0.260   8.5958   3.2596  -0.2521
 012  H26   H  HCR6  0   0.258   7.2269  -0.7842   0.3442
 012  H28   H  HCH3  0   0.224  10.7063   2.0988   0.2632
 012  H28A  H  HCH3  0   0.253  11.2739   1.0473  -1.0360
 012  H28B  H  HCH3  0   0.237  10.1739   2.3610  -1.4017
 012  H29   H  HCH3  0   0.237   8.8906  -1.3458  -0.8857
 012  H29A  H  HCH3  0   0.254  10.5888  -0.9332  -0.7555
 012  H29B  H  HCH3  0   0.224   9.6073  -1.0645   0.7055
 012  H30   H  HCR5  0   0.287  -2.7890  -1.9493  -2.4104
 012  HN31  H  HNR5  0   0.392  -4.3610  -2.9815  -0.6008
 012  H35   H  HCH2  0   0.265  -2.9755   0.7275  -1.6581
 012  H35A  H  HCH2  0   0.263  -3.9786   0.0216  -2.9295
 012  H36   H  HCH2  0   0.253  -5.9556   1.5677  -1.9739
 012  H36A  H  HCH2  0   0.276  -6.5960   1.0062  -0.4424
 012  H42   H  HCR6  0   0.254  -5.9886   3.8833  -1.4197
 012  H44   H  HCR6  0   0.277  -3.3235   5.3594   1.6095
 012  H45   H  HCR6  0   0.256  -2.7709   3.0621   2.2176
 012  H46   H  HCR6  0   0.258  -3.7982   1.1472   1.0467
 012  H48   H  HCH3  0   0.228  -4.7394   7.1840   1.3092
 012  H48A  H  HCH3  0   0.228  -3.4214   7.1564   0.1178
 012  H48B  H  HCH3  0   0.259  -4.9341   8.0032  -0.2497

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
 012  C    O     double    1.220  0.020  1.192
 012  C    N     single    1.342  0.020  1.512
 012  C    C30   single    1.529  0.020  1.558
 012  N    CA    single    1.446  0.020  1.461
 012  CA   CB    single    1.542  0.020  1.533
 012  CA   C1    single    1.534  0.020  1.540
 012  CB   CG    single    1.502  0.020  1.600
 012  CG   CD1   aromatic  1.393  0.020  1.394
 012  CG   CD2   aromatic  1.392  0.020  1.391
 012  CD1  CE1   aromatic  1.390  0.020  1.397
 012  CD2  CE2   aromatic  1.387  0.020  1.396
 012  CE1  CZ    aromatic  1.389  0.020  1.391
 012  CE2  CZ    aromatic  1.389  0.020  1.392
 012  C1   OG    single    1.414  0.020  1.388
 012  C1   C2    single    1.521  0.020  1.545
 012  C2   N2    single    1.449  0.020  1.473
 012  N2   C20   single    1.452  0.020  1.462
 012  C20  C21   single    1.505  0.020  1.553
 012  C21  C22   aromatic  1.393  0.020  1.387
 012  C21  C26   aromatic  1.387  0.020  1.395
 012  C22  C23   aromatic  1.386  0.020  1.392
 012  C23  C24   aromatic  1.387  0.020  1.393
 012  C24  C25   aromatic  1.406  0.020  1.390
 012  C25  C26   aromatic  1.409  0.020  1.394
 012  C25  N27   single    1.372  0.020  1.480
 012  N27  C28   single    1.443  0.020  1.472
 012  N27  C29   single    1.444  0.020  1.454
 012  C30  N31   single    1.442  0.020  1.439
 012  C30  C35   single    1.538  0.020  1.503
 012  N31  C32   single    1.373  0.020  1.485
 012  C32  O33   double    1.219  0.020  1.185
 012  C32  N34   single    1.361  0.020  1.471
 012  N34  C35   single    1.443  0.020  1.451
 012  N34  C36   single    1.433  0.020  1.501
 012  C36  C41   single    1.511  0.020  1.553
 012  C41  C42   aromatic  1.386  0.020  1.392
 012  C41  C46   aromatic  1.394  0.020  1.384
 012  C42  C43   aromatic  1.396  0.020  1.389
 012  C43  C44   aromatic  1.393  0.020  1.383
 012  C43  O47   single    1.347  0.020  1.416
 012  C44  C45   aromatic  1.391  0.020  1.391
 012  C45  C46   aromatic  1.385  0.020  1.389
 012  O47  C48   single    1.413  0.020  1.414
 012  N    HN    single    0.860  0.020  1.020
 012  CA   HA    single    0.970  0.020  1.090
 012  CB   HB    single    0.970  0.020  1.090
 012  CB   HBA   single    0.970  0.020  1.090
 012  CD1  HD1   single    0.930  0.020  1.080
 012  CD2  HD2   single    0.930  0.020  1.080
 012  CE1  HE1   single    0.930  0.020  1.080
 012  CE2  HE2   single    0.930  0.020  1.080
 012  CZ   HZ    single    0.930  0.020  1.080
 012  C1   H1    single    0.970  0.020  1.090
 012  OG   HOG   single    0.850  0.020  0.980
 012  C2   H2    single    0.970  0.020  1.090
 012  C2   H2A   single    0.970  0.020  1.090
 012  N2   HN2   single    0.890  0.020  1.040
 012  C20  H20   single    0.970  0.020  1.090
 012  C20  H20A  single    0.970  0.020  1.090
 012  C22  H22   single    0.930  0.020  1.080
 012  C23  H23   single    0.930  0.020  1.080
 012  C24  H24   single    0.930  0.020  1.080
 012  C26  H26   single    0.930  0.020  1.080
 012  C28  H28   single    0.970  0.020  1.090
 012  C28  H28A  single    0.970  0.020  1.090
 012  C28  H28B  single    0.970  0.020  1.090
 012  C29  H29   single    0.970  0.020  1.090
 012  C29  H29A  single    0.970  0.020  1.090
 012  C29  H29B  single    0.970  0.020  1.090
 012  C30  H30   single    0.970  0.020  1.090
 012  N31  HN31  single    0.890  0.020  1.040
 012  C35  H35   single    0.970  0.020  1.090
 012  C35  H35A  single    0.970  0.020  1.090
 012  C36  H36   single    0.970  0.020  1.090
 012  C36  H36A  single    0.970  0.020  1.090
 012  C42  H42   single    0.930  0.020  1.080
 012  C44  H44   single    0.930  0.020  1.080
 012  C45  H45   single    0.930  0.020  1.080
 012  C46  H46   single    0.930  0.020  1.080
 012  C48  H48   single    0.970  0.020  1.090
 012  C48  H48A  single    0.970  0.020  1.090
 012  C48  H48B  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
 012  C30   C    N     114.71  3.000
 012  C30   C    O     120.88  3.000
 012  N     C    O     124.40  3.000
 012  HN    N    CA    116.67  3.000
 012  HN    N    C     118.29  3.000
 012  CA    N    C     123.32  3.000
 012  HA    CA   C1    107.33  3.000
 012  HA    CA   CB    108.60  3.000
 012  C1    CA   CB    113.77  3.000
 012  HA    CA   N     107.26  3.000
 012  C1    CA   N     109.38  3.000
 012  CB    CA   N     110.26  3.000
 012  HBA   CB   HB    106.85  3.000
 012  HBA   CB   CG    110.08  3.000
 012  HB    CB   CG    109.42  3.000
 012  HBA   CB   CA    108.81  3.000
 012  HB    CB   CA    109.95  3.000
 012  CG    CB   CA    111.61  3.000
 012  CD2   CG   CD1   118.44  3.000
 012  CD2   CG   CB    120.69  3.000
 012  CD1   CG   CB    120.76  3.000
 012  HD1   CD1  CE1   119.42  3.000
 012  HD1   CD1  CG    119.65  3.000
 012  CE1   CD1  CG    120.93  3.000
 012  HD2   CD2  CE2   119.57  3.000
 012  HD2   CD2  CG    119.52  3.000
 012  CE2   CD2  CG    120.91  3.000
 012  HE1   CE1  CZ    120.17  3.000
 012  HE1   CE1  CD1   119.78  3.000
 012  CZ    CE1  CD1   120.04  3.000
 012  HE2   CE2  CZ    120.01  3.000
 012  HE2   CE2  CD2   119.82  3.000
 012  CZ    CE2  CD2   120.17  3.000
 012  HZ    CZ   CE2   120.24  3.000
 012  HZ    CZ   CE1   120.26  3.000
 012  CE2   CZ   CE1   119.50  3.000
 012  H1    C1   C2    107.77  3.000
 012  H1    C1   OG    105.38  3.000
 012  C2    C1   OG    112.18  3.000
 012  H1    C1   CA    106.80  3.000
 012  C2    C1   CA    112.25  3.000
 012  OG    C1   CA    111.98  3.000
 012  HOG   OG   C1    109.21  3.000
 012  H2A   C2   H2    106.15  3.000
 012  H2A   C2   N2    112.39  3.000
 012  H2    C2   N2    108.54  3.000
 012  H2A   C2   C1    110.04  3.000
 012  H2    C2   C1    108.54  3.000
 012  N2    C2   C1    110.99  3.000
 012  HN2   N2   C20   108.54  3.000
 012  HN2   N2   C2    109.08  3.000
 012  C20   N2   C2    112.25  3.000
 012  H20A  C20  H20   106.15  3.000
 012  H20A  C20  C21   109.53  3.000
 012  H20   C20  C21   109.49  3.000
 012  H20A  C20  N2    112.68  3.000
 012  H20   C20  N2    107.88  3.000
 012  C21   C20  N2    110.95  3.000
 012  C26   C21  C22   119.93  3.000
 012  C26   C21  C20   119.82  3.000
 012  C22   C21  C20   120.25  3.000
 012  H22   C22  C23   120.70  3.000
 012  H22   C22  C21   120.37  3.000
 012  C23   C22  C21   118.93  3.000
 012  H23   C23  C24   118.69  3.000
 012  H23   C23  C22   119.79  3.000
 012  C24   C23  C22   121.52  3.000
 012  H24   C24  C25   120.84  3.000
 012  H24   C24  C23   118.63  3.000
 012  C25   C24  C23   120.53  3.000
 012  N27   C25  C26   121.20  3.000
 012  N27   C25  C24   121.59  3.000
 012  C26   C25  C24   117.21  3.000
 012  H26   C26  C25   120.17  3.000
 012  H26   C26  C21   117.96  3.000
 012  C25   C26  C21   121.87  3.000
 012  C29   N27  C28   118.31  3.000
 012  C29   N27  C25   119.41  3.000
 012  C28   N27  C25   119.27  3.000
 012  H28B  C28  H28A  107.07  3.000
 012  H28B  C28  H28   107.77  3.000
 012  H28A  C28  H28   107.91  3.000
 012  H28B  C28  N27   111.54  3.000
 012  H28A  C28  N27   109.30  3.000
 012  H28   C28  N27   113.02  3.000
 012  H29B  C29  H29A  107.91  3.000
 012  H29B  C29  H29   107.78  3.000
 012  H29A  C29  H29   107.11  3.000
 012  H29B  C29  N27   113.04  3.000
 012  H29A  C29  N27   109.29  3.000
 012  H29   C29  N27   111.49  3.000
 012  H30   C30  C35   110.87  3.000
 012  H30   C30  N31   111.55  3.000
 012  C35   C30  N31   101.20  3.000
 012  H30   C30  C     111.04  3.000
 012  C35   C30  C     111.11  3.000
 012  N31   C30  C     110.70  3.000
 012  HN31  N31  C32   117.62  3.000
 012  HN31  N31  C30   119.20  3.000
 012  C32   N31  C30   110.50  3.000
 012  N34   C32  O33   126.57  3.000
 012  N34   C32  N31   107.53  3.000
 012  O33   C32  N31   125.88  3.000
 012  C36   N34  C35   122.24  3.000
 012  C36   N34  C32   124.12  3.000
 012  C35   N34  C32   111.47  3.000
 012  H35A  C35  H35   107.83  3.000
 012  H35A  C35  N34   111.37  3.000
 012  H35   C35  N34   112.23  3.000
 012  H35A  C35  C30   110.86  3.000
 012  H35   C35  C30   112.68  3.000
 012  N34   C35  C30   101.87  3.000
 012  H36A  C36  H36   106.47  3.000
 012  H36A  C36  C41   109.43  3.000
 012  H36   C36  C41   109.46  3.000
 012  H36A  C36  N34   107.69  3.000
 012  H36   C36  N34   110.29  3.000
 012  C41   C36  N34   113.26  3.000
 012  C46   C41  C42   119.55  3.000
 012  C46   C41  C36   121.36  3.000
 012  C42   C41  C36   119.07  3.000
 012  H42   C42  C43   119.04  3.000
 012  H42   C42  C41   120.07  3.000
 012  C43   C42  C41   120.89  3.000
 012  O47   C43  C44   124.36  3.000
 012  O47   C43  C42   116.05  3.000
 012  C44   C43  C42   119.59  3.000
 012  H44   C44  C45   119.22  3.000
 012  H44   C44  C43   121.70  3.000
 012  C45   C44  C43   119.09  3.000
 012  H45   C45  C46   119.78  3.000
 012  H45   C45  C44   118.78  3.000
 012  C46   C45  C44   121.44  3.000
 012  H46   C46  C45   120.30  3.000
 012  H46   C46  C41   120.26  3.000
 012  C45   C46  C41   119.44  3.000
 012  C48   O47  C43   118.50  3.000
 012  H48B  C48  H48A  108.73  3.000
 012  H48B  C48  H48   108.70  3.000
 012  H48A  C48  H48   108.73  3.000
 012  H48B  C48  O47   106.54  3.000
 012  H48A  C48  O47   111.97  3.000
 012  H48   C48  O47   112.05  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
 012  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 012  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 012  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 012  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 012  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 012  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 012  CONST_07  C24   C23  C22  C21     0.00   0.0  0
 012  CONST_08  C24   C25  C26  C21     0.00   0.0  0
 012  CONST_09  C25   C26  C21  C22     0.00   0.0  0
 012  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 012  CONST_11  C26   C21  C22  C23     0.00   0.0  0
 012  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 012  CONST_13  C44   C43  C42  C41     0.00   0.0  0
 012  CONST_14  C44   C45  C46  C41     0.00   0.0  0
 012  CONST_15  C45   C46  C41  C42     0.00   0.0  0
 012  CONST_16  C45   C44  C43  C42     0.00   0.0  0
 012  CONST_17  C46   C41  C42  C43     0.00   0.0  0
 012  CONST_18  C46   C45  C44  C43     0.00   0.0  0
 012  CONST_21  C35   N34  C32  N31     0.00   0.0  0
 012  CONST_22  CE1   CD1  CG   CB    180.00   0.0  0
 012  CONST_23  CE2   CD2  CG   CB    180.00   0.0  0
 012  CONST_24  C23   C22  C21  C20   180.00   0.0  0
 012  CONST_25  C25   C26  C21  C20   180.00   0.0  0
 012  CONST_26  N27   C25  C26  C21   180.00   0.0  0
 012  CONST_27  N27   C25  C24  C23   180.00   0.0  0
 012  CONST_28  C43   C42  C41  C36   180.00   0.0  0
 012  CONST_29  C45   C46  C41  C36   180.00   0.0  0
 012  CONST_30  O47   C43  C42  C41   180.00   0.0  0
 012  CONST_31  O47   C43  C44  C45   180.00   0.0  0
 012  CONST_32  O33   C32  N31  C30   180.00   0.0  0
 012  CONST_33  C36   N34  C35  C30   180.00   0.0  0
 012  CONST_34  C36   N34  C32  N31   180.00   0.0  0
 012  CONST_35  C35   N34  C32  O33   180.00   0.0  0
 012  CONST_36  HE1   CE1  CD1  CG    180.00   0.0  0
 012  CONST_37  HE2   CE2  CD2  CG    180.00   0.0  0
 012  CONST_38  HD2   CD2  CG   CD1   180.00   0.0  0
 012  CONST_39  HZ    CZ   CE1  CD1   180.00   0.0  0
 012  CONST_40  HD1   CD1  CG   CD2   180.00   0.0  0
 012  CONST_41  HZ    CZ   CE2  CD2   180.00   0.0  0
 012  CONST_42  HE2   CE2  CZ   CE1   180.00   0.0  0
 012  CONST_43  HE1   CE1  CZ   CE2   180.00   0.0  0
 012  CONST_44  HD1   CD1  CE1  CZ    180.00   0.0  0
 012  CONST_45  HD2   CD2  CE2  CZ    180.00   0.0  0
 012  CONST_46  H23   C23  C22  C21   180.00   0.0  0
 012  CONST_47  H26   C26  C21  C22   180.00   0.0  0
 012  CONST_48  H24   C24  C23  C22   180.00   0.0  0
 012  CONST_49  H22   C22  C23  C24   180.00   0.0  0
 012  CONST_50  H26   C26  C25  C24   180.00   0.0  0
 012  CONST_51  H23   C23  C24  C25   180.00   0.0  0
 012  CONST_52  H22   C22  C21  C26   180.00   0.0  0
 012  CONST_53  H24   C24  C25  C26   180.00   0.0  0
 012  CONST_54  H45   C45  C46  C41   180.00   0.0  0
 012  CONST_55  H46   C46  C41  C42   180.00   0.0  0
 012  CONST_56  H44   C44  C43  C42   180.00   0.0  0
 012  CONST_57  H45   C45  C44  C43   180.00   0.0  0
 012  CONST_58  H42   C42  C43  C44   180.00   0.0  0
 012  CONST_59  H46   C46  C45  C44   180.00   0.0  0
 012  CONST_60  H42   C42  C41  C46   180.00   0.0  0
 012  CONST_61  H44   C44  C45  C46   180.00   0.0  0
 012  CONST_63  C28   N27  C25  C24     0.00   0.0  0
 012  CONST_64  C29   N27  C25  C24   180.00   0.0  0
 012  CONST_65  C28   N27  C25  C26   180.00   0.0  0
 012  CONST_66  C29   N27  C25  C26     0.00   0.0  0
 012  CONST_67  C36   N34  C32  O33     0.00   0.0  0
 012  CONST_69  C30   C    N    CA    180.00   0.0  0
 012  CONST_70  HN    N    C    C30     0.00   0.0  0
 012  CONST_71  CA    N    C    O       0.00   0.0  0
 012  CONST_72  HN    N    C    O     180.00   0.0  0
 012  Var_01    C41   C36  N34  C32   126.90  30.0  3
 012  Var_02    C42   C41  C36  N34   151.14  30.0  2
 012  Var_03    C46   C41  C36  N34   -30.59  30.0  2
 012  Var_04    C41   C36  N34  C35   -71.28  30.0  3
 012  Var_05    H35   C35  N34  C32  -139.37  30.0  1
 012  Var_06    H35A  C35  N34  C32    99.63  30.0  1
 012  Var_07    CD1   CG   CB   CA     92.08  30.0  2
 012  Var_08    CD2   CG   CB   CA    -84.12  30.0  2
 012  Var_09    C22   C21  C20  N2     63.27  30.0  2
 012  Var_10    C26   C21  C20  N2   -116.18  30.0  2
 012  Var_11    C48   O47  C43  C42  -178.56  30.0  2
 012  Var_12    C48   O47  C43  C44     1.09  30.0  2
 012  Var_13    HB    CB   CG   CD1   -29.84  30.0  2
 012  Var_14    HBA   CB   CG   CD1  -146.98  30.0  2
 012  Var_15    HB    CB   CG   CD2   153.96  30.0  2
 012  Var_16    HBA   CB   CG   CD2    36.82  30.0  2
 012  Var_17    H20   C20  C21  C22   -55.69  30.0  1
 012  Var_18    H20A  C20  C21  C22  -171.71  30.0  1
 012  Var_19    H20   C20  C21  C26   124.86  30.0  1
 012  Var_20    H20A  C20  C21  C26     8.84  30.0  1
 012  Var_21    H36   C36  N34  C32  -110.04  30.0  3
 012  Var_22    H36A  C36  N34  C32     5.76  30.0  3
 012  Var_23    H36   C36  N34  C35    51.78  30.0  3
 012  Var_24    H36A  C36  N34  C35   167.58  30.0  3
 012  Var_25    H35   C35  N34  C36    56.75  30.0  1
 012  Var_26    H35A  C35  N34  C36   -64.26  30.0  1
 012  Var_27    H36   C36  C41  C42    27.62  30.0  3
 012  Var_28    H36A  C36  C41  C42   -88.71  30.0  3
 012  Var_29    H36   C36  C41  C46  -154.11  30.0  3
 012  Var_30    H36A  C36  C41  C46    89.56  30.0  3
 012  Var_31    C21   C20  N2   C2    178.34  30.0  3
 012  Var_32    HN2   N2   C20  C21    57.69  30.0  2
 012  Var_33    H28   C28  N27  C25    61.31  30.0  3
 012  Var_34    H28A  C28  N27  C25  -178.50  30.0  3
 012  Var_35    H28B  C28  N27  C25   -60.30  30.0  3
 012  Var_36    H29   C29  N27  C25    60.52  30.0  3
 012  Var_37    H29A  C29  N27  C25   178.73  30.0  3
 012  Var_38    H29B  C29  N27  C25   -61.09  30.0  3
 012  Var_39    H48   C48  O47  C43   -61.89  30.0  3
 012  Var_40    H48A  C48  O47  C43    60.59  30.0  3
 012  Var_41    H48B  C48  O47  C43   179.34  30.0  3
 012  Var_42    C20   N2   C2   C1   -178.63  30.0  3
 012  Var_43    HN2   N2   C2   C1    -58.30  30.0  3
 012  Var_44    H20   C20  N2   C2    -61.74  30.0  3
 012  Var_45    H20A  C20  N2   C2     55.11  30.0  3
 012  Var_46    H2    C2   N2   C20    62.17  30.0  3
 012  Var_47    H2A   C2   N2   C20   -54.93  30.0  3
 012  Var_48    H29   C29  N27  C28  -139.25  30.0  3
 012  Var_49    H29A  C29  N27  C28   -21.04  30.0  3
 012  Var_50    H29B  C29  N27  C28    99.15  30.0  3
 012  Var_51    H28   C28  N27  C29   -98.95  30.0  3
 012  Var_52    H28A  C28  N27  C29    21.24  30.0  3
 012  Var_53    H28B  C28  N27  C29   139.43  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
 012  chir_01  CA   N    CB   C1  negativ
 012  chir_02  C1   OG   CA   C2  negativ
 012  chir_03  C30  N31  C35  C   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
 012  plan-1  CB    0.020
 012  plan-1  CG    0.020
 012  plan-1  CD1   0.020
 012  plan-1  CD2   0.020
 012  plan-1  CE1   0.020
 012  plan-1  CE2   0.020
 012  plan-1  CZ    0.020
 012  plan-1  HD1   0.020
 012  plan-1  HD2   0.020
 012  plan-1  HE1   0.020
 012  plan-1  HE2   0.020
 012  plan-1  HZ    0.020
 012  plan-2  C20   0.020
 012  plan-2  C21   0.020
 012  plan-2  C22   0.020
 012  plan-2  C23   0.020
 012  plan-2  C24   0.020
 012  plan-2  C25   0.020
 012  plan-2  C26   0.020
 012  plan-2  N27   0.020
 012  plan-2  H22   0.020
 012  plan-2  H23   0.020
 012  plan-2  H24   0.020
 012  plan-2  H26   0.020
 012  plan-3  C36   0.020
 012  plan-3  C41   0.020
 012  plan-3  C42   0.020
 012  plan-3  C43   0.020
 012  plan-3  C44   0.020
 012  plan-3  C45   0.020
 012  plan-3  C46   0.020
 012  plan-3  O47   0.020
 012  plan-3  H42   0.020
 012  plan-3  H44   0.020
 012  plan-3  H45   0.020
 012  plan-3  H46   0.020
 012  plan-4  C25   0.020
 012  plan-4  N27   0.020
 012  plan-4  C28   0.020
 012  plan-4  C29   0.020
 012  plan-5  C     0.020
 012  plan-5  O     0.020
 012  plan-5  N     0.020
 012  plan-5  CA    0.020
 012  plan-5  C30   0.020
 012  plan-5  HN    0.020
 012  plan-6  C30   0.020
 012  plan-6  N31   0.020
 012  plan-6  C32   0.020
 012  plan-6  O33   0.020
 012  plan-6  N34   0.020
 012  plan-6  C35   0.020
 012  plan-6  C36   0.020
 012  plan-6  HN31  0.020

