# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 21:06:36 2020
#   Inital geometry file: a 183 line input string
#   Ligand name: 4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C
#
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
 44Z  44Z  4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one  ligand  74  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_44Z
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
 44Z  N     N   N     0  -0.412   0.6806  -1.7135  -1.1347
 44Z  C1    C   C     0   0.522   0.4212   4.0341  -3.2771
 44Z  O1    O   O     0  -0.501   0.2018   4.0887  -4.4795
 44Z  N1    N   NH1   0  -0.620   1.1252   4.9584  -2.6156
 44Z  C2    C   CH2   0  -0.255   1.3803   4.9783  -1.1877
 44Z  C3    C   CH2   0  -0.349   0.3494   4.1295  -0.4799
 44Z  N2    N   NT    0  -0.472   0.2865   2.8258  -1.1039
 44Z  C4    C   CH2   0  -0.429  -0.1348   2.8587  -2.4852
 44Z  C5    C   C     0   0.711   0.8834   1.7623  -0.5100
 44Z  O5    O   O     0  -0.458   1.6301   1.8573   0.4434
 44Z  N3    N   NR5   0  -0.581   0.5299   0.5285  -1.0651
 44Z  C6    C   CR5   0   0.478   1.2903  -0.6253  -0.9110
 44Z  C7    C   CR15  0  -0.180  -0.7036  -1.4214  -1.4472
 44Z  C8    C   CR15  0  -0.194  -0.8699   0.1348  -1.2699
 44Z  CG1   C   CR6   0   0.178  -1.7502   0.5742  -0.1336
 44Z  CD1   C   CR16  0  -0.292  -1.3773   0.3749   1.1930
 44Z  CE1   C   CR16  0  -0.200  -2.2166   0.7488   2.2285
 44Z  CZ1   C   CR6   0  -0.055  -3.4422   1.3266   1.9320
 44Z  CL    CL  CL    0  -0.134  -4.4989   1.7929   3.2264
 44Z  CE2   C   CR16  0  -0.197  -3.8344   1.5401   0.6218
 44Z  CD2   C   CR16  0  -0.324  -2.9789   1.1613  -0.4026
 44Z  CG2   C   CR6   0   0.121  -1.6651  -2.2424  -0.6271
 44Z  CD3   C   CR16  0  -0.327  -1.2652  -2.8606   0.5541
 44Z  CE3   C   CR16  0  -0.227  -2.1926  -3.5675   1.3004
 44Z  CZ2   C   CR16  0  -0.394  -3.5176  -3.6724   0.8949
 44Z  CE4   C   CR6   0   0.401  -3.9165  -3.0537  -0.2877
 44Z  O4    O   O2    0  -0.475  -5.1722  -3.0878  -0.7771
 44Z  CD4   C   CR16  0  -0.381  -2.9817  -2.3495  -1.0454
 44Z  CG3   C   CR6   0  -0.124   2.7255  -0.5599  -0.5828
 44Z  CD5   C   CR16  0  -0.246   3.6583  -0.1874  -1.5292
 44Z  CE5   C   CR16  0  -0.412   5.0189  -0.1564  -1.2425
 44Z  CZ3   C   CR6   0   0.405   5.4364  -0.5081   0.0359
 44Z  CE6   C   CR16  0  -0.489   4.5043  -0.8786   1.0113
 44Z  CD6   C   CR6   0   0.448   3.1515  -0.8981   0.7106
 44Z  O6    O   O2    0  -0.473   2.1754  -1.2004   1.5764
 44Z  C9    C   CH1   0  -0.003   2.4634  -1.5933   2.9204
 44Z  CM2   C   CH3   0  -0.669   1.2069  -1.3170   3.7221
 44Z  CM3   C   CH3   0  -0.679   2.8655  -3.0570   2.9766
 44Z  O3    O   O2    0  -0.470   6.7203  -0.5253   0.4354
 44Z  CM1   C   CH3   0  -0.437   7.7219  -0.1539  -0.4911
 44Z  CM4   C   CH3   0  -0.435  -6.1564  -3.8028  -0.0588
 44Z  H21   H   HCH2  0   0.248   2.3863   4.6102  -0.9697
 44Z  H22   H   HCH2  0   0.263   1.3212   6.0086  -0.8372
 44Z  H32   H   HCH2  0   0.283   0.5969   4.0312   0.5730
 44Z  H31   H   HCH2  0   0.269  -0.6380   4.5945  -0.5491
 44Z  H42   H   HCH2  0   0.283  -1.2265   2.8947  -2.5713
 44Z  H41   H   HCH2  0   0.302   0.2037   1.9635  -3.0051
 44Z  H7    H   HCR5  0   0.279  -0.8750  -1.6552  -2.5026
 44Z  H8    H   HCR5  0   0.282  -1.2687   0.5443  -2.1980
 44Z  HD1   H   HCR6  0   0.277  -0.4251  -0.0789   1.4378
 44Z  HE1   H   HCR6  0   0.274  -1.9197   0.5876   3.2561
 44Z  HE2   H   HCR6  0   0.277  -4.7884   1.9969   0.3963
 44Z  HD2   H   HCR6  0   0.261  -3.2825   1.3295  -1.4292
 44Z  HD3   H   HCR6  0   0.248  -0.2387  -2.7786   0.8861
 44Z  HE3   H   HCR6  0   0.252  -1.8875  -4.0504   2.2203
 44Z  HZ2   H   HCR6  0   0.275  -4.2134  -4.2350   1.5021
 44Z  HD4   H   HCR6  0   0.249  -3.3006  -1.8741  -1.9666
 44Z  HD5   H   HCR6  0   0.261   3.3266   0.0847  -2.5237
 44Z  HE5   H   HCR6  0   0.276   5.7165   0.1299  -2.0164
 44Z  HE6   H   HCR6  0   0.282   4.8742  -1.1401   1.9938
 44Z  H9    H   HCH1  0   0.234   3.2707  -0.9692   3.3186
 44Z  HM23  H   HCH3  0   0.242   1.3658  -1.5926   4.7643
 44Z  HM21  H   HCH3  0   0.241   0.9419  -0.2595   3.6910
 44Z  HM22  H   HCH3  0   0.226   0.3616  -1.8979   3.3471
 44Z  HM33  H   HCH3  0   0.231   2.0514  -3.6943   2.6264
 44Z  HM32  H   HCH3  0   0.243   3.7474  -3.2705   2.3718
 44Z  HM31  H   HCH3  0   0.239   3.0952  -3.3376   4.0046
 44Z  HM12  H   HCH3  0   0.229   7.7350  -0.8122  -1.3635
 44Z  HM13  H   HCH3  0   0.229   7.6016   0.8780  -0.8305
 44Z  HM11  H   HCH3  0   0.260   8.6720  -0.2425   0.0297
 44Z  HM43  H   HCH3  0   0.258  -7.0818  -3.7070  -0.6217
 44Z  HM42  H   HCH3  0   0.227  -5.9084  -4.8639   0.0295
 44Z  HM41  H   HCH3  0   0.227  -6.3111  -3.3939   0.9434
 44Z  H1    H   HNH1  0   0.405   1.5210   5.7033  -3.1706

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
 44Z  CM1  O3    single    1.414  0.020  1.414
 44Z  O3   CZ3   single    1.345  0.020  1.345
 44Z  CZ3  CE5   aromatic  1.390  0.020  1.390
 44Z  CZ3  CE6   aromatic  1.399  0.020  1.399
 44Z  CE5  CD5   aromatic  1.391  0.020  1.391
 44Z  CE6  CD6   aromatic  1.386  0.020  1.386
 44Z  C9   CM2   single    1.516  0.020  1.516
 44Z  C9   CM3   single    1.519  0.020  1.519
 44Z  C9   O6    single    1.430  0.020  1.430
 44Z  CD6  O6    single    1.339  0.020  1.339
 44Z  CD6  CG3   aromatic  1.403  0.020  1.403
 44Z  CD5  CG3   aromatic  1.380  0.020  1.380
 44Z  CG3  C6    single    1.474  0.020  1.474
 44Z  C6   N     double    1.267  0.020  1.267
 44Z  C6   N3    single    1.390  0.020  1.390
 44Z  N    C7    single    1.449  0.020  1.449
 44Z  O1   C1    double    1.223  0.020  1.223
 44Z  C3   N2    single    1.447  0.020  1.447
 44Z  C3   C2    single    1.511  0.020  1.511
 44Z  C1   C4    single    1.522  0.020  1.522
 44Z  C1   N1    single    1.337  0.020  1.337
 44Z  C4   N2    single    1.445  0.020  1.445
 44Z  CE1  CD1   aromatic  1.384  0.020  1.384
 44Z  CE1  CZ1   aromatic  1.387  0.020  1.387
 44Z  CD1  CG1   aromatic  1.392  0.020  1.392
 44Z  N2   C5    single    1.356  0.020  1.356
 44Z  N1   C2    single    1.451  0.020  1.451
 44Z  CD3  CE3   aromatic  1.384  0.020  1.384
 44Z  CD3  CG2   aromatic  1.392  0.020  1.392
 44Z  N3   C5    single    1.398  0.020  1.398
 44Z  N3   C8    single    1.468  0.020  1.468
 44Z  C5   O5    double    1.215  0.020  1.215
 44Z  CE3  CZ2   aromatic  1.390  0.020  1.390
 44Z  C7   CG2   single    1.507  0.020  1.507
 44Z  C7   C8    single    1.575  0.020  1.575
 44Z  CG2  CD4   aromatic  1.386  0.020  1.386
 44Z  CL   CZ1   single    1.735  0.020  1.735
 44Z  CZ1  CE2   aromatic  1.384  0.020  1.384
 44Z  CG1  C8    single    1.503  0.020  1.503
 44Z  CG1  CD2   aromatic  1.388  0.020  1.388
 44Z  CZ2  CE4   aromatic  1.393  0.020  1.393
 44Z  CD4  CE4   aromatic  1.394  0.020  1.394
 44Z  CE2  CD2   aromatic  1.387  0.020  1.387
 44Z  CE4  O4    single    1.348  0.020  1.348
 44Z  O4   CM4   single    1.413  0.020  1.413
 44Z  N1   H1    single    0.860  0.020  1.020
 44Z  C2   H21   single    0.970  0.020  1.090
 44Z  C2   H22   single    0.970  0.020  1.090
 44Z  C3   H32   single    0.970  0.020  1.090
 44Z  C3   H31   single    0.970  0.020  1.090
 44Z  C4   H42   single    0.970  0.020  1.090
 44Z  C4   H41   single    0.970  0.020  1.090
 44Z  C7   H7    single    0.970  0.020  1.090
 44Z  C8   H8    single    0.970  0.020  1.090
 44Z  CD1  HD1   single    0.930  0.020  1.080
 44Z  CE1  HE1   single    0.930  0.020  1.080
 44Z  CE2  HE2   single    0.930  0.020  1.080
 44Z  CD2  HD2   single    0.930  0.020  1.080
 44Z  CD3  HD3   single    0.930  0.020  1.080
 44Z  CE3  HE3   single    0.930  0.020  1.080
 44Z  CZ2  HZ2   single    0.930  0.020  1.080
 44Z  CD4  HD4   single    0.930  0.020  1.080
 44Z  CD5  HD5   single    0.930  0.020  1.080
 44Z  CE5  HE5   single    0.930  0.020  1.080
 44Z  CE6  HE6   single    0.930  0.020  1.080
 44Z  C9   H9    single    0.970  0.020  1.090
 44Z  CM2  HM23  single    0.970  0.020  1.090
 44Z  CM2  HM21  single    0.970  0.020  1.090
 44Z  CM2  HM22  single    0.970  0.020  1.090
 44Z  CM3  HM33  single    0.970  0.020  1.090
 44Z  CM3  HM32  single    0.970  0.020  1.090
 44Z  CM3  HM31  single    0.970  0.020  1.090
 44Z  CM1  HM12  single    0.970  0.020  1.090
 44Z  CM1  HM13  single    0.970  0.020  1.090
 44Z  CM1  HM11  single    0.970  0.020  1.090
 44Z  CM4  HM43  single    0.970  0.020  1.090
 44Z  CM4  HM42  single    0.970  0.020  1.090
 44Z  CM4  HM41  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
 44Z  C7    N    C6    108.94  3.000
 44Z  C4    C1   N1    117.95  3.000
 44Z  N1    C1   O1    123.36  3.000
 44Z  C4    C1   O1    118.69  3.000
 44Z  H1    N1   C2    117.52  3.000
 44Z  H1    N1   C1    116.39  3.000
 44Z  C2    N1   C1    126.10  3.000
 44Z  H22   C2   H21   107.70  3.000
 44Z  H22   C2   C3    110.08  3.000
 44Z  H21   C2   C3    110.19  3.000
 44Z  H22   C2   N1    108.66  3.000
 44Z  H21   C2   N1    110.71  3.000
 44Z  C3    C2   N1    109.47  3.000
 44Z  H31   C3   H32   107.80  3.000
 44Z  H31   C3   N2    108.46  3.000
 44Z  H32   C3   N2    110.27  3.000
 44Z  H31   C3   C2    110.33  3.000
 44Z  H32   C3   C2    110.45  3.000
 44Z  N2    C3   C2    109.49  3.000
 44Z  C5    N2   C4    124.39  3.000
 44Z  C5    N2   C3    119.91  3.000
 44Z  C4    N2   C3    113.87  3.000
 44Z  H41   C4   H42   107.41  3.000
 44Z  H41   C4   N2    110.31  3.000
 44Z  H42   C4   N2    111.49  3.000
 44Z  H41   C4   C1    105.83  3.000
 44Z  H42   C4   C1    107.32  3.000
 44Z  N2    C4   C1    114.11  3.000
 44Z  N3    C5   O5    122.41  3.000
 44Z  O5    C5   N2    123.56  3.000
 44Z  N3    C5   N2    114.00  3.000
 44Z  C8    N3   C6    108.32  3.000
 44Z  C8    N3   C5    122.20  3.000
 44Z  C6    N3   C5    123.37  3.000
 44Z  CG3   C6   N3    121.36  3.000
 44Z  N3    C6   N     115.46  3.000
 44Z  CG3   C6   N     123.09  3.000
 44Z  H7    C7   CG2   107.96  3.000
 44Z  H7    C7   C8    107.64  3.000
 44Z  CG2   C7   C8    114.18  3.000
 44Z  H7    C7   N     108.33  3.000
 44Z  C8    C7   N     106.01  3.000
 44Z  CG2   C7   N     112.48  3.000
 44Z  H8    C8   CG1   108.64  3.000
 44Z  H8    C8   C7    108.30  3.000
 44Z  CG1   C8   C7    115.83  3.000
 44Z  H8    C8   N3    111.52  3.000
 44Z  CG1   C8   N3    111.99  3.000
 44Z  C7    C8   N3    100.36  3.000
 44Z  CD2   CG1  CD1   118.83  3.000
 44Z  CD2   CG1  C8    119.71  3.000
 44Z  CD1   CG1  C8    121.44  3.000
 44Z  HD1   CD1  CE1   118.51  3.000
 44Z  HD1   CD1  CG1   120.72  3.000
 44Z  CE1   CD1  CG1   120.77  3.000
 44Z  HE1   CE1  CZ1   120.51  3.000
 44Z  HE1   CE1  CD1   120.26  3.000
 44Z  CZ1   CE1  CD1   119.23  3.000
 44Z  CE2   CZ1  CL    119.49  3.000
 44Z  CE2   CZ1  CE1   121.13  3.000
 44Z  CL    CZ1  CE1   119.38  3.000
 44Z  HE2   CE2  CD2   120.35  3.000
 44Z  HE2   CE2  CZ1   120.83  3.000
 44Z  CD2   CE2  CZ1   118.82  3.000
 44Z  HD2   CD2  CE2   118.97  3.000
 44Z  HD2   CD2  CG1   119.81  3.000
 44Z  CE2   CD2  CG1   121.22  3.000
 44Z  CD4   CG2  CD3   119.66  3.000
 44Z  CD4   CG2  C7    118.95  3.000
 44Z  CD3   CG2  C7    121.36  3.000
 44Z  HD3   CD3  CE3   120.58  3.000
 44Z  HD3   CD3  CG2   119.96  3.000
 44Z  CE3   CD3  CG2   119.46  3.000
 44Z  HE3   CE3  CZ2   118.87  3.000
 44Z  HE3   CE3  CD3   119.80  3.000
 44Z  CZ2   CE3  CD3   121.33  3.000
 44Z  HZ2   CZ2  CE4   121.57  3.000
 44Z  HZ2   CZ2  CE3   119.27  3.000
 44Z  CE4   CZ2  CE3   119.16  3.000
 44Z  CD4   CE4  O4    116.10  3.000
 44Z  O4    CE4  CZ2   124.31  3.000
 44Z  CD4   CE4  CZ2   119.59  3.000
 44Z  CM4   O4   CE4   118.50  3.000
 44Z  HD4   CD4  CE4   119.07  3.000
 44Z  HD4   CD4  CG2   120.13  3.000
 44Z  CE4   CD4  CG2   120.80  3.000
 44Z  CD6   CG3  CD5   119.47  3.000
 44Z  CD5   CG3  C6    121.17  3.000
 44Z  CD6   CG3  C6    119.35  3.000
 44Z  HD5   CD5  CE5   118.90  3.000
 44Z  HD5   CD5  CG3   119.37  3.000
 44Z  CE5   CD5  CG3   121.73  3.000
 44Z  HE5   CE5  CZ3   122.13  3.000
 44Z  HE5   CE5  CD5   119.33  3.000
 44Z  CZ3   CE5  CD5   118.54  3.000
 44Z  O3    CZ3  CE6   115.19  3.000
 44Z  CE6   CZ3  CE5   120.53  3.000
 44Z  O3    CZ3  CE5   124.28  3.000
 44Z  HE6   CE6  CD6   121.83  3.000
 44Z  HE6   CE6  CZ3   117.99  3.000
 44Z  CD6   CE6  CZ3   120.19  3.000
 44Z  O6    CD6  CE6   125.05  3.000
 44Z  O6    CD6  CG3   115.41  3.000
 44Z  CE6   CD6  CG3   119.53  3.000
 44Z  C9    O6   CD6   121.53  3.000
 44Z  H9    C9   CM3   109.91  3.000
 44Z  H9    C9   CM2   108.35  3.000
 44Z  CM3   C9   CM2   112.06  3.000
 44Z  H9    C9   O6    109.49  3.000
 44Z  CM3   C9   O6    110.67  3.000
 44Z  CM2   C9   O6    106.27  3.000
 44Z  HM22  CM2  HM21  108.54  3.000
 44Z  HM22  CM2  HM23  107.86  3.000
 44Z  HM21  CM2  HM23  107.94  3.000
 44Z  HM22  CM2  C9    111.28  3.000
 44Z  HM21  CM2  C9    111.29  3.000
 44Z  HM23  CM2  C9    109.81  3.000
 44Z  HM31  CM3  HM32  107.59  3.000
 44Z  HM31  CM3  HM33  108.03  3.000
 44Z  HM32  CM3  HM33  108.12  3.000
 44Z  HM31  CM3  C9    109.80  3.000
 44Z  HM32  CM3  C9    112.47  3.000
 44Z  HM33  CM3  C9    110.69  3.000
 44Z  CM1   O3   CZ3   118.57  3.000
 44Z  HM11  CM1  HM13  108.78  3.000
 44Z  HM11  CM1  HM12  108.84  3.000
 44Z  HM13  CM1  HM12  108.79  3.000
 44Z  HM11  CM1  O3    106.48  3.000
 44Z  HM13  CM1  O3    111.93  3.000
 44Z  HM12  CM1  O3    111.92  3.000
 44Z  HM41  CM4  HM42  108.72  3.000
 44Z  HM41  CM4  HM43  108.73  3.000
 44Z  HM42  CM4  HM43  108.68  3.000
 44Z  HM41  CM4  O4    112.05  3.000
 44Z  HM42  CM4  O4    111.98  3.000
 44Z  HM43  CM4  O4    106.57  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
 44Z  CONST_01  CZ1   CE1  CD1  CG1     0.00   0.0  0
 44Z  CONST_02  CZ1   CE2  CD2  CG1     0.00   0.0  0
 44Z  CONST_03  CE2   CZ1  CE1  CD1     0.00   0.0  0
 44Z  CONST_04  CE2   CD2  CG1  CD1     0.00   0.0  0
 44Z  CONST_05  CD2   CG1  CD1  CE1     0.00   0.0  0
 44Z  CONST_06  CD2   CE2  CZ1  CE1     0.00   0.0  0
 44Z  CONST_07  CZ2   CE3  CD3  CG2     0.00   0.0  0
 44Z  CONST_08  CZ2   CE4  CD4  CG2     0.00   0.0  0
 44Z  CONST_09  CE4   CZ2  CE3  CD3     0.00   0.0  0
 44Z  CONST_10  CE4   CD4  CG2  CD3     0.00   0.0  0
 44Z  CONST_11  CD4   CG2  CD3  CE3     0.00   0.0  0
 44Z  CONST_12  CD4   CE4  CZ2  CE3     0.00   0.0  0
 44Z  CONST_13  CZ3   CE6  CD6  CG3     0.00   0.0  0
 44Z  CONST_14  CZ3   CE5  CD5  CG3     0.00   0.0  0
 44Z  CONST_15  CE6   CZ3  CE5  CD5     0.00   0.0  0
 44Z  CONST_16  CE6   CD6  CG3  CD5     0.00   0.0  0
 44Z  CONST_17  CD6   CE6  CZ3  CE5     0.00   0.0  0
 44Z  CONST_18  CD6   CG3  CD5  CE5     0.00   0.0  0
 44Z  CONST_19  CE6   CD6  CG3  C6    180.00   0.0  0
 44Z  CONST_20  CE5   CD5  CG3  C6    180.00   0.0  0
 44Z  CONST_21  CE3   CD3  CG2  C7    180.00   0.0  0
 44Z  CONST_22  CE4   CD4  CG2  C7    180.00   0.0  0
 44Z  CONST_23  CE1   CD1  CG1  C8    180.00   0.0  0
 44Z  CONST_24  CE2   CD2  CG1  C8    180.00   0.0  0
 44Z  CONST_25  C8    N3   C6   N       0.00   0.0  0
 44Z  CONST_26  C4    C1   N1   C2      0.00   0.0  0
 44Z  CONST_27  C7    N    C6   N3      0.00   0.0  0
 44Z  CONST_28  CG3   C6   N    C7    180.00   0.0  0
 44Z  CONST_29  CG3   C6   N3   C8    180.00   0.0  0
 44Z  CONST_30  O6    CD6  CG3  C6      0.00   0.0  0
 44Z  CONST_31  CL    CZ1  CE1  CD1   180.00   0.0  0
 44Z  CONST_32  CD2   CE2  CZ1  CL    180.00   0.0  0
 44Z  CONST_33  O4    CE4  CD4  CG2   180.00   0.0  0
 44Z  CONST_34  O4    CE4  CZ2  CE3   180.00   0.0  0
 44Z  CONST_35  O3    CZ3  CE5  CD5   180.00   0.0  0
 44Z  CONST_36  O6    CD6  CG3  CD5   180.00   0.0  0
 44Z  CONST_37  O6    CD6  CE6  CZ3   180.00   0.0  0
 44Z  CONST_38  O3    CZ3  CE6  CD6   180.00   0.0  0
 44Z  CONST_40  C2    N1   C1   O1    180.00   0.0  0
 44Z  CONST_41  N3    C5   N2   C3    180.00   0.0  0
 44Z  CONST_46  HD5   CD5  CG3  C6      0.00   0.0  0
 44Z  CONST_47  HD3   CD3  CG2  C7      0.00   0.0  0
 44Z  CONST_48  HD4   CD4  CG2  C7      0.00   0.0  0
 44Z  CONST_49  HD1   CD1  CG1  C8      0.00   0.0  0
 44Z  CONST_50  HD2   CD2  CG1  C8      0.00   0.0  0
 44Z  CONST_51  HE1   CE1  CD1  CG1   180.00   0.0  0
 44Z  CONST_52  HE2   CE2  CD2  CG1   180.00   0.0  0
 44Z  CONST_53  HE3   CE3  CD3  CG2   180.00   0.0  0
 44Z  CONST_54  HZ2   CZ2  CE3  CD3   180.00   0.0  0
 44Z  CONST_55  HE6   CE6  CD6  CG3   180.00   0.0  0
 44Z  CONST_56  HE5   CE5  CD5  CG3   180.00   0.0  0
 44Z  CONST_57  H1    N1   C1   C4    180.00   0.0  0
 44Z  CONST_58  O5    C5   N2   C3      0.00   0.0  0
 44Z  Var_01    CD6   CG3  C6   N     -76.87  30.0  2
 44Z  Var_02    C3    N2   C4   C1     38.58  30.0  1
 44Z  Var_03    C3    C2   N1   C1    -20.83  30.0  1
 44Z  Var_04    N2    C4   C1   N1     -5.64  30.0  1
 44Z  Var_05    N2    C3   C2   N1     51.29  30.0  1
 44Z  Var_06    C4    N2   C3   C2    -62.60  30.0  1
 44Z  Var_07    CM2   C9   O6   CD6   157.94  30.0  2
 44Z  Var_08    HM43  CM4  O4   CE4  -179.75  30.0  3
 44Z  Var_09    HM12  CM1  O3   CZ3   -60.89  30.0  3
 44Z  Var_10    HM23  CM2  C9   O6   -179.69  30.0  3
 44Z  Var_11    HM33  CM3  C9   O6    -61.62  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
 44Z  chir_01  C7  N   CG2  C8   negativ
 44Z  chir_02  C8  N3  C7   CG1  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
 44Z  plan-1  C8   0.020
 44Z  plan-1  CG1  0.020
 44Z  plan-1  CD1  0.020
 44Z  plan-1  CE1  0.020
 44Z  plan-1  CZ1  0.020
 44Z  plan-1  CL   0.020
 44Z  plan-1  CE2  0.020
 44Z  plan-1  CD2  0.020
 44Z  plan-1  HD1  0.020
 44Z  plan-1  HE1  0.020
 44Z  plan-1  HE2  0.020
 44Z  plan-1  HD2  0.020
 44Z  plan-2  C7   0.020
 44Z  plan-2  CG2  0.020
 44Z  plan-2  CD3  0.020
 44Z  plan-2  CE3  0.020
 44Z  plan-2  CZ2  0.020
 44Z  plan-2  CE4  0.020
 44Z  plan-2  O4   0.020
 44Z  plan-2  CD4  0.020
 44Z  plan-2  HD3  0.020
 44Z  plan-2  HE3  0.020
 44Z  plan-2  HZ2  0.020
 44Z  plan-2  HD4  0.020
 44Z  plan-3  C6   0.020
 44Z  plan-3  CG3  0.020
 44Z  plan-3  CD5  0.020
 44Z  plan-3  CE5  0.020
 44Z  plan-3  CZ3  0.020
 44Z  plan-3  CE6  0.020
 44Z  plan-3  CD6  0.020
 44Z  plan-3  O6   0.020
 44Z  plan-3  O3   0.020
 44Z  plan-3  HD5  0.020
 44Z  plan-3  HE5  0.020
 44Z  plan-3  HE6  0.020
 44Z  plan-4  N    0.020
 44Z  plan-4  C3   0.020
 44Z  plan-4  N2   0.020
 44Z  plan-4  C4   0.020
 44Z  plan-4  C5   0.020
 44Z  plan-4  O5   0.020
 44Z  plan-4  N3   0.020
 44Z  plan-4  C6   0.020
 44Z  plan-4  C7   0.020
 44Z  plan-4  C8   0.020
 44Z  plan-4  CG3  0.020
 44Z  plan-5  C1   0.020
 44Z  plan-5  O1   0.020
 44Z  plan-5  N1   0.020
 44Z  plan-5  C2   0.020
 44Z  plan-5  C4   0.020
 44Z  plan-5  H1   0.020

