# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 19:07:47 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: 4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cccc(Cl)c5)C#N
#
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
 48M  48M  4-[(4S,5R)-4-(3-chlorophenyl)-5-(4-chlorophenyl)-1-(3-oxidanylidenepiperazin-1-yl)carbonyl-4,5-dihydroimidazol-2-yl]-3-propan-2-yloxy-benzenecarbonitrile  ligand  67  40  .  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_48M
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
 48M  N     N   N     0  -0.404  -0.8163   1.0376  -1.7451
 48M  CG1   C   CR6   0   0.172   1.9341  -0.5765  -0.2908
 48M  CG2   C   CR6   0   0.105   1.4364   1.9664  -1.5020
 48M  CG3   C   CR6   0  -0.092  -2.6839  -0.1024  -0.7575
 48M  CD1   C   CR16  0  -0.323   3.2311  -1.0231  -0.5019
 48M  CD2   C   CR16  0  -0.296   1.5861  -0.0946   0.9681
 48M  CD3   C   CR16  0  -0.274   2.7215   2.1621  -1.9964
 48M  CD4   C   CR16  0  -0.264   0.9561   2.8037  -0.5036
 48M  CD5   C   CR16  0  -0.247  -3.5872  -0.8042  -1.5338
 48M  CD6   C   CR6   0   0.455  -3.0998   0.5641   0.4042
 48M  CE1   C   CR16  0  -0.196   4.1758  -0.9900   0.5137
 48M  CE2   C   CR16  0  -0.196   2.5139  -0.0582   1.9949
 48M  CE3   C   CR16  0  -0.247   3.5220   3.1726  -1.4872
 48M  CE4   C   CR6   0  -0.022   1.7679   3.8090  -0.0070
 48M  CE5   C   CR16  0  -0.267  -4.9294  -0.8530  -1.1891
 48M  CE6   C   CR16  0  -0.381  -4.4444   0.5348   0.7510
 48M  CZ1   C   CR6   0  -0.054   3.8052  -0.5050   1.7561
 48M  CZ2   C   CR16  0  -0.227   3.0524   4.0093  -0.4834
 48M  CZ3   C   CR6   0   0.026  -5.3418  -0.1755  -0.0491
 48M  CL2   CL  CL    0  -0.130   4.9719  -0.4599   3.0380
 48M  CL1   CL  CL    0  -0.129   1.1512   4.8397   1.2481
 48M  CM1   C   CSP   0   0.054  -6.7215  -0.1982   0.3207
 48M  CM2   C   CH3   0  -0.669  -1.1505   1.9269   3.1130
 48M  CM3   C   CH3   0  -0.678  -2.9290   3.2917   1.9698
 48M  NM1   N   NS    0  -0.248  -7.8347  -0.2177   0.6165
 48M  C1    C   C     0   0.524   0.2688  -5.0385  -1.9809
 48M  N1    N   NH1   0  -0.620  -0.3289  -5.7865  -1.0482
 48M  O1    O   O     0  -0.500   0.5380  -5.4478  -3.1018
 48M  C2    C   CH2   0  -0.256  -0.6324  -5.3765   0.3094
 48M  N2    N   NT    0  -0.474   0.1689  -3.1845  -0.3200
 48M  C3    C   CH2   0  -0.350   0.2555  -4.2149   0.6928
 48M  N3    N   NR5   0  -0.581  -0.3778  -1.0445  -1.0134
 48M  C4    C   CH2   0  -0.430   0.6355  -3.6050  -1.6215
 48M  C5    C   C     0   0.716  -0.5789  -2.0788  -0.0943
 48M  O5    O   O     0  -0.463  -1.3443  -1.9609   0.8427
 48M  C6    C   CR5   0   0.483  -1.2695   0.0048  -1.1704
 48M  O6    O   O2    0  -0.472  -2.1362   1.1695   1.1024
 48M  C7    C   CR15  0  -0.187   0.5904   0.8349  -2.0259
 48M  C8    C   CR15  0  -0.191   0.9535  -0.5791  -1.4293
 48M  C9    C   CH1   0  -0.013  -2.4306   1.8970   2.3036
 48M  HD1   H   HCR6  0   0.264   3.5197  -1.4023  -1.4749
 48M  HD2   H   HCR6  0   0.273   0.5818   0.2577   1.1677
 48M  HD3   H   HCR6  0   0.254   3.1023   1.5221  -2.7833
 48M  HD4   H   HCR6  0   0.274  -0.0426   2.6617  -0.1130
 48M  HD5   H   HCR6  0   0.278  -3.2451  -1.3145  -2.4248
 48M  HE1   H   HCR6  0   0.280   5.1828  -1.3409   0.3345
 48M  HE2   H   HCR6  0   0.277   2.2326   0.3166   2.9697
 48M  HE3   H   HCR6  0   0.267   4.5217   3.3183  -1.8741
 48M  HE5   H   HCR6  0   0.282  -5.6371  -1.3981  -1.7967
 48M  HE6   H   HCR6  0   0.304  -4.8166   1.0431   1.6284
 48M  HZ2   H   HCR6  0   0.278   3.6748   4.7990  -0.0856
 48M  HM21  H   HCH3  0   0.246  -1.3296   2.4403   4.0575
 48M  HM22  H   HCH3  0   0.244  -0.8003   0.9199   3.3400
 48M  HM23  H   HCH3  0   0.223  -0.3596   2.4637   2.5867
 48M  HM31  H   HCH3  0   0.230  -2.1548   3.8660   1.4580
 48M  HM32  H   HCH3  0   0.244  -3.8189   3.2785   1.3395
 48M  HM33  H   HCH3  0   0.243  -3.1881   3.8189   2.8880
 48M  H21   H   HCH2  0   0.249  -1.6847  -5.0956   0.4029
 48M  H22   H   HCH2  0   0.265  -0.4527  -6.2186   0.9773
 48M  H31   H   HCH2  0   0.284  -0.0317  -3.8192   1.6625
 48M  H32   H   HCH2  0   0.272   1.2969  -4.5410   0.7617
 48M  H41   H   HCH2  0   0.286   1.7246  -3.5190  -1.7037
 48M  H42   H   HCH2  0   0.303   0.1977  -2.9839  -2.4016
 48M  H7    H   HCR5  0   0.290   0.7272   0.7855  -3.1099
 48M  H8    H   HCR5  0   0.289   1.3509  -1.1949  -2.2363
 48M  H9    H   HCH1  0   0.242  -3.1879   1.3529   2.8777
 48M  HN1   H   HNH1  0   0.405  -0.5982  -6.7190  -1.3262

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
 48M  N    C6    double    1.266  0.020  1.266
 48M  N    C7    single    1.449  0.020  1.449
 48M  CG1  CD1   aromatic  1.388  0.020  1.388
 48M  CG1  CD2   aromatic  1.392  0.020  1.392
 48M  CG1  C8    single    1.503  0.020  1.503
 48M  CG2  CD3   aromatic  1.391  0.020  1.391
 48M  CG2  CD4   aromatic  1.389  0.020  1.389
 48M  CG2  C7    single    1.507  0.020  1.507
 48M  CG3  CD5   aromatic  1.382  0.020  1.382
 48M  CG3  CD6   aromatic  1.402  0.020  1.402
 48M  CG3  C6    single    1.477  0.020  1.477
 48M  CD1  CE1   aromatic  1.387  0.020  1.387
 48M  CD2  CE2   aromatic  1.384  0.020  1.384
 48M  CD3  CE3   aromatic  1.386  0.020  1.386
 48M  CD4  CE4   aromatic  1.384  0.020  1.384
 48M  CD5  CE5   aromatic  1.387  0.020  1.387
 48M  CD6  CE6   aromatic  1.389  0.020  1.389
 48M  CD6  O6    single    1.335  0.020  1.335
 48M  CE1  CZ1   aromatic  1.384  0.020  1.384
 48M  CE2  CZ1   aromatic  1.387  0.020  1.387
 48M  CE3  CZ2   aromatic  1.389  0.020  1.389
 48M  CE4  CZ2   aromatic  1.385  0.020  1.385
 48M  CE5  CZ3   aromatic  1.389  0.020  1.389
 48M  CE6  CZ3   aromatic  1.396  0.020  1.396
 48M  CZ3  CM1   single    1.429  0.020  1.429
 48M  CM1  NM1   triple    1.152  0.020  1.152
 48M  CM2  C9    single    1.515  0.020  1.515
 48M  CM3  C9    single    1.518  0.020  1.518
 48M  C1   N1    single    1.337  0.020  1.337
 48M  C1   O1    double    1.223  0.020  1.223
 48M  C1   C4    single    1.523  0.020  1.523
 48M  N1   C2    single    1.450  0.020  1.450
 48M  C2   C3    single    1.512  0.020  1.512
 48M  N2   C3    single    1.447  0.020  1.447
 48M  N2   C4    single    1.445  0.020  1.445
 48M  N2   C5    single    1.354  0.020  1.354
 48M  N3   C5    single    1.398  0.020  1.398
 48M  N3   C6    single    1.386  0.020  1.386
 48M  N3   C8    single    1.470  0.020  1.470
 48M  C5   O5    double    1.216  0.020  1.216
 48M  O6   C9    single    1.435  0.020  1.435
 48M  C7   C8    single    1.577  0.020  1.577
 48M  CZ1  CL2   single    1.734  0.020  1.734
 48M  CE4  CL1   single    1.737  0.020  1.737
 48M  CD1  HD1   single    0.930  0.020  1.080
 48M  CD2  HD2   single    0.930  0.020  1.080
 48M  CD3  HD3   single    0.930  0.020  1.080
 48M  CD4  HD4   single    0.930  0.020  1.080
 48M  CD5  HD5   single    0.930  0.020  1.080
 48M  CE1  HE1   single    0.930  0.020  1.080
 48M  CE2  HE2   single    0.930  0.020  1.080
 48M  CE3  HE3   single    0.930  0.020  1.080
 48M  CE5  HE5   single    0.930  0.020  1.080
 48M  CE6  HE6   single    0.930  0.020  1.080
 48M  CZ2  HZ2   single    0.930  0.020  1.080
 48M  CM2  HM21  single    0.970  0.020  1.090
 48M  CM2  HM22  single    0.970  0.020  1.090
 48M  CM2  HM23  single    0.970  0.020  1.090
 48M  CM3  HM31  single    0.970  0.020  1.090
 48M  CM3  HM32  single    0.970  0.020  1.090
 48M  CM3  HM33  single    0.970  0.020  1.090
 48M  N1   HN1   single    0.860  0.020  1.020
 48M  C2   H21   single    0.970  0.020  1.090
 48M  C2   H22   single    0.970  0.020  1.090
 48M  C3   H31   single    0.970  0.020  1.090
 48M  C3   H32   single    0.970  0.020  1.090
 48M  C4   H41   single    0.970  0.020  1.090
 48M  C4   H42   single    0.970  0.020  1.090
 48M  C7   H7    single    0.970  0.020  1.090
 48M  C8   H8    single    0.970  0.020  1.090
 48M  C9   H9    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
 48M  C7    N    C6    108.75  3.000
 48M  C8    CG1  CD2   121.51  3.000
 48M  C8    CG1  CD1   119.61  3.000
 48M  CD2   CG1  CD1   118.85  3.000
 48M  C7    CG2  CD4   120.56  3.000
 48M  C7    CG2  CD3   120.06  3.000
 48M  CD4   CG2  CD3   119.36  3.000
 48M  C6    CG3  CD6   118.75  3.000
 48M  C6    CG3  CD5   120.36  3.000
 48M  CD6   CG3  CD5   120.84  3.000
 48M  HD1   CD1  CE1   118.97  3.000
 48M  HD1   CD1  CG1   119.88  3.000
 48M  CE1   CD1  CG1   121.15  3.000
 48M  HD2   CD2  CE2   118.45  3.000
 48M  HD2   CD2  CG1   120.74  3.000
 48M  CE2   CD2  CG1   120.82  3.000
 48M  HD3   CD3  CE3   119.64  3.000
 48M  HD3   CD3  CG2   119.99  3.000
 48M  CE3   CD3  CG2   120.37  3.000
 48M  HD4   CD4  CE4   120.48  3.000
 48M  HD4   CD4  CG2   119.98  3.000
 48M  CE4   CD4  CG2   119.53  3.000
 48M  HD5   CD5  CE5   119.61  3.000
 48M  HD5   CD5  CG3   119.68  3.000
 48M  CE5   CD5  CG3   120.71  3.000
 48M  O6    CD6  CE6   125.29  3.000
 48M  O6    CD6  CG3   115.76  3.000
 48M  CE6   CD6  CG3   118.94  3.000
 48M  HE1   CE1  CZ1   120.78  3.000
 48M  HE1   CE1  CD1   120.33  3.000
 48M  CZ1   CE1  CD1   118.88  3.000
 48M  HE2   CE2  CZ1   120.59  3.000
 48M  HE2   CE2  CD2   120.22  3.000
 48M  CZ1   CE2  CD2   119.19  3.000
 48M  HE3   CE3  CZ2   119.33  3.000
 48M  HE3   CE3  CD3   120.03  3.000
 48M  CZ2   CE3  CD3   120.64  3.000
 48M  CL1   CE4  CZ2   119.48  3.000
 48M  CL1   CE4  CD4   118.81  3.000
 48M  CZ2   CE4  CD4   121.71  3.000
 48M  HE5   CE5  CZ3   120.89  3.000
 48M  HE5   CE5  CD5   120.79  3.000
 48M  CZ3   CE5  CD5   118.32  3.000
 48M  HE6   CE6  CZ3   118.90  3.000
 48M  HE6   CE6  CD6   121.77  3.000
 48M  CZ3   CE6  CD6   119.33  3.000
 48M  CL2   CZ1  CE2   119.39  3.000
 48M  CL2   CZ1  CE1   119.51  3.000
 48M  CE2   CZ1  CE1   121.11  3.000
 48M  HZ2   CZ2  CE4   120.86  3.000
 48M  HZ2   CZ2  CE3   120.75  3.000
 48M  CE4   CZ2  CE3   118.38  3.000
 48M  CM1   CZ3  CE6   118.71  3.000
 48M  CM1   CZ3  CE5   119.44  3.000
 48M  CE6   CZ3  CE5   121.84  3.000
 48M  NM1   CM1  CZ3   180.00  3.000
 48M  HM23  CM2  HM22  108.78  3.000
 48M  HM23  CM2  HM21  107.79  3.000
 48M  HM22  CM2  HM21  107.91  3.000
 48M  HM23  CM2  C9    111.38  3.000
 48M  HM22  CM2  C9    111.38  3.000
 48M  HM21  CM2  C9    109.48  3.000
 48M  HM33  CM3  HM32  107.38  3.000
 48M  HM33  CM3  HM31  108.01  3.000
 48M  HM32  CM3  HM31  108.31  3.000
 48M  HM33  CM3  C9    109.70  3.000
 48M  HM32  CM3  C9    112.58  3.000
 48M  HM31  CM3  C9    110.71  3.000
 48M  C4    C1   O1    118.57  3.000
 48M  C4    C1   N1    118.02  3.000
 48M  O1    C1   N1    123.41  3.000
 48M  HN1   N1   C2    117.58  3.000
 48M  HN1   N1   C1    116.36  3.000
 48M  C2    N1   C1    126.06  3.000
 48M  H22   C2   H21   107.75  3.000
 48M  H22   C2   C3    109.98  3.000
 48M  H21   C2   C3    110.26  3.000
 48M  H22   C2   N1    108.71  3.000
 48M  H21   C2   N1    110.74  3.000
 48M  C3    C2   N1    109.37  3.000
 48M  C5    N2   C4    124.48  3.000
 48M  C5    N2   C3    119.86  3.000
 48M  C4    N2   C3    113.81  3.000
 48M  H32   C3   H31   107.72  3.000
 48M  H32   C3   N2    108.26  3.000
 48M  H31   C3   N2    110.47  3.000
 48M  H32   C3   C2    110.26  3.000
 48M  H31   C3   C2    110.55  3.000
 48M  N2    C3   C2    109.54  3.000
 48M  C8    N3   C6    108.11  3.000
 48M  C8    N3   C5    123.39  3.000
 48M  C6    N3   C5    122.82  3.000
 48M  H42   C4   H41   107.52  3.000
 48M  H42   C4   N2    110.45  3.000
 48M  H41   C4   N2    111.45  3.000
 48M  H42   C4   C1    105.73  3.000
 48M  H41   C4   C1    107.19  3.000
 48M  N2    C4   C1    114.13  3.000
 48M  O5    C5   N3    121.70  3.000
 48M  O5    C5   N2    123.75  3.000
 48M  N3    C5   N2    114.53  3.000
 48M  N3    C6   CG3   121.96  3.000
 48M  N3    C6   N     116.03  3.000
 48M  CG3   C6   N     121.93  3.000
 48M  C9    O6   CD6   121.31  3.000
 48M  H7    C7   C8    107.79  3.000
 48M  H7    C7   CG2   107.96  3.000
 48M  C8    C7   CG2   114.36  3.000
 48M  H7    C7   N     108.65  3.000
 48M  C8    C7   N     106.00  3.000
 48M  CG2   C7   N     111.88  3.000
 48M  H8    C8   C7    108.08  3.000
 48M  H8    C8   N3    111.14  3.000
 48M  C7    C8   N3    100.51  3.000
 48M  H8    C8   CG1   108.90  3.000
 48M  C7    C8   CG1   115.80  3.000
 48M  N3    C8   CG1   112.16  3.000
 48M  H9    C9   O6    109.20  3.000
 48M  H9    C9   CM3   110.16  3.000
 48M  O6    C9   CM3   110.43  3.000
 48M  H9    C9   CM2   108.31  3.000
 48M  O6    C9   CM2   106.50  3.000
 48M  CM3   C9   CM2   112.13  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
 48M  CONST_01  CZ1   CE1  CD1  CG1    0.00   0.0  0
 48M  CONST_02  CZ1   CE2  CD2  CG1    0.00   0.0  0
 48M  CONST_03  CZ2   CE3  CD3  CG2    0.00   0.0  0
 48M  CONST_04  CZ2   CE4  CD4  CG2    0.00   0.0  0
 48M  CONST_05  CZ3   CE5  CD5  CG3    0.00   0.0  0
 48M  CONST_06  CZ3   CE6  CD6  CG3    0.00   0.0  0
 48M  CONST_07  CE2   CD2  CG1  CD1    0.00   0.0  0
 48M  CONST_08  CE2   CZ1  CE1  CD1    0.00   0.0  0
 48M  CONST_09  CE1   CD1  CG1  CD2    0.00   0.0  0
 48M  CONST_10  CE1   CZ1  CE2  CD2    0.00   0.0  0
 48M  CONST_11  CE4   CD4  CG2  CD3    0.00   0.0  0
 48M  CONST_12  CE4   CZ2  CE3  CD3    0.00   0.0  0
 48M  CONST_13  CE3   CD3  CG2  CD4    0.00   0.0  0
 48M  CONST_14  CE3   CZ2  CE4  CD4    0.00   0.0  0
 48M  CONST_15  CE6   CD6  CG3  CD5    0.00   0.0  0
 48M  CONST_16  CE6   CZ3  CE5  CD5    0.00   0.0  0
 48M  CONST_17  CE5   CD5  CG3  CD6    0.00   0.0  0
 48M  CONST_18  CE5   CZ3  CE6  CD6    0.00   0.0  0
 48M  CONST_19  C8    CG1  CD1  CE1  180.00   0.0  0
 48M  CONST_20  C8    CG1  CD2  CE2  180.00   0.0  0
 48M  CONST_21  C7    CG2  CD3  CE3  180.00   0.0  0
 48M  CONST_22  C7    CG2  CD4  CE4  180.00   0.0  0
 48M  CONST_23  C6    CG3  CD5  CE5  180.00   0.0  0
 48M  CONST_24  C6    CG3  CD6  CE6  180.00   0.0  0
 48M  CONST_25  C8    N3   C6   N      0.00   0.0  0
 48M  CONST_26  C7    N    C6   CG3  180.00   0.0  0
 48M  CONST_27  C8    N3   C6   CG3  180.00   0.0  0
 48M  CONST_28  C4    C1   N1   C2     0.00   0.0  0
 48M  CONST_29  C7    N    C6   N3     0.00   0.0  0
 48M  CONST_30  CL1   CE4  CD4  CG2  180.00   0.0  0
 48M  CONST_31  CL2   CZ1  CE1  CD1  180.00   0.0  0
 48M  CONST_32  CL2   CZ1  CE2  CD2  180.00   0.0  0
 48M  CONST_33  O6    CD6  CG3  CD5  180.00   0.0  0
 48M  CONST_34  CM1   CZ3  CE5  CD5  180.00   0.0  0
 48M  CONST_35  CM1   CZ3  CE6  CD6  180.00   0.0  0
 48M  CONST_36  CL1   CE4  CZ2  CE3  180.00   0.0  0
 48M  CONST_37  O6    CD6  CE6  CZ3  180.00   0.0  0
 48M  CONST_38  O6    CD6  CG3  C6     0.00   0.0  0
 48M  CONST_41  C2    N1   C1   O1   180.00   0.0  0
 48M  CONST_44  N3    C5   N2   C3   180.00   0.0  0
 48M  CONST_46  HE1   CE1  CD1  CG1  180.00   0.0  0
 48M  CONST_47  HE2   CE2  CD2  CG1  180.00   0.0  0
 48M  CONST_48  HE3   CE3  CD3  CG2  180.00   0.0  0
 48M  CONST_49  HE5   CE5  CD5  CG3  180.00   0.0  0
 48M  CONST_50  HE6   CE6  CD6  CG3  180.00   0.0  0
 48M  CONST_51  HD2   CD2  CG1  CD1  180.00   0.0  0
 48M  CONST_52  HD1   CD1  CG1  CD2  180.00   0.0  0
 48M  CONST_53  HD4   CD4  CG2  CD3  180.00   0.0  0
 48M  CONST_54  HZ2   CZ2  CE3  CD3  180.00   0.0  0
 48M  CONST_55  HD3   CD3  CG2  CD4  180.00   0.0  0
 48M  CONST_56  HD5   CD5  CG3  CD6  180.00   0.0  0
 48M  CONST_57  HN1   N1   C1   C4   180.00   0.0  0
 48M  CONST_58  O5    C5   N2   C3     0.00   0.0  0
 48M  Var_01    CD5   CG3  C6   N     99.90  30.0  2
 48M  Var_02    C3    C2   N1   C1   -21.21  30.0  1
 48M  Var_03    C3    N2   C4   C1    38.26  30.0  1
 48M  Var_04    N2    C4   C1   N1    -5.46  30.0  1
 48M  Var_05    N2    C3   C2   N1    51.60  30.0  1
 48M  Var_06    C4    N2   C3   C2   -62.56  30.0  1
 48M  Var_07    CM2   C9   O6   CD6  156.41  30.0  3
 48M  Var_08    HM31  CM3  C9   CM2   55.36  30.0  3
 48M  Var_09    HM21  CM2  C9   CM3   61.12  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
 48M  chir_01  C7  N   CG2  C8   negativ
 48M  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
 48M  plan-1  CG1  0.020
 48M  plan-1  CD1  0.020
 48M  plan-1  CD2  0.020
 48M  plan-1  CE1  0.020
 48M  plan-1  CE2  0.020
 48M  plan-1  CZ1  0.020
 48M  plan-1  CL2  0.020
 48M  plan-1  C8   0.020
 48M  plan-1  HD1  0.020
 48M  plan-1  HD2  0.020
 48M  plan-1  HE1  0.020
 48M  plan-1  HE2  0.020
 48M  plan-2  CG2  0.020
 48M  plan-2  CD3  0.020
 48M  plan-2  CD4  0.020
 48M  plan-2  CE3  0.020
 48M  plan-2  CE4  0.020
 48M  plan-2  CZ2  0.020
 48M  plan-2  CL1  0.020
 48M  plan-2  C7   0.020
 48M  plan-2  HD3  0.020
 48M  plan-2  HD4  0.020
 48M  plan-2  HE3  0.020
 48M  plan-2  HZ2  0.020
 48M  plan-3  CG3  0.020
 48M  plan-3  CD5  0.020
 48M  plan-3  CD6  0.020
 48M  plan-3  CE5  0.020
 48M  plan-3  CE6  0.020
 48M  plan-3  CZ3  0.020
 48M  plan-3  CM1  0.020
 48M  plan-3  NM1  0.020
 48M  plan-3  C6   0.020
 48M  plan-3  O6   0.020
 48M  plan-3  HD5  0.020
 48M  plan-3  HE5  0.020
 48M  plan-3  HE6  0.020
 48M  plan-4  N    0.020
 48M  plan-4  CG3  0.020
 48M  plan-4  N2   0.020
 48M  plan-4  C3   0.020
 48M  plan-4  N3   0.020
 48M  plan-4  C4   0.020
 48M  plan-4  C5   0.020
 48M  plan-4  O5   0.020
 48M  plan-4  C6   0.020
 48M  plan-4  C7   0.020
 48M  plan-4  C8   0.020
 48M  plan-5  C1   0.020
 48M  plan-5  N1   0.020
 48M  plan-5  O1   0.020
 48M  plan-5  C2   0.020
 48M  plan-5  C4   0.020
 48M  plan-5  HN1  0.020

