# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 18:46:34 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: 4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F
#
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
 48L  48L  4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one  ligand  70  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_48L
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
 48L  N     N   N     0  -0.416  -0.6597   0.9189  -1.6842
 48L  CG1   C   CR6   0   0.146   1.6189  -1.2599  -0.1513
 48L  CG2   C   CR6   0  -0.114   1.7224   1.3303  -1.3521
 48L  CG3   C   CR6   0  -0.123  -2.7679   0.1924  -0.7645
 48L  CD1   C   CR16  0  -0.315   2.7328  -2.0775  -0.2813
 48L  CD2   C   CR16  0  -0.290   1.3845  -0.6294   1.0689
 48L  CD3   C   CR16  0  -0.255   1.3951   2.3620  -0.4818
 48L  CD4   C   CR6   0   0.556   3.0595   1.1558  -1.6686
 48L  CD5   C   CR16  0  -0.245  -3.7754  -0.3708  -1.5212
 48L  CD6   C   CR6   0   0.446  -3.0958   0.9510   0.3693
 48L  CE1   C   CR16  0  -0.198   3.6091  -2.2665   0.7778
 48L  CE2   C   CR16  0  -0.196   2.2479  -0.8061   2.1358
 48L  CE3   C   CR16  0  -0.403   4.0618   1.9489  -1.1521
 48L  CE4   C   CR6   0  -0.108   2.3924   3.1683   0.0450
 48L  CE5   C   CR16  0  -0.412  -5.1167  -0.1925  -1.2007
 48L  CE6   C   CR16  0  -0.489  -4.4283   1.1435   0.6987
 48L  CZ1   C   CR6   0  -0.053   3.3569  -1.6249   1.9780
 48L  CZ2   C   CR16  0  -0.225   3.7255   2.9745  -0.2802
 48L  CZ3   C   CR6   0   0.407  -5.4369   0.5706  -0.0838
 48L  CL    CL  CL    0  -0.129   4.4424  -1.8511   3.3107
 48L  CM1   C   CH3   0  -0.437  -7.7660   0.2398  -0.3868
 48L  CM2   C   CH3   0  -0.667  -0.9761   1.9313   3.1054
 48L  CM3   C   CH3   0  -0.677  -2.5142   3.6029   2.0150
 48L  C1    C   C     0   0.523  -1.0539  -5.2310  -1.8873
 48L  N1    N   NH1   0  -0.620  -1.7789  -5.8149  -0.9274
 48L  O1    O   O     0  -0.500  -0.9331  -5.6932  -3.0135
 48L  C2    C   CH2   0  -0.254  -1.9291  -5.3451   0.4368
 48L  N2    N   NT    0  -0.471  -0.6608  -3.4053  -0.2421
 48L  C3    C   CH2   0  -0.350  -0.7810  -4.4240   0.7785
 48L  N3    N   NR5   0  -0.578  -0.7101  -1.2036  -0.9455
 48L  O3    O   O2    0  -0.470  -6.6919   0.8178   0.3293
 48L  C4    C   CH2   0  -0.430  -0.3383  -3.9300  -1.5485
 48L  C5    C   C     0   0.711  -1.1304  -2.1557  -0.0087
 48L  O5    O   O     0  -0.456  -1.8202  -1.8641   0.9472
 48L  C6    C   CR5   0   0.481  -1.3523   0.0130  -1.1293
 48L  O6    O   O2    0  -0.474  -2.0541   1.4186   1.0695
 48L  C7    C   CR15  0  -0.162   0.6739   0.4093  -1.9205
 48L  C8    C   CR15  0  -0.188   0.7019  -1.0475  -1.3239
 48L  C9    C   CH1   0  -0.003  -2.2393   2.1355   2.2936
 48L  BR    BR  BR    0  -0.042   1.9191   4.5632   1.2287
 48L  F     F   F     0  -0.306   3.3870   0.1612  -2.5087
 48L  HD1   H   HCR6  0   0.264   2.9269  -2.5824  -1.2198
 48L  HD2   H   HCR6  0   0.275   0.5230   0.0144   1.1970
 48L  HD3   H   HCR6  0   0.284   0.3561   2.5144  -0.2197
 48L  HD5   H   HCR6  0   0.262  -3.5197  -0.9651  -2.3899
 48L  HE1   H   HCR6  0   0.280   4.4717  -2.9091   0.6661
 48L  HE2   H   HCR6  0   0.276   2.0613  -0.3103   3.0789
 48L  HE3   H   HCR6  0   0.290   5.0942   1.7752  -1.4250
 48L  HE5   H   HCR6  0   0.278  -5.8746  -0.6451  -1.8238
 48L  HE6   H   HCR6  0   0.282  -4.7250   1.7245   1.5616
 48L  HZ2   H   HCR6  0   0.288   4.5036   3.6045   0.1283
 48L  HM11  H   HCH3  0   0.260  -8.6759   0.5412   0.1261
 48L  HM12  H   HCH3  0   0.230  -7.8087   0.5980  -1.4184
 48L  HM13  H   HCH3  0   0.230  -7.7095  -0.8515  -0.3939
 48L  HM21  H   HCH3  0   0.242  -1.0711   2.4351   4.0672
 48L  HM22  H   HCH3  0   0.241  -0.7979   0.8730   3.2975
 48L  HM23  H   HCH3  0   0.223  -0.1043   2.3455   2.5960
 48L  HM31  H   HCH3  0   0.228  -1.6681   4.0641   1.5025
 48L  HM32  H   HCH3  0   0.241  -3.4038   3.7476   1.4016
 48L  HM33  H   HCH3  0   0.238  -2.6705   4.1348   2.9536
 48L  H21   H   HCH2  0   0.248  -2.8820  -4.8249   0.5636
 48L  H22   H   HCH2  0   0.264  -1.9291  -6.2061   1.1049
 48L  H31   H   HCH2  0   0.283  -0.9324  -3.9693   1.7530
 48L  H32   H   HCH2  0   0.271   0.1564  -4.9860   0.8125
 48L  H41   H   HCH2  0   0.285   0.7366  -4.1171  -1.6494
 48L  H42   H   HCH2  0   0.303  -0.6203  -3.2210  -2.3256
 48L  H7    H   HCR5  0   0.292   0.8264   0.3362  -3.0011
 48L  H8    H   HCR5  0   0.286   0.9746  -1.7441  -2.1171
 48L  H9    H   HCH1  0   0.234  -3.0768   1.6981   2.8470
 48L  HN1   H   HNH1  0   0.405  -2.2681  -6.6590  -1.1872

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
 48L  N    C6    double    1.268  0.020  1.268
 48L  N    C7    single    1.447  0.020  1.447
 48L  CG1  CD1   aromatic  1.388  0.020  1.388
 48L  CG1  CD2   aromatic  1.393  0.020  1.393
 48L  CG1  C8    single    1.504  0.020  1.504
 48L  CG2  CD3   aromatic  1.389  0.020  1.389
 48L  CG2  CD4   aromatic  1.385  0.020  1.385
 48L  CG2  C7    single    1.507  0.020  1.507
 48L  CG3  CD5   aromatic  1.380  0.020  1.380
 48L  CG3  CD6   aromatic  1.403  0.020  1.403
 48L  CG3  C6    single    1.473  0.020  1.473
 48L  CD1  CE1   aromatic  1.388  0.020  1.388
 48L  CD2  CE2   aromatic  1.384  0.020  1.384
 48L  CD3  CE4   aromatic  1.386  0.020  1.386
 48L  CD4  CE3   aromatic  1.379  0.020  1.379
 48L  CD4  F     single    1.343  0.020  1.343
 48L  CD5  CE5   aromatic  1.391  0.020  1.391
 48L  CD6  CE6   aromatic  1.386  0.020  1.386
 48L  CD6  O6    single    1.339  0.020  1.339
 48L  CE1  CZ1   aromatic  1.384  0.020  1.384
 48L  CE2  CZ1   aromatic  1.388  0.020  1.388
 48L  CE3  CZ2   aromatic  1.388  0.020  1.388
 48L  CE4  CZ2   aromatic  1.386  0.020  1.386
 48L  CE5  CZ3   aromatic  1.390  0.020  1.390
 48L  CE6  CZ3   aromatic  1.399  0.020  1.399
 48L  CZ3  O3    single    1.344  0.020  1.344
 48L  CM1  O3    single    1.414  0.020  1.414
 48L  CM2  C9    single    1.515  0.020  1.515
 48L  CM3  C9    single    1.519  0.020  1.519
 48L  C1   N1    single    1.337  0.020  1.337
 48L  C1   O1    double    1.223  0.020  1.223
 48L  C1   C4    single    1.523  0.020  1.523
 48L  N1   C2    single    1.451  0.020  1.451
 48L  C2   C3    single    1.511  0.020  1.511
 48L  N2   C3    single    1.447  0.020  1.447
 48L  N2   C4    single    1.444  0.020  1.444
 48L  N2   C5    single    1.355  0.020  1.355
 48L  N3   C5    single    1.400  0.020  1.400
 48L  N3   C6    single    1.388  0.020  1.388
 48L  N3   C8    single    1.470  0.020  1.470
 48L  C5   O5    double    1.214  0.020  1.214
 48L  O6   C9    single    1.431  0.020  1.431
 48L  C7   C8    single    1.574  0.020  1.574
 48L  CZ1  CL    single    1.734  0.020  1.734
 48L  CE4  BR    single    1.890  0.020  1.890
 48L  CD1  HD1   single    0.930  0.020  1.080
 48L  CD2  HD2   single    0.930  0.020  1.080
 48L  CD3  HD3   single    0.930  0.020  1.080
 48L  CD5  HD5   single    0.930  0.020  1.080
 48L  CE1  HE1   single    0.930  0.020  1.080
 48L  CE2  HE2   single    0.930  0.020  1.080
 48L  CE3  HE3   single    0.930  0.020  1.080
 48L  CE5  HE5   single    0.930  0.020  1.080
 48L  CE6  HE6   single    0.930  0.020  1.080
 48L  CZ2  HZ2   single    0.930  0.020  1.080
 48L  CM1  HM11  single    0.970  0.020  1.090
 48L  CM1  HM12  single    0.970  0.020  1.090
 48L  CM1  HM13  single    0.970  0.020  1.090
 48L  CM2  HM21  single    0.970  0.020  1.090
 48L  CM2  HM22  single    0.970  0.020  1.090
 48L  CM2  HM23  single    0.970  0.020  1.090
 48L  CM3  HM31  single    0.970  0.020  1.090
 48L  CM3  HM32  single    0.970  0.020  1.090
 48L  CM3  HM33  single    0.970  0.020  1.090
 48L  N1   HN1   single    0.860  0.020  1.020
 48L  C2   H21   single    0.970  0.020  1.090
 48L  C2   H22   single    0.970  0.020  1.090
 48L  C3   H31   single    0.970  0.020  1.090
 48L  C3   H32   single    0.970  0.020  1.090
 48L  C4   H41   single    0.970  0.020  1.090
 48L  C4   H42   single    0.970  0.020  1.090
 48L  C7   H7    single    0.970  0.020  1.090
 48L  C8   H8    single    0.970  0.020  1.090
 48L  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
 48L  C7    N    C6    108.86  3.000
 48L  C8    CG1  CD2   121.09  3.000
 48L  C8    CG1  CD1   119.98  3.000
 48L  CD2   CG1  CD1   118.92  3.000
 48L  C7    CG2  CD4   120.56  3.000
 48L  C7    CG2  CD3   121.76  3.000
 48L  CD4   CG2  CD3   117.66  3.000
 48L  C6    CG3  CD6   119.38  3.000
 48L  C6    CG3  CD5   121.07  3.000
 48L  CD6   CG3  CD5   119.55  3.000
 48L  HD1   CD1  CE1   118.99  3.000
 48L  HD1   CD1  CG1   119.97  3.000
 48L  CE1   CD1  CG1   121.04  3.000
 48L  HD2   CD2  CE2   118.75  3.000
 48L  HD2   CD2  CG1   120.42  3.000
 48L  CE2   CD2  CG1   120.83  3.000
 48L  HD3   CD3  CE4   121.11  3.000
 48L  HD3   CD3  CG2   118.85  3.000
 48L  CE4   CD3  CG2   120.04  3.000
 48L  F     CD4  CE3   118.90  3.000
 48L  F     CD4  CG2   118.15  3.000
 48L  CE3   CD4  CG2   122.94  3.000
 48L  HD5   CD5  CE5   118.88  3.000
 48L  HD5   CD5  CG3   119.43  3.000
 48L  CE5   CD5  CG3   121.70  3.000
 48L  O6    CD6  CE6   125.10  3.000
 48L  O6    CD6  CG3   115.43  3.000
 48L  CE6   CD6  CG3   119.46  3.000
 48L  HE1   CE1  CZ1   120.69  3.000
 48L  HE1   CE1  CD1   120.38  3.000
 48L  CZ1   CE1  CD1   118.92  3.000
 48L  HE2   CE2  CZ1   120.50  3.000
 48L  HE2   CE2  CD2   120.40  3.000
 48L  CZ1   CE2  CD2   119.10  3.000
 48L  HE3   CE3  CZ2   120.56  3.000
 48L  HE3   CE3  CD4   120.46  3.000
 48L  CZ2   CE3  CD4   118.98  3.000
 48L  BR    CE4  CZ2   119.41  3.000
 48L  BR    CE4  CD3   119.15  3.000
 48L  CZ2   CE4  CD3   121.43  3.000
 48L  HE5   CE5  CZ3   122.12  3.000
 48L  HE5   CE5  CD5   119.34  3.000
 48L  CZ3   CE5  CD5   118.54  3.000
 48L  HE6   CE6  CZ3   117.93  3.000
 48L  HE6   CE6  CD6   121.86  3.000
 48L  CZ3   CE6  CD6   120.21  3.000
 48L  CL    CZ1  CE2   119.34  3.000
 48L  CL    CZ1  CE1   119.47  3.000
 48L  CE2   CZ1  CE1   121.18  3.000
 48L  HZ2   CZ2  CE4   121.48  3.000
 48L  HZ2   CZ2  CE3   119.58  3.000
 48L  CE4   CZ2  CE3   118.95  3.000
 48L  O3    CZ3  CE6   115.20  3.000
 48L  O3    CZ3  CE5   124.26  3.000
 48L  CE6   CZ3  CE5   120.53  3.000
 48L  HM13  CM1  HM12  108.85  3.000
 48L  HM13  CM1  HM11  108.86  3.000
 48L  HM12  CM1  HM11  108.78  3.000
 48L  HM13  CM1  O3    111.84  3.000
 48L  HM12  CM1  O3    111.94  3.000
 48L  HM11  CM1  O3    106.47  3.000
 48L  HM23  CM2  HM22  108.67  3.000
 48L  HM23  CM2  HM21  107.82  3.000
 48L  HM22  CM2  HM21  107.91  3.000
 48L  HM23  CM2  C9    111.39  3.000
 48L  HM22  CM2  C9    111.19  3.000
 48L  HM21  CM2  C9    109.74  3.000
 48L  HM33  CM3  HM32  107.62  3.000
 48L  HM33  CM3  HM31  108.02  3.000
 48L  HM32  CM3  HM31  108.20  3.000
 48L  HM33  CM3  C9    109.85  3.000
 48L  HM32  CM3  C9    112.28  3.000
 48L  HM31  CM3  C9    110.73  3.000
 48L  C4    C1   O1    118.76  3.000
 48L  C4    C1   N1    117.91  3.000
 48L  O1    C1   N1    123.33  3.000
 48L  HN1   N1   C2    117.55  3.000
 48L  HN1   N1   C1    116.30  3.000
 48L  C2    N1   C1    126.14  3.000
 48L  H22   C2   H21   107.75  3.000
 48L  H22   C2   C3    110.06  3.000
 48L  H21   C2   C3    110.24  3.000
 48L  H22   C2   N1    108.70  3.000
 48L  H21   C2   N1    110.70  3.000
 48L  C3    C2   N1    109.35  3.000
 48L  C5    N2   C4    124.62  3.000
 48L  C5    N2   C3    119.92  3.000
 48L  C4    N2   C3    113.63  3.000
 48L  H32   C3   H31   107.87  3.000
 48L  H32   C3   N2    108.21  3.000
 48L  H31   C3   N2    110.47  3.000
 48L  H32   C3   C2    110.19  3.000
 48L  H31   C3   C2    110.62  3.000
 48L  N2    C3   C2    109.43  3.000
 48L  C8    N3   C6    108.50  3.000
 48L  C8    N3   C5    122.19  3.000
 48L  C6    N3   C5    123.07  3.000
 48L  CM1   O3   CZ3   118.58  3.000
 48L  H42   C4   H41   107.43  3.000
 48L  H42   C4   N2    110.55  3.000
 48L  H41   C4   N2    111.37  3.000
 48L  H42   C4   C1    106.01  3.000
 48L  H41   C4   C1    107.13  3.000
 48L  N2    C4   C1    113.99  3.000
 48L  O5    C5   N3    122.27  3.000
 48L  O5    C5   N2    123.63  3.000
 48L  N3    C5   N2    114.06  3.000
 48L  N3    C6   CG3   121.25  3.000
 48L  N3    C6   N     115.55  3.000
 48L  CG3   C6   N     123.11  3.000
 48L  C9    O6   CD6   121.44  3.000
 48L  H7    C7   C8    108.06  3.000
 48L  H7    C7   CG2   108.45  3.000
 48L  C8    C7   CG2   114.22  3.000
 48L  H7    C7   N     108.26  3.000
 48L  C8    C7   N     106.28  3.000
 48L  CG2   C7   N     111.37  3.000
 48L  H8    C8   C7    108.65  3.000
 48L  H8    C8   N3    111.07  3.000
 48L  C7    C8   N3    100.30  3.000
 48L  H8    C8   CG1   108.94  3.000
 48L  C7    C8   CG1   115.92  3.000
 48L  N3    C8   CG1   111.72  3.000
 48L  H9    C9   O6    109.35  3.000
 48L  H9    C9   CM3   109.89  3.000
 48L  O6    C9   CM3   110.53  3.000
 48L  H9    C9   CM2   108.24  3.000
 48L  O6    C9   CM2   106.44  3.000
 48L  CM3   C9   CM2   112.29  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
 48L  CONST_01  CZ1   CE1  CD1  CG1    0.00   0.0  0
 48L  CONST_02  CZ1   CE2  CD2  CG1    0.00   0.0  0
 48L  CONST_03  CZ2   CE4  CD3  CG2    0.00   0.0  0
 48L  CONST_04  CZ2   CE3  CD4  CG2    0.00   0.0  0
 48L  CONST_05  CZ3   CE5  CD5  CG3    0.00   0.0  0
 48L  CONST_06  CZ3   CE6  CD6  CG3    0.00   0.0  0
 48L  CONST_07  CE2   CD2  CG1  CD1    0.00   0.0  0
 48L  CONST_08  CE2   CZ1  CE1  CD1    0.00   0.0  0
 48L  CONST_09  CE1   CD1  CG1  CD2    0.00   0.0  0
 48L  CONST_10  CE1   CZ1  CE2  CD2    0.00   0.0  0
 48L  CONST_11  CE3   CD4  CG2  CD3    0.00   0.0  0
 48L  CONST_12  CE3   CZ2  CE4  CD3    0.00   0.0  0
 48L  CONST_13  CE4   CD3  CG2  CD4    0.00   0.0  0
 48L  CONST_14  CE4   CZ2  CE3  CD4    0.00   0.0  0
 48L  CONST_15  CE6   CD6  CG3  CD5    0.00   0.0  0
 48L  CONST_16  CE6   CZ3  CE5  CD5    0.00   0.0  0
 48L  CONST_17  CE5   CD5  CG3  CD6    0.00   0.0  0
 48L  CONST_18  CE5   CZ3  CE6  CD6    0.00   0.0  0
 48L  CONST_19  C8    CG1  CD1  CE1  180.00   0.0  0
 48L  CONST_20  C8    CG1  CD2  CE2  180.00   0.0  0
 48L  CONST_21  C7    CG2  CD4  CE3  180.00   0.0  0
 48L  CONST_22  C7    CG2  CD3  CE4  180.00   0.0  0
 48L  CONST_23  C6    CG3  CD5  CE5  180.00   0.0  0
 48L  CONST_24  C6    CG3  CD6  CE6  180.00   0.0  0
 48L  CONST_25  C8    N3   C6   N      0.00   0.0  0
 48L  CONST_26  C7    N    C6   CG3  180.00   0.0  0
 48L  CONST_27  C8    N3   C6   CG3  180.00   0.0  0
 48L  CONST_28  C4    C1   N1   C2     0.00   0.0  0
 48L  CONST_29  C7    N    C6   N3     0.00   0.0  0
 48L  CONST_30  BR    CE4  CD3  CG2  180.00   0.0  0
 48L  CONST_31  CL    CZ1  CE1  CD1  180.00   0.0  0
 48L  CONST_32  CL    CZ1  CE2  CD2  180.00   0.0  0
 48L  CONST_33  F     CD4  CG2  CD3  180.00   0.0  0
 48L  CONST_34  O6    CD6  CG3  CD5  180.00   0.0  0
 48L  CONST_35  O3    CZ3  CE5  CD5  180.00   0.0  0
 48L  CONST_36  O3    CZ3  CE6  CD6  180.00   0.0  0
 48L  CONST_37  BR    CE4  CZ2  CE3  180.00   0.0  0
 48L  CONST_38  F     CD4  CE3  CZ2  180.00   0.0  0
 48L  CONST_39  O6    CD6  CE6  CZ3  180.00   0.0  0
 48L  CONST_40  O6    CD6  CG3  C6     0.00   0.0  0
 48L  CONST_41  F     CD4  CG2  C7     0.00   0.0  0
 48L  CONST_44  C2    N1   C1   O1   180.00   0.0  0
 48L  CONST_47  N3    C5   N2   C3   180.00   0.0  0
 48L  CONST_49  HE1   CE1  CD1  CG1  180.00   0.0  0
 48L  CONST_50  HE2   CE2  CD2  CG1  180.00   0.0  0
 48L  CONST_51  HE3   CE3  CD4  CG2  180.00   0.0  0
 48L  CONST_52  HE5   CE5  CD5  CG3  180.00   0.0  0
 48L  CONST_53  HE6   CE6  CD6  CG3  180.00   0.0  0
 48L  CONST_54  HD2   CD2  CG1  CD1  180.00   0.0  0
 48L  CONST_55  HD1   CD1  CG1  CD2  180.00   0.0  0
 48L  CONST_56  HZ2   CZ2  CE4  CD3  180.00   0.0  0
 48L  CONST_57  HD3   CD3  CG2  CD4  180.00   0.0  0
 48L  CONST_58  HD5   CD5  CG3  CD6  180.00   0.0  0
 48L  CONST_59  HN1   N1   C1   C4   180.00   0.0  0
 48L  CONST_60  O5    C5   N2   C3     0.00   0.0  0
 48L  Var_01    CD5   CG3  C6   N    103.57  30.0  2
 48L  Var_02    C3    C2   N1   C1   -21.00  30.0  1
 48L  Var_03    C3    N2   C4   C1    39.43  30.0  1
 48L  Var_04    N2    C4   C1   N1    -6.51  30.0  1
 48L  Var_05    N2    C3   C2   N1    51.47  30.0  1
 48L  Var_06    C4    N2   C3   C2   -63.19  30.0  1
 48L  Var_07    CM2   C9   O6   CD6  153.72  30.0  3
 48L  Var_08    HM11  CM1  O3   CZ3  178.43  30.0  3
 48L  Var_09    HM31  CM3  C9   CM2   56.94  30.0  3
 48L  Var_10    HM21  CM2  C9   CM3   60.51  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
 48L  chir_01  C7  N   CG2  C8   negativ
 48L  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
 48L  plan-1  CG1  0.020
 48L  plan-1  CD1  0.020
 48L  plan-1  CD2  0.020
 48L  plan-1  CE1  0.020
 48L  plan-1  CE2  0.020
 48L  plan-1  CZ1  0.020
 48L  plan-1  CL   0.020
 48L  plan-1  C8   0.020
 48L  plan-1  HD1  0.020
 48L  plan-1  HD2  0.020
 48L  plan-1  HE1  0.020
 48L  plan-1  HE2  0.020
 48L  plan-2  CG2  0.020
 48L  plan-2  CD3  0.020
 48L  plan-2  CD4  0.020
 48L  plan-2  CE3  0.020
 48L  plan-2  CE4  0.020
 48L  plan-2  CZ2  0.020
 48L  plan-2  C7   0.020
 48L  plan-2  BR   0.020
 48L  plan-2  F    0.020
 48L  plan-2  HD3  0.020
 48L  plan-2  HE3  0.020
 48L  plan-2  HZ2  0.020
 48L  plan-3  CG3  0.020
 48L  plan-3  CD5  0.020
 48L  plan-3  CD6  0.020
 48L  plan-3  CE5  0.020
 48L  plan-3  CE6  0.020
 48L  plan-3  CZ3  0.020
 48L  plan-3  O3   0.020
 48L  plan-3  C6   0.020
 48L  plan-3  O6   0.020
 48L  plan-3  HD5  0.020
 48L  plan-3  HE5  0.020
 48L  plan-3  HE6  0.020
 48L  plan-4  N    0.020
 48L  plan-4  CG3  0.020
 48L  plan-4  N2   0.020
 48L  plan-4  C3   0.020
 48L  plan-4  N3   0.020
 48L  plan-4  C4   0.020
 48L  plan-4  C5   0.020
 48L  plan-4  O5   0.020
 48L  plan-4  C6   0.020
 48L  plan-4  C7   0.020
 48L  plan-4  C8   0.020
 48L  plan-5  C1   0.020
 48L  plan-5  N1   0.020
 48L  plan-5  O1   0.020
 48L  plan-5  C2   0.020
 48L  plan-5  C4   0.020
 48L  plan-5  HN1  0.020

