# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 00:10:29 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccccn6
#
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
 4L1  4L1  5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole  ligand  54  31  .  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_4L1
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
 4L1  CAN   C  CH2   0  -0.313    7.0660  -0.3606   0.2052
 4L1  CAL   C  CH2   0  -0.276    8.1419   0.5924   0.6924
 4L1  NBD   N  NT    0  -0.413    8.3026   1.7052  -0.2198
 4L1  CAA   C  CH3   0  -0.518    9.3709   2.5857   0.1921
 4L1  CAM   C  CH2   0  -0.282    7.0480   2.4136  -0.3646
 4L1  CAO   C  CH2   0  -0.304    5.9588   1.4817  -0.8569
 4L1  NBE   N  NT    0  -0.519    5.8134   0.3474   0.0444
 4L1  CAV   C  CR6   0   0.351    4.6383  -0.4102  -0.0824
 4L1  CAK   C  CR16  0  -0.436    3.4046   0.2269   0.0445
 4L1  CAG   C  CR16  0  -0.366    4.6746  -1.8047  -0.3035
 4L1  CAI   C  CR16  0  -0.306    3.5239  -2.5735  -0.3792
 4L1  CBC   C  CR56  0   0.317    2.3109  -1.9173  -0.2551
 4L1  NAS   N  NR15  0  -0.738    1.0043  -2.3338  -0.2682
 4L1  CBA   C  CR56  0   0.179    2.2416  -0.5299  -0.0537
 4L1  NAQ   N  N     0  -0.494    0.9310  -0.1391   0.0519
 4L1  CAX   C  CR5   0   0.482    0.2249  -1.2350  -0.0816
 4L1  CAU   C  CR6   0   0.004   -1.2351  -1.2856  -0.0305
 4L1  CAJ   C  CR16  0  -0.398   -1.9425  -0.0910  -0.0823
 4L1  CAF   C  CR16  0  -0.320   -1.9161  -2.5159   0.0856
 4L1  CAH   C  CR16  0  -0.291   -3.2929  -2.5869   0.1463
 4L1  CBB   C  CR56  0   0.351   -3.9873  -1.3841   0.0902
 4L1  NAT   N  NR15  0  -0.704   -5.3127  -1.0728   0.1218
 4L1  CAZ   C  CR56  0   0.187   -3.3301  -0.1439  -0.0218
 4L1  NAR   N  N     0  -0.478   -4.2503   0.8717  -0.0560
 4L1  CAY   C  CR5   0   0.460   -5.4111   0.2793   0.0322
 4L1  CAW   C  CR6   0   0.162   -6.7119   0.9473   0.0387
 4L1  NAP   N  N     0  -0.440   -7.7745   0.1519   0.1340
 4L1  CAD   C  CR16  0  -0.070   -8.9752   0.7106   0.1430
 4L1  CAB   C  CR16  0  -0.315   -9.1756   2.0820   0.0580
 4L1  CAC   C  CR16  0  -0.151   -8.0637   2.9053  -0.0404
 4L1  CAE   C  CR16  0  -0.304   -6.8031   2.3317  -0.0511
 4L1  HAN2  H  HCH2  0   0.206    7.3992  -0.8342  -0.7315
 4L1  HAN1  H  HCH2  0   0.249    6.9441  -1.1519   0.9463
 4L1  HAL2  H  HCH2  0   0.191    7.8840   0.9345   1.7101
 4L1  HAL1  H  HCH2  0   0.238    9.0870   0.0486   0.7650
 4L1  HAA2  H  HCH3  0   0.233   10.3104   2.0333   0.2466
 4L1  HAA3  H  HCH3  0   0.233    9.4954   3.3885  -0.5362
 4L1  HAA1  H  HCH3  0   0.192    9.1978   3.0484   1.1763
 4L1  HAM2  H  HCH2  0   0.191    6.7247   2.8725   0.5864
 4L1  HAM1  H  HCH2  0   0.238    7.1736   3.2228  -1.0879
 4L1  HAO2  H  HCH2  0   0.252    5.0244   2.0376  -0.9114
 4L1  HAO1  H  HCH2  0   0.210    6.2003   1.1430  -1.8761
 4L1  HAK1  H  HCR6  0   0.254    3.3406   1.2904   0.2377
 4L1  HAG1  H  HCR6  0   0.266    5.6236  -2.3081  -0.4251
 4L1  HAI1  H  HCR6  0   0.264    3.5862  -3.6420  -0.5384
 4L1  H2    H  HNR5  0   0.420    0.6908  -3.2741  -0.4454
 4L1  HAJ1  H  HCR6  0   0.258   -1.4235   0.8539  -0.1722
 4L1  HAF1  H  HCR6  0   0.248   -1.3601  -3.4423   0.1479
 4L1  HAH1  H  HCR6  0   0.275   -3.7982  -3.5381   0.2426
 4L1  H4    H  HNR5  0   0.422   -6.0941  -1.7061   0.2000
 4L1  HAD1  H  HCR6  0   0.271   -9.8204   0.0371   0.2222
 4L1  HAB1  H  HCR6  0   0.278  -10.1776   2.4875   0.0694
 4L1  HAC1  H  HCR6  0   0.281   -8.1756   3.9791  -0.1071
 4L1  HAE1  H  HCR6  0   0.276   -5.9103   2.9364  -0.1263

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
 4L1  CAB  CAC   aromatic  1.387  0.020  1.387
 4L1  CAB  CAD   aromatic  1.389  0.020  1.389
 4L1  CAC  CAE   aromatic  1.385  0.020  1.385
 4L1  CAD  NAP   aromatic  1.324  0.020  1.324
 4L1  CAE  CAW   aromatic  1.390  0.020  1.390
 4L1  NAP  CAW   aromatic  1.331  0.020  1.331
 4L1  CAW  CAY   single    1.462  0.020  1.462
 4L1  CAY  NAT   aromatic  1.359  0.020  1.359
 4L1  CAY  NAR   aromatic  1.306  0.020  1.306
 4L1  NAT  CBB   aromatic  1.362  0.020  1.362
 4L1  NAR  CAZ   aromatic  1.371  0.020  1.371
 4L1  CBB  CAZ   aromatic  1.408  0.020  1.408
 4L1  CBB  CAH   aromatic  1.390  0.020  1.390
 4L1  CAZ  CAJ   aromatic  1.390  0.020  1.390
 4L1  CAH  CAF   aromatic  1.380  0.020  1.380
 4L1  CAJ  CAU   aromatic  1.389  0.020  1.389
 4L1  CAF  CAU   aromatic  1.411  0.020  1.411
 4L1  CAU  CAX   single    1.462  0.020  1.462
 4L1  CAX  NAQ   aromatic  1.311  0.020  1.311
 4L1  CAX  NAS   aromatic  1.360  0.020  1.360
 4L1  NAQ  CBA   aromatic  1.372  0.020  1.372
 4L1  NAS  CBC   aromatic  1.371  0.020  1.371
 4L1  CBA  CBC   aromatic  1.404  0.020  1.404
 4L1  CBA  CAK   aromatic  1.391  0.020  1.391
 4L1  CBC  CAI   aromatic  1.385  0.020  1.385
 4L1  CAK  CAV   aromatic  1.394  0.020  1.394
 4L1  CAI  CAG   aromatic  1.386  0.020  1.386
 4L1  CAV  CAG   aromatic  1.412  0.020  1.412
 4L1  CAV  NBE   single    1.404  0.020  1.404
 4L1  CAN  NBE   single    1.448  0.020  1.448
 4L1  CAN  CAL   single    1.518  0.020  1.518
 4L1  NBE  CAO   single    1.456  0.020  1.456
 4L1  CAL  NBD   single    1.448  0.020  1.448
 4L1  CAO  CAM   single    1.516  0.020  1.516
 4L1  NBD  CAM   single    1.448  0.020  1.448
 4L1  NBD  CAA   single    1.444  0.020  1.444
 4L1  CAN  HAN2  single    0.970  0.020  1.090
 4L1  CAN  HAN1  single    0.970  0.020  1.090
 4L1  CAL  HAL2  single    0.970  0.020  1.090
 4L1  CAL  HAL1  single    0.970  0.020  1.090
 4L1  CAA  HAA2  single    0.970  0.020  1.090
 4L1  CAA  HAA3  single    0.970  0.020  1.090
 4L1  CAA  HAA1  single    0.970  0.020  1.090
 4L1  CAM  HAM2  single    0.970  0.020  1.090
 4L1  CAM  HAM1  single    0.970  0.020  1.090
 4L1  CAO  HAO2  single    0.970  0.020  1.090
 4L1  CAO  HAO1  single    0.970  0.020  1.090
 4L1  CAK  HAK1  single    0.930  0.020  1.080
 4L1  CAG  HAG1  single    0.930  0.020  1.080
 4L1  CAI  HAI1  single    0.930  0.020  1.080
 4L1  NAS  H2    single    0.860  0.020  1.020
 4L1  CAJ  HAJ1  single    0.930  0.020  1.080
 4L1  CAF  HAF1  single    0.930  0.020  1.080
 4L1  CAH  HAH1  single    0.930  0.020  1.080
 4L1  NAT  H4    single    0.860  0.020  1.020
 4L1  CAD  HAD1  single    0.930  0.020  1.080
 4L1  CAB  HAB1  single    0.930  0.020  1.080
 4L1  CAC  HAC1  single    0.930  0.020  1.080
 4L1  CAE  HAE1  single    0.930  0.020  1.080

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
 4L1  HAN1  CAN  HAN2  107.44  3.000
 4L1  HAN1  CAN  NBE   109.48  3.000
 4L1  HAN2  CAN  NBE   112.18  3.000
 4L1  HAN1  CAN  CAL   108.46  3.000
 4L1  HAN2  CAN  CAL   109.19  3.000
 4L1  NBE   CAN  CAL   110.00  3.000
 4L1  HAL1  CAL  HAL2  107.16  3.000
 4L1  HAL1  CAL  NBD   109.17  3.000
 4L1  HAL2  CAL  NBD   111.62  3.000
 4L1  HAL1  CAL  CAN   108.78  3.000
 4L1  HAL2  CAL  CAN   108.96  3.000
 4L1  NBD   CAL  CAN   111.04  3.000
 4L1  CAM   NBD  CAA   111.79  3.000
 4L1  CAA   NBD  CAL   111.77  3.000
 4L1  CAM   NBD  CAL   110.05  3.000
 4L1  HAA1  CAA  HAA3  107.78  3.000
 4L1  HAA1  CAA  HAA2  107.67  3.000
 4L1  HAA3  CAA  HAA2  107.91  3.000
 4L1  HAA1  CAA  NBD   113.25  3.000
 4L1  HAA3  CAA  NBD   110.03  3.000
 4L1  HAA2  CAA  NBD   110.03  3.000
 4L1  HAM1  CAM  HAM2  107.21  3.000
 4L1  HAM1  CAM  CAO   108.84  3.000
 4L1  HAM2  CAM  CAO   108.96  3.000
 4L1  HAM1  CAM  NBD   109.20  3.000
 4L1  HAM2  CAM  NBD   111.77  3.000
 4L1  CAO   CAM  NBD   110.75  3.000
 4L1  HAO1  CAO  HAO2  107.41  3.000
 4L1  HAO1  CAO  NBE   110.82  3.000
 4L1  HAO2  CAO  NBE   110.07  3.000
 4L1  HAO1  CAO  CAM   109.40  3.000
 4L1  HAO2  CAO  CAM   108.60  3.000
 4L1  NBE   CAO  CAM   110.47  3.000
 4L1  CAV   NBE  CAO   116.62  3.000
 4L1  CAO   NBE  CAN   111.31  3.000
 4L1  CAV   NBE  CAN   118.06  3.000
 4L1  CAG   CAV  CAK   119.22  3.000
 4L1  CAG   CAV  NBE   121.70  3.000
 4L1  CAK   CAV  NBE   119.07  3.000
 4L1  HAK1  CAK  CBA   119.83  3.000
 4L1  HAK1  CAK  CAV   121.16  3.000
 4L1  CBA   CAK  CAV   119.00  3.000
 4L1  HAG1  CAG  CAI   117.67  3.000
 4L1  HAG1  CAG  CAV   119.99  3.000
 4L1  CAI   CAG  CAV   122.34  3.000
 4L1  HAI1  CAI  CBC   122.11  3.000
 4L1  HAI1  CAI  CAG   120.53  3.000
 4L1  CBC   CAI  CAG   117.36  3.000
 4L1  CBA   CBC  NAS   104.74  3.000
 4L1  CBA   CBC  CAI   121.64  3.000
 4L1  NAS   CBC  CAI   133.62  3.000
 4L1  H2    NAS  CAX   126.89  3.000
 4L1  H2    NAS  CBC   125.58  3.000
 4L1  CAX   NAS  CBC   107.42  3.000
 4L1  NAQ   CBA  CBC   109.87  3.000
 4L1  CBC   CBA  CAK   120.44  3.000
 4L1  NAQ   CBA  CAK   129.67  3.000
 4L1  CAX   NAQ  CBA   105.59  3.000
 4L1  CAU   CAX  NAQ   124.30  3.000
 4L1  NAQ   CAX  NAS   112.39  3.000
 4L1  CAU   CAX  NAS   123.31  3.000
 4L1  CAF   CAU  CAJ   120.47  3.000
 4L1  CAF   CAU  CAX   121.01  3.000
 4L1  CAJ   CAU  CAX   118.52  3.000
 4L1  HAJ1  CAJ  CAZ   121.05  3.000
 4L1  HAJ1  CAJ  CAU   120.65  3.000
 4L1  CAZ   CAJ  CAU   118.29  3.000
 4L1  HAF1  CAF  CAH   117.77  3.000
 4L1  HAF1  CAF  CAU   120.21  3.000
 4L1  CAH   CAF  CAU   122.01  3.000
 4L1  HAH1  CAH  CBB   122.09  3.000
 4L1  HAH1  CAH  CAF   121.03  3.000
 4L1  CBB   CAH  CAF   116.88  3.000
 4L1  CAZ   CBB  NAT   104.76  3.000
 4L1  CAZ   CBB  CAH   122.15  3.000
 4L1  NAT   CBB  CAH   133.08  3.000
 4L1  H4    NAT  CAY   125.01  3.000
 4L1  H4    NAT  CBB   127.75  3.000
 4L1  CAY   NAT  CBB   107.24  3.000
 4L1  NAR   CAZ  CBB   109.95  3.000
 4L1  CBB   CAZ  CAJ   120.20  3.000
 4L1  NAR   CAZ  CAJ   129.85  3.000
 4L1  CAY   NAR  CAZ   105.00  3.000
 4L1  CAW   CAY  NAR   125.71  3.000
 4L1  NAR   CAY  NAT   113.04  3.000
 4L1  CAW   CAY  NAT   121.25  3.000
 4L1  CAE   CAW  NAP   123.19  3.000
 4L1  NAP   CAW  CAY   115.95  3.000
 4L1  CAE   CAW  CAY   120.86  3.000
 4L1  CAD   NAP  CAW   118.18  3.000
 4L1  HAD1  CAD  CAB   120.38  3.000
 4L1  HAD1  CAD  NAP   116.45  3.000
 4L1  CAB   CAD  NAP   123.17  3.000
 4L1  HAB1  CAB  CAC   121.41  3.000
 4L1  HAB1  CAB  CAD   120.24  3.000
 4L1  CAC   CAB  CAD   118.35  3.000
 4L1  HAC1  CAC  CAE   120.32  3.000
 4L1  HAC1  CAC  CAB   120.71  3.000
 4L1  CAE   CAC  CAB   118.97  3.000
 4L1  HAE1  CAE  CAC   121.38  3.000
 4L1  HAE1  CAE  CAW   120.48  3.000
 4L1  CAC   CAE  CAW   118.14  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
 4L1  CONST_01  NAQ   CBA  CAK  CAV   180.00   0.0  0
 4L1  CONST_02  CBC   CBA  CAK  CAV     0.00   0.0  0
 4L1  CONST_03  CBC   CAI  CAG  CAV     0.00   0.0  0
 4L1  CONST_04  CAX   NAQ  CBA  CAK   180.00   0.0  0
 4L1  CONST_05  NAS   CBC  CBA  CAK   180.00   0.0  0
 4L1  CONST_06  CAI   CBC  CBA  CAK     0.00   0.0  0
 4L1  CONST_07  CAI   CAG  CAV  CAK     0.00   0.0  0
 4L1  CONST_08  NAS   CBC  CAI  CAG   180.00   0.0  0
 4L1  CONST_09  CBA   CBC  CAI  CAG     0.00   0.0  0
 4L1  CONST_10  CBA   CAK  CAV  CAG     0.00   0.0  0
 4L1  CONST_11  CAX   NAS  CBC  CAI   180.00   0.0  0
 4L1  CONST_12  NAQ   CBA  CBC  CAI   180.00   0.0  0
 4L1  CONST_13  CAU   CAX  NAS  CBC   180.00   0.0  0
 4L1  CONST_14  NAQ   CAX  NAS  CBC     0.00   0.0  0
 4L1  CONST_15  CAX   NAQ  CBA  CBC     0.00   0.0  0
 4L1  CONST_16  CAJ   CAU  CAX  NAS   180.00   0.0  0
 4L1  CONST_17  CAF   CAU  CAX  NAS     0.00   0.0  0
 4L1  CONST_18  CBA   NAQ  CAX  NAS     0.00   0.0  0
 4L1  CONST_19  NAQ   CBA  CBC  NAS     0.00   0.0  0
 4L1  CONST_20  CAU   CAX  NAQ  CBA   180.00   0.0  0
 4L1  CONST_21  CAX   NAS  CBC  CBA     0.00   0.0  0
 4L1  CONST_22  CAJ   CAU  CAX  NAQ     0.00   0.0  0
 4L1  CONST_23  CAF   CAU  CAX  NAQ   180.00   0.0  0
 4L1  CONST_24  CAZ   CAJ  CAU  CAX   180.00   0.0  0
 4L1  CONST_25  CAH   CAF  CAU  CAX   180.00   0.0  0
 4L1  CONST_26  NAR   CAZ  CAJ  CAU   180.00   0.0  0
 4L1  CONST_27  CBB   CAZ  CAJ  CAU     0.00   0.0  0
 4L1  CONST_28  CBB   CAH  CAF  CAU     0.00   0.0  0
 4L1  CONST_29  CAY   NAR  CAZ  CAJ   180.00   0.0  0
 4L1  CONST_30  NAT   CBB  CAZ  CAJ   180.00   0.0  0
 4L1  CONST_31  CAH   CBB  CAZ  CAJ     0.00   0.0  0
 4L1  CONST_32  CAH   CAF  CAU  CAJ     0.00   0.0  0
 4L1  CONST_33  NAT   CBB  CAH  CAF   180.00   0.0  0
 4L1  CONST_34  CAZ   CBB  CAH  CAF     0.00   0.0  0
 4L1  CONST_35  CAZ   CAJ  CAU  CAF     0.00   0.0  0
 4L1  CONST_36  CAY   NAT  CBB  CAH   180.00   0.0  0
 4L1  CONST_37  NAR   CAZ  CBB  CAH   180.00   0.0  0
 4L1  CONST_38  CAW   CAY  NAT  CBB   180.00   0.0  0
 4L1  CONST_39  NAR   CAY  NAT  CBB     0.00   0.0  0
 4L1  CONST_40  CAY   NAR  CAZ  CBB     0.00   0.0  0
 4L1  CONST_41  CAE   CAW  CAY  NAT   180.00   0.0  0
 4L1  CONST_42  NAP   CAW  CAY  NAT     0.00   0.0  0
 4L1  CONST_43  CAZ   NAR  CAY  NAT     0.00   0.0  0
 4L1  CONST_44  NAR   CAZ  CBB  NAT     0.00   0.0  0
 4L1  CONST_45  CAW   CAY  NAR  CAZ   180.00   0.0  0
 4L1  CONST_46  CAY   NAT  CBB  CAZ     0.00   0.0  0
 4L1  CONST_47  CAE   CAW  CAY  NAR     0.00   0.0  0
 4L1  CONST_48  NAP   CAW  CAY  NAR   180.00   0.0  0
 4L1  CONST_49  CAC   CAE  CAW  CAY   180.00   0.0  0
 4L1  CONST_50  CAD   NAP  CAW  CAY   180.00   0.0  0
 4L1  CONST_51  CAB   CAC  CAE  CAW     0.00   0.0  0
 4L1  CONST_52  CAB   CAD  NAP  CAW     0.00   0.0  0
 4L1  CONST_53  CAC   CAB  CAD  NAP     0.00   0.0  0
 4L1  CONST_54  CAC   CAE  CAW  NAP     0.00   0.0  0
 4L1  CONST_55  CAE   CAC  CAB  CAD     0.00   0.0  0
 4L1  CONST_56  CAE   CAW  NAP  CAD     0.00   0.0  0
 4L1  CONST_57  CBA   CAK  CAV  NBE   180.00   0.0  0
 4L1  CONST_58  CAI   CAG  CAV  NBE   180.00   0.0  0
 4L1  CONST_59  HAK1  CAK  CAV  NBE     0.00   0.0  0
 4L1  CONST_60  HAG1  CAG  CAV  NBE     0.00   0.0  0
 4L1  CONST_61  HAI1  CAI  CAG  CAV   180.00   0.0  0
 4L1  CONST_62  H2    NAS  CBC  CAI     0.00   0.0  0
 4L1  CONST_63  HAJ1  CAJ  CAU  CAX     0.00   0.0  0
 4L1  CONST_64  HAF1  CAF  CAU  CAX     0.00   0.0  0
 4L1  CONST_65  HAH1  CAH  CAF  CAU   180.00   0.0  0
 4L1  CONST_66  H4    NAT  CBB  CAH     0.00   0.0  0
 4L1  CONST_67  HAE1  CAE  CAW  CAY     0.00   0.0  0
 4L1  CONST_68  HAC1  CAC  CAE  CAW   180.00   0.0  0
 4L1  CONST_69  HAD1  CAD  NAP  CAW   180.00   0.0  0
 4L1  CONST_70  HAB1  CAB  CAD  NAP   180.00   0.0  0
 4L1  Var_01    CAK   CAV  NBE  CAN   166.60  30.0  3
 4L1  Var_02    CAM   CAO  NBE  CAN   -56.31  30.0  1
 4L1  Var_03    CAM   NBD  CAL  CAN    58.18  30.0  1
 4L1  Var_04    CAV   NBE  CAN  CAL  -164.84  30.0  1
 4L1  Var_05    CAO   CAM  NBD  CAL   -57.72  30.0  1
 4L1  Var_06    NBE   CAN  CAL  NBD   -57.39  30.0  1
 4L1  Var_07    NBE   CAO  CAM  NBD    56.75  30.0  1
 4L1  Var_08    HAA2  CAA  NBD  CAL    58.80  30.0  3

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
 4L1  plan-1  CAY   0.020
 4L1  plan-1  CAW   0.020
 4L1  plan-1  NAP   0.020
 4L1  plan-1  CAD   0.020
 4L1  plan-1  CAB   0.020
 4L1  plan-1  CAC   0.020
 4L1  plan-1  CAE   0.020
 4L1  plan-1  HAD1  0.020
 4L1  plan-1  HAB1  0.020
 4L1  plan-1  HAC1  0.020
 4L1  plan-1  HAE1  0.020
 4L1  plan-2  NBE   0.020
 4L1  plan-2  CAV   0.020
 4L1  plan-2  CAK   0.020
 4L1  plan-2  CAG   0.020
 4L1  plan-2  CAI   0.020
 4L1  plan-2  CBC   0.020
 4L1  plan-2  NAS   0.020
 4L1  plan-2  CBA   0.020
 4L1  plan-2  NAQ   0.020
 4L1  plan-2  CAX   0.020
 4L1  plan-2  CAU   0.020
 4L1  plan-2  HAK1  0.020
 4L1  plan-2  HAG1  0.020
 4L1  plan-2  HAI1  0.020
 4L1  plan-2  H2    0.020
 4L1  plan-3  CAX   0.020
 4L1  plan-3  CAU   0.020
 4L1  plan-3  CAJ   0.020
 4L1  plan-3  CAF   0.020
 4L1  plan-3  CAH   0.020
 4L1  plan-3  CBB   0.020
 4L1  plan-3  NAT   0.020
 4L1  plan-3  CAZ   0.020
 4L1  plan-3  NAR   0.020
 4L1  plan-3  CAY   0.020
 4L1  plan-3  CAW   0.020
 4L1  plan-3  HAJ1  0.020
 4L1  plan-3  HAF1  0.020
 4L1  plan-3  HAH1  0.020
 4L1  plan-3  H4    0.020

