# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:58:57 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc(Cl)c(NCc3cccc(NC(=O)C=C)c3)n2)N4CCN(C)CC4
#
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
 4LH  4LH  N-(3-{[(5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]methyl}phenyl)prop-2-enamide  ligand  66  36  .  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_4LH
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
 4LH  C2   C   CR6   0   0.588  -0.2699   2.0360   1.1847
 4LH  C4   C   CR6   0   0.636  -2.2161   3.1229   1.6934
 4LH  C5   C   CR6   0  -0.239  -1.7296   4.2434   0.9769
 4LH  C6   C   CR16  0   0.010  -0.4935   4.1298   0.3966
 4LH  CAP  C   C2    0  -0.467  -3.1583  -4.5566  -2.4126
 4LH  CAQ  C   C1    0  -0.333  -3.0496  -3.6276  -1.4702
 4LH  CBE  C   C     0   0.541  -4.1699  -2.7043  -1.1554
 4LH  OAE  O   O     0  -0.467  -5.2464  -2.7575  -1.7255
 4LH  CBH  C   CR6   0   0.402  -4.6423  -0.7773   0.3551
 4LH  CAN  C   CR16  0  -0.397  -4.0295   0.0224   1.3229
 4LH  CAJ  C   CR16  0  -0.327  -5.9603  -0.5072  -0.0151
 4LH  CAH  C   CR16  0  -0.233  -6.6296   0.5497   0.5879
 4LH  CAI  C   CR16  0  -0.319  -6.0165   1.3431   1.5437
 4LH  CBF  C   CR6   0   0.137  -4.7009   1.0807   1.9162
 4LH  CAV  C   CH2   0  -0.401  -4.0004   1.9639   2.9203
 4LH  NAZ  N   NH1   0  -0.650  -3.4074   3.1350   2.3070
 4LH  N3   N   N     0  -0.526  -1.4646   2.0352   1.7786
 4LH  CL5  CL  CL    0  -0.127  -2.6629   5.6925   0.8367
 4LH  N1   N   N     0  -0.481   0.2581   3.0358   0.4856
 4LH  NBB  N   NH1   0  -0.746   0.4290   0.8835   1.3327
 4LH  CBK  C   CR6   0   0.234   1.6872   0.5595   0.8121
 4LH  CBL  C   CR6   0   0.362   1.8899  -0.7447   0.3243
 4LH  CAO  C   CR16  0  -0.487   3.1297  -1.1331  -0.1538
 4LH  OBC  O   O2    0  -0.472   0.8117  -1.5533   0.3648
 4LH  CAA  C   CH3   0  -0.445   0.9578  -2.9035  -0.0223
 4LH  CAL  C   CR16  0  -0.268   2.7630   1.4292   0.8002
 4LH  CAK  C   CR16  0  -0.391   4.0090   1.0451   0.3183
 4LH  CBI  C   CR6   0   0.385   4.2186  -0.2463  -0.1651
 4LH  NBP  N   NT    0  -0.518   5.4462  -0.6728  -0.6765
 4LH  CAT  C   CH2   0  -0.313   6.5049   0.3115  -0.7834
 4LH  CAR  C   CH2   0  -0.279   7.6380  -0.2151  -1.6448
 4LH  NBO  N   NT    0  -0.412   8.1537  -1.4613  -1.1222
 4LH  CAB  C   CH3   0  -0.518   9.2874  -1.9364  -1.8808
 4LH  CAS  C   CH2   0  -0.283   7.0924  -2.4430  -1.0667
 4LH  CAU  C   CH2   0  -0.307   5.9527  -1.9526  -0.1969
 4LH  H1   H   HCR6  0   0.281  -0.0850   4.9593  -0.1709
 4LH  H2   H   H     0   0.267  -2.3373  -5.2227  -2.6371
 4LH  H3   H   H     0   0.264  -4.0660  -4.6808  -2.9883
 4LH  H5   H   H     0   0.263  -2.1273  -3.5291  -0.9084
 4LH  H7   H   HNH1  0   0.407  -2.9355  -1.8746   0.2047
 4LH  H8   H   HCR6  0   0.263  -3.0048  -0.1765   1.6144
 4LH  H9   H   HCR6  0   0.281  -6.4667  -1.1046  -0.7542
 4LH  H10  H   HCR6  0   0.259  -7.6539   0.7490   0.3004
 4LH  H11  H   HCR6  0   0.252  -6.5617   2.1589   2.0029
 4LH  H12  H   HCH2  0   0.279  -4.7096   2.3188   3.6674
 4LH  H13  H   HCH2  0   0.271  -3.2253   1.4085   3.4459
 4LH  H14  H   HNH1  0   0.398  -4.0052   3.9329   2.1669
 4LH  H15  H   HNH1  0   0.397  -0.0779   0.1466   1.7973
 4LH  H16  H   HCR6  0   0.282   3.2551  -2.1280  -0.5578
 4LH  H17  H   HCH3  0   0.261  -0.0019  -3.3819   0.1584
 4LH  H18  H   HCH3  0   0.232   1.2060  -3.0010  -1.0821
 4LH  H19  H   HCH3  0   0.234   1.7181  -3.4188   0.5698
 4LH  H20  H   HCR6  0   0.261   2.6413   2.4304   1.1871
 4LH  H21  H   HCR6  0   0.264   4.8104   1.7680   0.3591
 4LH  H22  H   HCH2  0   0.250   6.1175   1.2161  -1.2538
 4LH  H23  H   HCH2  0   0.211   6.9007   0.5961   0.2036
 4LH  H24  H   HCH2  0   0.193   7.2799  -0.3236  -2.6838
 4LH  H25  H   HCH2  0   0.241   8.4373   0.5295  -1.6569
 4LH  H27  H   HCH3  0   0.234  10.0838  -1.1909  -1.8694
 4LH  H28  H   HCH3  0   0.233   9.6790  -2.8510  -1.4327
 4LH  H29  H   HCH3  0   0.192   9.0467  -2.1541  -2.9331
 4LH  H30  H   HCH2  0   0.193   6.7043  -2.6844  -2.0718
 4LH  H31  H   HCH2  0   0.240   7.4794  -3.3712  -0.6397
 4LH  H32  H   HCH2  0   0.215   6.2991  -1.8666   0.8437
 4LH  H33  H   HCH2  0   0.253   5.1663  -2.7037  -0.2149
 4LH  NBA  N   NH1   0  -0.758  -3.8654  -1.8087  -0.1804

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
 4LH  CAP  CAQ  double    1.328  0.020  1.328
 4LH  CAQ  CBE  single    1.486  0.020  1.486
 4LH  NBA  CBE  single    1.358  0.020  1.358
 4LH  NBA  CBH  single    1.398  0.020  1.398
 4LH  CAJ  CBH  aromatic  1.395  0.020  1.395
 4LH  CAJ  CAH  aromatic  1.389  0.020  1.389
 4LH  CBE  OAE  double    1.219  0.020  1.219
 4LH  CBH  CAN  aromatic  1.397  0.020  1.397
 4LH  CAH  CAI  aromatic  1.385  0.020  1.385
 4LH  CAN  CBF  aromatic  1.387  0.020  1.387
 4LH  CAI  CBF  aromatic  1.392  0.020  1.392
 4LH  CBF  CAV  single    1.510  0.020  1.510
 4LH  CAS  CAU  single    1.515  0.020  1.515
 4LH  CAS  NBO  single    1.447  0.020  1.447
 4LH  CAU  NBP  single    1.458  0.020  1.458
 4LH  CAT  NBP  single    1.450  0.020  1.450
 4LH  CAT  CAR  single    1.518  0.020  1.518
 4LH  NBO  CAR  single    1.446  0.020  1.446
 4LH  NBO  CAB  single    1.444  0.020  1.444
 4LH  CAV  NAZ  single    1.449  0.020  1.449
 4LH  NBP  CBI  single    1.397  0.020  1.397
 4LH  CAK  CBI  aromatic  1.395  0.020  1.395
 4LH  CAK  CAL  aromatic  1.390  0.020  1.390
 4LH  CBI  CAO  aromatic  1.404  0.020  1.404
 4LH  CAL  CBK  aromatic  1.383  0.020  1.383
 4LH  NAZ  C4   single    1.340  0.020  1.340
 4LH  C4   N3   aromatic  1.325  0.020  1.325
 4LH  C4   C5   aromatic  1.416  0.020  1.416
 4LH  N3   C2   aromatic  1.334  0.020  1.334
 4LH  CL5  C5   single    1.729  0.020  1.729
 4LH  CAO  CBL  aromatic  1.384  0.020  1.384
 4LH  CBK  CBL  aromatic  1.407  0.020  1.407
 4LH  CBK  NBB  single    1.400  0.020  1.400
 4LH  C5   C6   aromatic  1.370  0.020  1.370
 4LH  C2   NBB  single    1.356  0.020  1.356
 4LH  C2   N1   aromatic  1.329  0.020  1.329
 4LH  CBL  OBC  single    1.348  0.020  1.348
 4LH  C6   N1   aromatic  1.330  0.020  1.330
 4LH  OBC  CAA  single    1.412  0.020  1.412
 4LH  C6   H1   single    0.930  0.020  1.080
 4LH  CAP  H2   single    0.930  0.020  1.080
 4LH  CAP  H3   single    0.930  0.020  1.080
 4LH  CAQ  H5   single    0.930  0.020  1.080
 4LH  NBA  H7   single    0.860  0.020  1.020
 4LH  CAN  H8   single    0.930  0.020  1.080
 4LH  CAJ  H9   single    0.930  0.020  1.080
 4LH  CAH  H10  single    0.930  0.020  1.080
 4LH  CAI  H11  single    0.930  0.020  1.080
 4LH  CAV  H12  single    0.970  0.020  1.090
 4LH  CAV  H13  single    0.970  0.020  1.090
 4LH  NAZ  H14  single    0.860  0.020  1.020
 4LH  NBB  H15  single    0.860  0.020  1.020
 4LH  CAO  H16  single    0.930  0.020  1.080
 4LH  CAA  H17  single    0.970  0.020  1.090
 4LH  CAA  H18  single    0.970  0.020  1.090
 4LH  CAA  H19  single    0.970  0.020  1.090
 4LH  CAL  H20  single    0.930  0.020  1.080
 4LH  CAK  H21  single    0.930  0.020  1.080
 4LH  CAT  H22  single    0.970  0.020  1.090
 4LH  CAT  H23  single    0.970  0.020  1.090
 4LH  CAR  H24  single    0.970  0.020  1.090
 4LH  CAR  H25  single    0.970  0.020  1.090
 4LH  CAB  H27  single    0.970  0.020  1.090
 4LH  CAB  H28  single    0.970  0.020  1.090
 4LH  CAB  H29  single    0.970  0.020  1.090
 4LH  CAS  H30  single    0.970  0.020  1.090
 4LH  CAS  H31  single    0.970  0.020  1.090
 4LH  CAU  H32  single    0.970  0.020  1.090
 4LH  CAU  H33  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
 4LH  NBB  C2   N1   119.47  3.000
 4LH  N1   C2   N3   126.17  3.000
 4LH  NBB  C2   N3   114.36  3.000
 4LH  N3   C4   NAZ  118.83  3.000
 4LH  N3   C4   C5   119.16  3.000
 4LH  NAZ  C4   C5   122.00  3.000
 4LH  CL5  C5   C6   121.47  3.000
 4LH  C6   C5   C4   117.30  3.000
 4LH  CL5  C5   C4   121.24  3.000
 4LH  H1   C6   N1   116.81  3.000
 4LH  H1   C6   C5   119.85  3.000
 4LH  N1   C6   C5   123.33  3.000
 4LH  H3   CAP  H2   117.12  3.000
 4LH  H3   CAP  CAQ  121.78  3.000
 4LH  H2   CAP  CAQ  121.10  3.000
 4LH  H5   CAQ  CBE  118.37  3.000
 4LH  H5   CAQ  CAP  120.05  3.000
 4LH  CBE  CAQ  CAP  121.57  3.000
 4LH  NBA  CBE  OAE  124.22  3.000
 4LH  OAE  CBE  CAQ  122.66  3.000
 4LH  NBA  CBE  CAQ  113.13  3.000
 4LH  CAJ  CBH  CAN  119.16  3.000
 4LH  CAN  CBH  NBA  116.36  3.000
 4LH  CAJ  CBH  NBA  124.48  3.000
 4LH  H8   CAN  CBF  118.87  3.000
 4LH  H8   CAN  CBH  119.73  3.000
 4LH  CBF  CAN  CBH  121.39  3.000
 4LH  H9   CAJ  CAH  119.58  3.000
 4LH  H9   CAJ  CBH  121.25  3.000
 4LH  CAH  CAJ  CBH  119.17  3.000
 4LH  H10  CAH  CAI  119.78  3.000
 4LH  H10  CAH  CAJ  118.74  3.000
 4LH  CAI  CAH  CAJ  121.48  3.000
 4LH  H11  CAI  CBF  120.27  3.000
 4LH  H11  CAI  CAH  120.06  3.000
 4LH  CBF  CAI  CAH  119.66  3.000
 4LH  CAV  CBF  CAI  120.41  3.000
 4LH  CAV  CBF  CAN  120.42  3.000
 4LH  CAI  CBF  CAN  119.14  3.000
 4LH  H13  CAV  H12  107.37  3.000
 4LH  H13  CAV  NAZ  108.98  3.000
 4LH  H12  CAV  NAZ  107.06  3.000
 4LH  H13  CAV  CBF  110.67  3.000
 4LH  H12  CAV  CBF  110.16  3.000
 4LH  NAZ  CAV  CBF  112.41  3.000
 4LH  H14  NAZ  CAV  117.16  3.000
 4LH  H14  NAZ  C4   118.11  3.000
 4LH  CAV  NAZ  C4   123.39  3.000
 4LH  C4   N3   C2   118.61  3.000
 4LH  C6   N1   C2   115.42  3.000
 4LH  H15  NBB  CBK  117.02  3.000
 4LH  H15  NBB  C2   114.36  3.000
 4LH  CBK  NBB  C2   128.28  3.000
 4LH  CAL  CBK  CBL  117.89  3.000
 4LH  CBL  CBK  NBB  118.23  3.000
 4LH  CAL  CBK  NBB  123.82  3.000
 4LH  OBC  CBL  CAO  123.94  3.000
 4LH  OBC  CBL  CBK  115.49  3.000
 4LH  CAO  CBL  CBK  120.58  3.000
 4LH  H16  CAO  CBI  119.22  3.000
 4LH  H16  CAO  CBL  119.41  3.000
 4LH  CBI  CAO  CBL  121.34  3.000
 4LH  CAA  OBC  CBL  118.85  3.000
 4LH  H19  CAA  H18  108.99  3.000
 4LH  H19  CAA  H17  108.45  3.000
 4LH  H18  CAA  H17  108.80  3.000
 4LH  H19  CAA  OBC  111.98  3.000
 4LH  H18  CAA  OBC  112.00  3.000
 4LH  H17  CAA  OBC  106.49  3.000
 4LH  H20  CAL  CAK  118.77  3.000
 4LH  H20  CAL  CBK  119.47  3.000
 4LH  CAK  CAL  CBK  121.75  3.000
 4LH  H21  CAK  CBI  121.42  3.000
 4LH  H21  CAK  CAL  117.84  3.000
 4LH  CBI  CAK  CAL  120.71  3.000
 4LH  NBP  CBI  CAK  122.81  3.000
 4LH  CAK  CBI  CAO  117.73  3.000
 4LH  NBP  CBI  CAO  119.45  3.000
 4LH  CAU  NBP  CAT  111.51  3.000
 4LH  CAT  NBP  CBI  117.49  3.000
 4LH  CAU  NBP  CBI  116.94  3.000
 4LH  H23  CAT  H22  107.46  3.000
 4LH  H23  CAT  CAR  109.28  3.000
 4LH  H22  CAT  CAR  107.95  3.000
 4LH  H23  CAT  NBP  111.84  3.000
 4LH  H22  CAT  NBP  109.60  3.000
 4LH  CAR  CAT  NBP  110.58  3.000
 4LH  H25  CAR  H24  107.09  3.000
 4LH  H25  CAR  NBO  109.29  3.000
 4LH  H24  CAR  NBO  111.77  3.000
 4LH  H25  CAR  CAT  108.42  3.000
 4LH  H24  CAR  CAT  109.03  3.000
 4LH  NBO  CAR  CAT  111.11  3.000
 4LH  CAS  NBO  CAB  111.88  3.000
 4LH  CAB  NBO  CAR  111.93  3.000
 4LH  CAS  NBO  CAR  109.69  3.000
 4LH  H29  CAB  H28  107.77  3.000
 4LH  H29  CAB  H27  107.74  3.000
 4LH  H28  CAB  H27  107.85  3.000
 4LH  H29  CAB  NBO  113.28  3.000
 4LH  H28  CAB  NBO  109.98  3.000
 4LH  H27  CAB  NBO  110.04  3.000
 4LH  H31  CAS  H30  107.13  3.000
 4LH  H31  CAS  CAU  108.48  3.000
 4LH  H30  CAS  CAU  109.20  3.000
 4LH  H31  CAS  NBO  109.37  3.000
 4LH  H30  CAS  NBO  111.80  3.000
 4LH  CAU  CAS  NBO  110.74  3.000
 4LH  H33  CAU  H32  107.29  3.000
 4LH  H33  CAU  CAS  108.11  3.000
 4LH  H32  CAU  CAS  109.35  3.000
 4LH  H33  CAU  NBP  110.47  3.000
 4LH  H32  CAU  NBP  110.61  3.000
 4LH  CAS  CAU  NBP  110.90  3.000
 4LH  H7   NBA  CBH  114.48  3.000
 4LH  H7   NBA  CBE  115.95  3.000
 4LH  CBH  NBA  CBE  129.55  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
 4LH  CONST_01  C5   C4   N3   C2      0.00   0.0  0
 4LH  CONST_02  C5   C6   N1   C2      0.00   0.0  0
 4LH  CONST_03  N1   C2   N3   C4      0.00   0.0  0
 4LH  CONST_04  N1   C6   C5   C4      0.00   0.0  0
 4LH  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 4LH  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 4LH  CONST_07  CAI  CAH  CAJ  CBH     0.00   0.0  0
 4LH  CONST_08  CAI  CBF  CAN  CBH     0.00   0.0  0
 4LH  CONST_09  CAH  CAJ  CBH  CAN     0.00   0.0  0
 4LH  CONST_10  CAH  CAI  CBF  CAN     0.00   0.0  0
 4LH  CONST_11  CBF  CAN  CBH  CAJ     0.00   0.0  0
 4LH  CONST_12  CBF  CAI  CAH  CAJ     0.00   0.0  0
 4LH  CONST_13  CBI  CAK  CAL  CBK     0.00   0.0  0
 4LH  CONST_14  CBI  CAO  CBL  CBK     0.00   0.0  0
 4LH  CONST_15  CAK  CBI  CAO  CBL     0.00   0.0  0
 4LH  CONST_16  CAK  CAL  CBK  CBL     0.00   0.0  0
 4LH  CONST_17  CAL  CAK  CBI  CAO     0.00   0.0  0
 4LH  CONST_18  CAL  CBK  CBL  CAO     0.00   0.0  0
 4LH  CONST_19  NBP  CBI  CAO  CBL   180.00   0.0  0
 4LH  CONST_20  NBP  CBI  CAK  CAL   180.00   0.0  0
 4LH  CONST_21  NAZ  C4   N3   C2    180.00   0.0  0
 4LH  CONST_22  NBB  C2   N3   C4    180.00   0.0  0
 4LH  CONST_23  NAZ  C4   C5   C6    180.00   0.0  0
 4LH  CONST_24  NBB  C2   N1   C6    180.00   0.0  0
 4LH  CONST_25  CAH  CAJ  CBH  NBA   180.00   0.0  0
 4LH  CONST_26  CBF  CAN  CBH  NBA   180.00   0.0  0
 4LH  CONST_27  CAV  CBF  CAN  CBH   180.00   0.0  0
 4LH  CONST_28  CAV  CBF  CAI  CAH   180.00   0.0  0
 4LH  CONST_29  CL5  C5   C4   N3    180.00   0.0  0
 4LH  CONST_30  N1   C6   C5   CL5   180.00   0.0  0
 4LH  CONST_31  CAK  CAL  CBK  NBB   180.00   0.0  0
 4LH  CONST_32  CAO  CBL  CBK  NBB   180.00   0.0  0
 4LH  CONST_33  CBI  CAO  CBL  OBC   180.00   0.0  0
 4LH  CONST_34  CAL  CBK  CBL  OBC   180.00   0.0  0
 4LH  CONST_35  H1   C6   N1   C2    180.00   0.0  0
 4LH  CONST_36  H10  CAH  CAJ  CBH   180.00   0.0  0
 4LH  CONST_37  H9   CAJ  CBH  CAN   180.00   0.0  0
 4LH  CONST_38  H11  CAI  CBF  CAN   180.00   0.0  0
 4LH  CONST_39  H8   CAN  CBH  CAJ   180.00   0.0  0
 4LH  CONST_40  H21  CAK  CAL  CBK   180.00   0.0  0
 4LH  CONST_41  H16  CAO  CBL  CBK   180.00   0.0  0
 4LH  CONST_42  H20  CAL  CBK  CBL   180.00   0.0  0
 4LH  CONST_43  CAV  NAZ  C4   C5    180.00   0.0  0
 4LH  CONST_44  CAJ  CBH  NBA  CBE     0.00   0.0  0
 4LH  CONST_45  CAN  CBH  NBA  CBE   180.00   0.0  0
 4LH  CONST_46  N3   C4   NAZ  CAV     0.00   0.0  0
 4LH  CONST_47  H14  NAZ  C4   C5      0.00   0.0  0
 4LH  CONST_48  H7   NBA  CBH  CAN     0.00   0.0  0
 4LH  CONST_49  CBH  NBA  CBE  CAQ   180.00   0.0  0
 4LH  CONST_50  CBH  NBA  CBE  OAE     0.00   0.0  0
 4LH  Var_01    CAU  NBP  CBI  CAO   -48.88  30.0  2
 4LH  Var_02    CAS  CAU  NBP  CBI   166.14  30.0  1
 4LH  Var_03    CAR  CAT  NBP  CBI  -166.59  30.0  1
 4LH  Var_04    NBO  CAS  CAU  NBP    56.68  30.0  1
 4LH  Var_05    NBO  CAR  CAT  NBP   -56.83  30.0  1
 4LH  Var_06    CAS  NBO  CAR  CAT    58.77  30.0  1
 4LH  Var_07    CAU  CAS  NBO  CAR   -58.58  30.0  1
 4LH  Var_08    CAL  CBK  NBB  C2     42.69  30.0  3
 4LH  Var_09    CBK  NBB  C2   N3    178.49  30.0  2
 4LH  Var_10    CBF  CAV  NAZ  C4    -82.02  30.0  1
 4LH  Var_11    NAZ  CAV  CBF  CAN    93.20  30.0  2
 4LH  Var_12    H27  CAB  NBO  CAR    58.70  30.0  3
 4LH  Var_13    H17  CAA  OBC  CBL   175.77  30.0  3
 4LH  Var_14    NBA  CBE  CAQ  CAP  -178.92  30.0  2
 4LH  Var_15    H2   CAP  CAQ  CBE   179.84   0.0  2

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
 4LH  plan-1  C2   0.020
 4LH  plan-1  C4   0.020
 4LH  plan-1  C5   0.020
 4LH  plan-1  C6   0.020
 4LH  plan-1  NAZ  0.020
 4LH  plan-1  N3   0.020
 4LH  plan-1  CL5  0.020
 4LH  plan-1  N1   0.020
 4LH  plan-1  NBB  0.020
 4LH  plan-1  H1   0.020
 4LH  plan-2  CBH  0.020
 4LH  plan-2  CAN  0.020
 4LH  plan-2  CAJ  0.020
 4LH  plan-2  CAH  0.020
 4LH  plan-2  CAI  0.020
 4LH  plan-2  CBF  0.020
 4LH  plan-2  CAV  0.020
 4LH  plan-2  H8   0.020
 4LH  plan-2  H9   0.020
 4LH  plan-2  H10  0.020
 4LH  plan-2  H11  0.020
 4LH  plan-2  NBA  0.020
 4LH  plan-3  NBB  0.020
 4LH  plan-3  CBK  0.020
 4LH  plan-3  CBL  0.020
 4LH  plan-3  CAO  0.020
 4LH  plan-3  OBC  0.020
 4LH  plan-3  CAL  0.020
 4LH  plan-3  CAK  0.020
 4LH  plan-3  CBI  0.020
 4LH  plan-3  NBP  0.020
 4LH  plan-3  H16  0.020
 4LH  plan-3  H20  0.020
 4LH  plan-3  H21  0.020
 4LH  plan-4  CAQ  0.020
 4LH  plan-4  CBE  0.020
 4LH  plan-4  OAE  0.020
 4LH  plan-4  CBH  0.020
 4LH  plan-4  H7   0.020
 4LH  plan-4  NBA  0.020
 4LH  plan-5  C4   0.020
 4LH  plan-5  CAV  0.020
 4LH  plan-5  NAZ  0.020
 4LH  plan-5  H14  0.020
 4LH  plan-6  CAP  0.020
 4LH  plan-6  CAQ  0.020
 4LH  plan-6  CBE  0.020
 4LH  plan-6  H2   0.020
 4LH  plan-6  H3   0.020
 4LH  plan-6  H5   0.020

