# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 06:31:56 2020
#   Inital geometry file: a 148 line input string
#   Ligand name: N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C2(CCOCC2)CNC(=O)c3ccc(NC(=O)c4oc(C)nc4)cc3Cl
#
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
 1TC  1TC  N-[3-chloranyl-4-[[4-(4-methoxyphenyl)oxan-4-yl]methylcarbamoyl]phenyl]-2-methyl-1,3-oxazole-5-carboxamide  ligand  60  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1TC
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
 1TC  CAZ   C   CH3   0  -0.757   7.4966  -3.2439  -1.8806
 1TC  CAY   C   CR5   0   0.498   7.3118  -2.0297  -1.0605
 1TC  OBA   O   O     0  -0.418   6.0649  -1.5973  -0.8371
 1TC  NAX   N   N     0  -0.427   8.2125  -1.2860  -0.5045
 1TC  CAW   C   CR15  0  -0.157   7.5179  -0.2913   0.1313
 1TC  CAV   C   CR5   0   0.184   6.1944  -0.4819  -0.0728
 1TC  CAT   C   C     0   0.484   5.0274   0.2775   0.3823
 1TC  OAU   O   O     0  -0.451   5.1849   1.2702   1.0706
 1TC  NAS   N   NH1   0  -0.762   3.8272  -0.2138  -0.0207
 1TC  CAR   C   CR6   0   0.389   2.5502   0.2604   0.2678
 1TC  CAQ   C   CR16  0  -0.265   2.2927   1.4050   1.0227
 1TC  CAO   C   CR6   0  -0.072   0.9787   1.7719   1.2636
 1TC  CLA   CL  CL    0  -0.113   0.7061   3.2101   2.1895
 1TC  CBB   C   CR16  0  -0.337   1.4777  -0.4723  -0.2458
 1TC  CBC   C   CR16  0  -0.266   0.1797  -0.0707  -0.0063
 1TC  CAN   C   CR6   0  -0.008  -0.0995   1.0577   0.7602
 1TC  CAL   C   C     0   0.505  -1.5200   1.4052   1.0818
 1TC  OAM   O   O     0  -0.468  -1.9228   1.4178   2.2331
 1TC  NAK   N   NH1   0  -0.618  -2.2754   1.6666   0.0042
 1TC  CAJ   C   CH2   0  -0.269  -3.7083   1.8354   0.0441
 1TC  CAI   C   CT    0  -0.204  -4.4540   0.7125  -0.7103
 1TC  CBD   C   CH2   0  -0.473  -4.2243   0.8262  -2.2257
 1TC  CBE   C   CH2   0  -0.183  -4.9106   2.0381  -2.8373
 1TC  OBF   O   O2    0  -0.480  -6.2957   2.0463  -2.5774
 1TC  CBG   C   CH2   0  -0.188  -6.5628   2.0681  -1.1936
 1TC  CBH   C   CH2   0  -0.438  -5.9703   0.8631  -0.4779
 1TC  CAF   C   CR6   0   0.176  -3.9675  -0.6191  -0.1563
 1TC  CAE   C   CR16  0  -0.271  -4.2116  -0.9504   1.1801
 1TC  CAD   C   CR16  0  -0.333  -3.7620  -2.1322   1.7336
 1TC  CAC   C   CR6   0   0.366  -3.0307  -3.0382   0.9624
 1TC  OAB   O   O2    0  -0.473  -2.6275  -4.1664   1.5806
 1TC  CAA   C   CH3   0  -0.435  -1.8866  -5.1101   0.8347
 1TC  CAH   C   CR16  0  -0.369  -2.7687  -2.7282  -0.3660
 1TC  CAG   C   CR16  0  -0.331  -3.2371  -1.5318  -0.9045
 1TC  HAZ1  H   HCH3  0   0.277   7.1229  -3.0903  -2.8936
 1TC  HAZ2  H   HCH3  0   0.274   8.5535  -3.4885  -1.9331
 1TC  HAZ3  H   HCH3  0   0.277   6.9603  -4.0911  -1.4531
 1TC  HAW   H   HCR5  0   0.289   8.0062   0.4910   0.6892
 1TC  HAS   H   HNH1  0   0.429   3.8416  -1.0482  -0.5895
 1TC  HAQ   H   HCR6  0   0.307   3.0937   2.0058   1.4195
 1TC  HBB   H   HCR6  0   0.283   1.6620  -1.3630  -0.8339
 1TC  HBC   H   HCR6  0   0.289  -0.6383  -0.6594  -0.4036
 1TC  HAK   H   HNH1  0   0.406  -1.8190   1.7010  -0.8933
 1TC  HAJ1  H   HCH2  0   0.264  -4.0139   1.8402   1.0892
 1TC  HAJ2  H   HCH2  0   0.259  -3.9643   2.8177  -0.3570
 1TC  HBD1  H   HCH2  0   0.238  -3.1598   0.8632  -2.4782
 1TC  HBD2  H   HCH2  0   0.248  -4.6199  -0.0691  -2.7143
 1TC  HBH1  H   HCH2  0   0.244  -6.4690  -0.0439  -0.8321
 1TC  HBH2  H   HCH2  0   0.241  -6.1974   0.9505   0.5876
 1TC  HBE1  H   HCH2  0   0.202  -4.4488   2.9722  -2.4848
 1TC  HBE2  H   HCH2  0   0.243  -4.7885   2.0164  -3.9216
 1TC  HBG1  H   HCH2  0   0.204  -6.1933   3.0029  -0.7473
 1TC  HBG2  H   HCH2  0   0.241  -7.6479   2.0680  -1.0769
 1TC  HAE   H   HCR6  0   0.246  -4.7643  -0.2712   1.8178
 1TC  HAG   H   HCR6  0   0.260  -3.0017  -1.3310  -1.9410
 1TC  HAD   H   HCR6  0   0.257  -3.9698  -2.3598   2.7720
 1TC  HAH   H   HCR6  0   0.275  -2.1994  -3.3929  -1.0017
 1TC  HAA1  H   HCH3  0   0.227  -2.4512  -5.4867  -0.0221
 1TC  HAA2  H   HCH3  0   0.226  -0.9394  -4.6971   0.4769
 1TC  HAA3  H   HCH3  0   0.259  -1.6751  -5.9396   1.5052

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
 1TC  CAZ  CAY   single    1.477  0.020  1.477
 1TC  CAY  OBA   aromatic  1.338  0.020  1.338
 1TC  CAY  NAX   aromatic  1.294  0.020  1.294
 1TC  OBA  CAV   aromatic  1.358  0.020  1.358
 1TC  NAX  CAW   aromatic  1.370  0.020  1.370
 1TC  CAW  CAV   aromatic  1.353  0.020  1.353
 1TC  CAV  CAT   single    1.465  0.020  1.465
 1TC  CAT  OAU   double    1.218  0.020  1.218
 1TC  CAT  NAS   single    1.358  0.020  1.358
 1TC  NAS  CAR   single    1.392  0.020  1.392
 1TC  CAR  CAQ   aromatic  1.395  0.020  1.395
 1TC  CAR  CBB   aromatic  1.397  0.020  1.397
 1TC  CAQ  CAO   aromatic  1.385  0.020  1.385
 1TC  CAO  CLA   single    1.732  0.020  1.732
 1TC  CAO  CAN   aromatic  1.388  0.020  1.388
 1TC  CBB  CBC   aromatic  1.380  0.020  1.380
 1TC  CBC  CAN   aromatic  1.392  0.020  1.392
 1TC  CAN  CAL   single    1.497  0.020  1.497
 1TC  CAL  OAM   double    1.220  0.020  1.220
 1TC  CAL  NAK   single    1.342  0.020  1.342
 1TC  NAK  CAJ   single    1.443  0.020  1.443
 1TC  CAJ  CAI   single    1.545  0.020  1.545
 1TC  CAI  CBD   single    1.537  0.020  1.537
 1TC  CAI  CBH   single    1.541  0.020  1.541
 1TC  CAI  CAF   single    1.522  0.020  1.522
 1TC  CBD  CBE   single    1.521  0.020  1.521
 1TC  CBE  OBF   single    1.409  0.020  1.409
 1TC  OBF  CBG   single    1.410  0.020  1.410
 1TC  CBG  CBH   single    1.522  0.020  1.522
 1TC  CAF  CAE   aromatic  1.398  0.020  1.398
 1TC  CAF  CAG   aromatic  1.388  0.020  1.388
 1TC  CAE  CAD   aromatic  1.380  0.020  1.380
 1TC  CAD  CAC   aromatic  1.397  0.020  1.397
 1TC  CAC  OAB   single    1.348  0.020  1.348
 1TC  CAC  CAH   aromatic  1.389  0.020  1.389
 1TC  OAB  CAA   single    1.413  0.020  1.413
 1TC  CAH  CAG   aromatic  1.393  0.020  1.393
 1TC  CAZ  HAZ1  single    0.970  0.020  1.090
 1TC  CAZ  HAZ2  single    0.970  0.020  1.090
 1TC  CAZ  HAZ3  single    0.970  0.020  1.090
 1TC  CAW  HAW   single    0.930  0.020  1.080
 1TC  NAS  HAS   single    0.860  0.020  1.020
 1TC  CAQ  HAQ   single    0.930  0.020  1.080
 1TC  CBB  HBB   single    0.930  0.020  1.080
 1TC  CBC  HBC   single    0.930  0.020  1.080
 1TC  NAK  HAK   single    0.860  0.020  1.020
 1TC  CAJ  HAJ1  single    0.970  0.020  1.090
 1TC  CAJ  HAJ2  single    0.970  0.020  1.090
 1TC  CBD  HBD1  single    0.970  0.020  1.090
 1TC  CBD  HBD2  single    0.970  0.020  1.090
 1TC  CBH  HBH1  single    0.970  0.020  1.090
 1TC  CBH  HBH2  single    0.970  0.020  1.090
 1TC  CBE  HBE1  single    0.970  0.020  1.090
 1TC  CBE  HBE2  single    0.970  0.020  1.090
 1TC  CBG  HBG1  single    0.970  0.020  1.090
 1TC  CBG  HBG2  single    0.970  0.020  1.090
 1TC  CAE  HAE   single    0.930  0.020  1.080
 1TC  CAG  HAG   single    0.930  0.020  1.080
 1TC  CAD  HAD   single    0.930  0.020  1.080
 1TC  CAH  HAH   single    0.930  0.020  1.080
 1TC  CAA  HAA1  single    0.970  0.020  1.090
 1TC  CAA  HAA2  single    0.970  0.020  1.090
 1TC  CAA  HAA3  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
 1TC  HAZ3  CAZ  HAZ2  108.82  3.000
 1TC  HAZ3  CAZ  HAZ1  107.77  3.000
 1TC  HAZ2  CAZ  HAZ1  108.68  3.000
 1TC  HAZ3  CAZ  CAY   111.08  3.000
 1TC  HAZ2  CAZ  CAY   109.50  3.000
 1TC  HAZ1  CAZ  CAY   110.93  3.000
 1TC  NAX   CAY  OBA   113.03  3.000
 1TC  NAX   CAY  CAZ   128.62  3.000
 1TC  OBA   CAY  CAZ   118.35  3.000
 1TC  CAV   OBA  CAY   105.69  3.000
 1TC  CAW   NAX  CAY   105.30  3.000
 1TC  HAW   CAW  CAV   128.59  3.000
 1TC  HAW   CAW  NAX   122.52  3.000
 1TC  CAV   CAW  NAX   108.89  3.000
 1TC  CAT   CAV  CAW   131.26  3.000
 1TC  CAT   CAV  OBA   121.64  3.000
 1TC  CAW   CAV  OBA   107.09  3.000
 1TC  NAS   CAT  OAU   125.21  3.000
 1TC  NAS   CAT  CAV   115.11  3.000
 1TC  OAU   CAT  CAV   119.68  3.000
 1TC  HAS   NAS  CAR   114.27  3.000
 1TC  HAS   NAS  CAT   116.96  3.000
 1TC  CAR   NAS  CAT   128.75  3.000
 1TC  CBB   CAR  CAQ   119.19  3.000
 1TC  CBB   CAR  NAS   116.71  3.000
 1TC  CAQ   CAR  NAS   124.11  3.000
 1TC  HAQ   CAQ  CAO   119.58  3.000
 1TC  HAQ   CAQ  CAR   121.31  3.000
 1TC  CAO   CAQ  CAR   119.11  3.000
 1TC  CAN   CAO  CLA   119.93  3.000
 1TC  CAN   CAO  CAQ   122.52  3.000
 1TC  CLA   CAO  CAQ   117.52  3.000
 1TC  HBB   CBB  CBC   119.58  3.000
 1TC  HBB   CBB  CAR   120.03  3.000
 1TC  CBC   CBB  CAR   120.39  3.000
 1TC  HBC   CBC  CAN   119.40  3.000
 1TC  HBC   CBC  CBB   119.25  3.000
 1TC  CAN   CBC  CBB   121.34  3.000
 1TC  CAL   CAN  CBC   119.77  3.000
 1TC  CAL   CAN  CAO   122.66  3.000
 1TC  CBC   CAN  CAO   117.45  3.000
 1TC  NAK   CAL  OAM   124.76  3.000
 1TC  NAK   CAL  CAN   114.01  3.000
 1TC  OAM   CAL  CAN   121.23  3.000
 1TC  HAK   NAK  CAJ   118.06  3.000
 1TC  HAK   NAK  CAL   117.84  3.000
 1TC  CAJ   NAK  CAL   124.02  3.000
 1TC  HAJ2  CAJ  HAJ1  106.44  3.000
 1TC  HAJ2  CAJ  CAI   111.19  3.000
 1TC  HAJ1  CAJ  CAI   109.66  3.000
 1TC  HAJ2  CAJ  NAK   109.15  3.000
 1TC  HAJ1  CAJ  NAK   107.80  3.000
 1TC  CAI   CAJ  NAK   112.38  3.000
 1TC  CAF   CAI  CBH   110.18  3.000
 1TC  CAF   CAI  CBD   112.08  3.000
 1TC  CBH   CAI  CBD   106.76  3.000
 1TC  CAF   CAI  CAJ   107.69  3.000
 1TC  CBH   CAI  CAJ   109.28  3.000
 1TC  CBD   CAI  CAJ   110.83  3.000
 1TC  HBD2  CBD  HBD1  106.04  3.000
 1TC  HBD2  CBD  CBE   108.02  3.000
 1TC  HBD1  CBD  CBE   108.61  3.000
 1TC  HBD2  CBD  CAI   109.01  3.000
 1TC  HBD1  CBD  CAI   112.04  3.000
 1TC  CBE   CBD  CAI   112.83  3.000
 1TC  HBE2  CBE  HBE1  106.76  3.000
 1TC  HBE2  CBE  OBF   107.05  3.000
 1TC  HBE1  CBE  OBF   110.40  3.000
 1TC  HBE2  CBE  CBD   109.47  3.000
 1TC  HBE1  CBE  CBD   111.00  3.000
 1TC  OBF   CBE  CBD   111.96  3.000
 1TC  CBG   OBF  CBE   111.55  3.000
 1TC  HBG2  CBG  HBG1  106.90  3.000
 1TC  HBG2  CBG  CBH   109.68  3.000
 1TC  HBG1  CBG  CBH   110.57  3.000
 1TC  HBG2  CBG  OBF   107.05  3.000
 1TC  HBG1  CBG  OBF   110.36  3.000
 1TC  CBH   CBG  OBF   112.07  3.000
 1TC  HBH2  CBH  HBH1  106.69  3.000
 1TC  HBH2  CBH  CBG   108.32  3.000
 1TC  HBH1  CBH  CBG   109.07  3.000
 1TC  HBH2  CBH  CAI   111.05  3.000
 1TC  HBH1  CBH  CAI   108.57  3.000
 1TC  CBG   CBH  CAI   112.93  3.000
 1TC  CAG   CAF  CAE   116.83  3.000
 1TC  CAG   CAF  CAI   123.18  3.000
 1TC  CAE   CAF  CAI   119.96  3.000
 1TC  HAE   CAE  CAD   117.84  3.000
 1TC  HAE   CAE  CAF   120.21  3.000
 1TC  CAD   CAE  CAF   121.95  3.000
 1TC  HAD   CAD  CAC   119.57  3.000
 1TC  HAD   CAD  CAE   120.12  3.000
 1TC  CAC   CAD  CAE   120.30  3.000
 1TC  CAH   CAC  OAB   124.67  3.000
 1TC  CAH   CAC  CAD   118.82  3.000
 1TC  OAB   CAC  CAD   116.50  3.000
 1TC  CAA   OAB  CAC   118.28  3.000
 1TC  HAA3  CAA  HAA2  108.75  3.000
 1TC  HAA3  CAA  HAA1  108.72  3.000
 1TC  HAA2  CAA  HAA1  108.73  3.000
 1TC  HAA3  CAA  OAB   106.62  3.000
 1TC  HAA2  CAA  OAB   112.01  3.000
 1TC  HAA1  CAA  OAB   111.91  3.000
 1TC  HAH   CAH  CAG   118.53  3.000
 1TC  HAH   CAH  CAC   121.61  3.000
 1TC  CAG   CAH  CAC   119.86  3.000
 1TC  HAG   CAG  CAH   117.17  3.000
 1TC  HAG   CAG  CAF   120.60  3.000
 1TC  CAH   CAG  CAF   122.23  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
 1TC  CONST_01  CAW   CAV  OBA  CAY     0.00   0.0  0
 1TC  CONST_02  CAV   CAW  NAX  CAY     0.00   0.0  0
 1TC  CONST_03  CAW   NAX  CAY  OBA     0.00   0.0  0
 1TC  CONST_04  NAX   CAW  CAV  OBA     0.00   0.0  0
 1TC  CONST_05  CAV   OBA  CAY  NAX     0.00   0.0  0
 1TC  CONST_06  CAN   CAO  CAQ  CAR     0.00   0.0  0
 1TC  CONST_07  CAN   CBC  CBB  CAR     0.00   0.0  0
 1TC  CONST_08  CBC   CBB  CAR  CAQ     0.00   0.0  0
 1TC  CONST_09  CBC   CAN  CAO  CAQ     0.00   0.0  0
 1TC  CONST_10  CBB   CAR  CAQ  CAO     0.00   0.0  0
 1TC  CONST_11  CBB   CBC  CAN  CAO     0.00   0.0  0
 1TC  CONST_12  CAC   CAD  CAE  CAF     0.00   0.0  0
 1TC  CONST_13  CAC   CAH  CAG  CAF     0.00   0.0  0
 1TC  CONST_14  CAH   CAG  CAF  CAE     0.00   0.0  0
 1TC  CONST_15  CAH   CAC  CAD  CAE     0.00   0.0  0
 1TC  CONST_16  CAG   CAF  CAE  CAD     0.00   0.0  0
 1TC  CONST_17  CAG   CAH  CAC  CAD     0.00   0.0  0
 1TC  CONST_18  CAD   CAE  CAF  CAI   180.00   0.0  0
 1TC  CONST_19  CAH   CAG  CAF  CAI   180.00   0.0  0
 1TC  CONST_20  CAV   OBA  CAY  CAZ   180.00   0.0  0
 1TC  CONST_21  CAW   NAX  CAY  CAZ   180.00   0.0  0
 1TC  CONST_22  CAT   CAV  OBA  CAY   180.00   0.0  0
 1TC  CONST_23  CAT   CAV  CAW  NAX   180.00   0.0  0
 1TC  CONST_24  CAO   CAQ  CAR  NAS   180.00   0.0  0
 1TC  CONST_25  CBC   CBB  CAR  NAS   180.00   0.0  0
 1TC  CONST_26  CLA   CAO  CAQ  CAR   180.00   0.0  0
 1TC  CONST_27  CAL   CAN  CAO  CAQ   180.00   0.0  0
 1TC  CONST_28  CBC   CAN  CAO  CLA   180.00   0.0  0
 1TC  CONST_29  CAL   CAN  CBC  CBB   180.00   0.0  0
 1TC  CONST_30  OAB   CAC  CAD  CAE   180.00   0.0  0
 1TC  CONST_31  CAG   CAH  CAC  OAB   180.00   0.0  0
 1TC  CONST_32  HAW   CAW  NAX  CAY   180.00   0.0  0
 1TC  CONST_33  HBC   CBC  CBB  CAR   180.00   0.0  0
 1TC  CONST_34  HBB   CBB  CAR  CAQ   180.00   0.0  0
 1TC  CONST_35  HAQ   CAQ  CAR  CBB   180.00   0.0  0
 1TC  CONST_36  HAE   CAE  CAF  CAI     0.00   0.0  0
 1TC  CONST_37  HAG   CAG  CAF  CAI     0.00   0.0  0
 1TC  CONST_38  HAD   CAD  CAE  CAF   180.00   0.0  0
 1TC  CONST_39  HAH   CAH  CAG  CAF   180.00   0.0  0
 1TC  CONST_40  CAR   NAS  CAT  CAV   180.00   0.0  0
 1TC  CONST_41  CAQ   CAR  NAS  CAT     0.00   0.0  0
 1TC  CONST_42  CBB   CAR  NAS  CAT   180.00   0.0  0
 1TC  CONST_43  HAS   NAS  CAR  CAQ   180.00   0.0  0
 1TC  CONST_44  CAR   NAS  CAT  OAU     0.00   0.0  0
 1TC  CONST_45  CAJ   NAK  CAL  CAN   180.00   0.0  0
 1TC  CONST_46  HAK   NAK  CAL  CAN     0.00   0.0  0
 1TC  CONST_47  CAJ   NAK  CAL  OAM     0.00   0.0  0
 1TC  Var_01    OBF   CBE  CBD  CAI   -56.38  30.0  1
 1TC  Var_02    OBF   CBG  CBH  CAI    55.59  30.0  1
 1TC  Var_03    CBH   CBG  OBF  CBE   -59.41  30.0  1
 1TC  Var_04    OAU   CAT  CAV  OBA   179.74  30.0  2
 1TC  Var_05    OAM   CAL  CAN  CAO   -58.98  30.0  2
 1TC  Var_06    CAH   CAC  OAB  CAA    -0.11  30.0  2
 1TC  Var_07    HAZ1  CAZ  CAY  OBA    62.52  30.0  2
 1TC  Var_08    CAI   CAJ  NAK  CAL  -113.81  30.0  3
 1TC  Var_09    HAA1  CAA  OAB  CAC   -60.50  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
 1TC  chir_01  CAI  CBD  CBH  CAF  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
 1TC  plan-1  CAZ  0.020
 1TC  plan-1  CAY  0.020
 1TC  plan-1  OBA  0.020
 1TC  plan-1  NAX  0.020
 1TC  plan-1  CAW  0.020
 1TC  plan-1  CAV  0.020
 1TC  plan-1  CAT  0.020
 1TC  plan-1  HAW  0.020
 1TC  plan-2  NAS  0.020
 1TC  plan-2  CAR  0.020
 1TC  plan-2  CAQ  0.020
 1TC  plan-2  CAO  0.020
 1TC  plan-2  CLA  0.020
 1TC  plan-2  CBB  0.020
 1TC  plan-2  CBC  0.020
 1TC  plan-2  CAN  0.020
 1TC  plan-2  CAL  0.020
 1TC  plan-2  HAQ  0.020
 1TC  plan-2  HBB  0.020
 1TC  plan-2  HBC  0.020
 1TC  plan-3  CAI  0.020
 1TC  plan-3  CAF  0.020
 1TC  plan-3  CAE  0.020
 1TC  plan-3  CAD  0.020
 1TC  plan-3  CAC  0.020
 1TC  plan-3  OAB  0.020
 1TC  plan-3  CAH  0.020
 1TC  plan-3  CAG  0.020
 1TC  plan-3  HAE  0.020
 1TC  plan-3  HAG  0.020
 1TC  plan-3  HAD  0.020
 1TC  plan-3  HAH  0.020
 1TC  plan-4  CAN  0.020
 1TC  plan-4  CAL  0.020
 1TC  plan-4  OAM  0.020
 1TC  plan-4  NAK  0.020
 1TC  plan-4  CAJ  0.020
 1TC  plan-4  HAK  0.020
 1TC  plan-5  CAV  0.020
 1TC  plan-5  CAT  0.020
 1TC  plan-5  OAU  0.020
 1TC  plan-5  NAS  0.020
 1TC  plan-5  CAR  0.020
 1TC  plan-5  HAS  0.020

