# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 12:12:39 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2nc(nc3ccccc23)c4cccnc4)C(=O)Nc5cccc(c5)C(F)(F)F
#
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
 G0H  G0H  4-methyl-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  57  37  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G0H
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
 G0H  FBI  F  F     0  -0.315   7.5913   1.6234   0.7540
 G0H  CBH  C  CT    0   1.053   7.1703   0.3502   0.7092
 G0H  FBJ  F  F     0  -0.302   8.2369  -0.4014   0.4252
 G0H  FBK  F  F     0  -0.312   6.7865   0.0328   1.9532
 G0H  CAM  C  CR6   0  -0.174   6.0599   0.1724  -0.2795
 G0H  CAL  C  CR16  0  -0.388   4.8261   0.7343   0.0120
 G0H  CAN  C  CR16  0  -0.303   6.2610  -0.5121  -1.4698
 G0H  CAO  C  CR16  0  -0.230   5.2021  -0.6224  -2.3578
 G0H  CAP  C  CR16  0  -0.305   3.9615  -0.0697  -2.0833
 G0H  CAK  C  CR6   0   0.415   3.7638   0.6189  -0.8839
 G0H  NAJ  N  NH1   0  -0.769   2.5656   1.2284  -0.5092
 G0H  CAH  C  C     0   0.537   1.3455   1.1506  -1.1033
 G0H  OAI  O  O     0  -0.454   1.1093   0.4611  -2.0791
 G0H  CAE  C  CR6   0  -0.062   0.2797   1.9687  -0.4524
 G0H  CAD  C  CR16  0  -0.281  -1.0351   1.5464  -0.6088
 G0H  CAF  C  CR16  0  -0.296   0.5424   3.1399   0.2529
 G0H  CAA  C  CR16  0  -0.292  -0.5051   3.8579   0.8043
 G0H  CAB  C  CR6   0   0.064  -1.8229   3.4264   0.6991
 G0H  CAG  C  CH3   0  -0.758  -2.9350   4.2043   1.3344
 G0H  CAC  C  CR6   0   0.319  -2.0769   2.2491  -0.0178
 G0H  NBB  N  NH1   0  -0.788  -3.4101   1.8289  -0.1546
 G0H  C6   C  CR6   0   0.542  -3.8738   0.5620  -0.0607
 G0H  N1   N  N     0  -0.499  -3.0304  -0.4055   0.2018
 G0H  C5   C  CR66  0  -0.021  -5.2762   0.2930  -0.2342
 G0H  CAZ  C  CR16  0  -0.310  -6.2549   1.2563  -0.5360
 G0H  CAY  C  CR16  0  -0.252  -7.5709   0.8889  -0.6646
 G0H  CAX  C  CR16  0  -0.245  -7.9474  -0.4547  -0.4976
 G0H  CAW  C  CR16  0  -0.313  -7.0082  -1.4119  -0.2135
 G0H  C4   C  CR66  0   0.258  -5.6503  -1.0586  -0.0784
 G0H  N3   N  N     0  -0.483  -4.7441  -2.0315   0.1909
 G0H  C2   C  CR6   0   0.393  -3.4994  -1.6598   0.3077
 G0H  CBA  C  CR6   0  -0.112  -2.4902  -2.7035   0.5825
 G0H  CBC  C  CR16  0  -0.167  -2.8519  -4.0395   0.7380
 G0H  CBD  C  CR16  0  -0.313  -1.8670  -4.9782   0.9864
 G0H  CBE  C  CR16  0  -0.065  -0.5494  -4.5512   1.0711
 G0H  NBF  N  N     0  -0.401  -0.1867  -3.2819   0.9247
 G0H  CBG  C  CR16  0  -0.070  -1.1361  -2.3867   0.6876
 G0H  H1   H  HCR6  0   0.288   4.6746   1.2694   0.9430
 G0H  H2   H  HCR6  0   0.272   7.2153  -0.9557  -1.7148
 G0H  H3   H  HCR6  0   0.272   5.3430  -1.1534  -3.2897
 G0H  H4   H  HCR6  0   0.291   3.1660  -0.1797  -2.8007
 G0H  H5   H  HNH1  0   0.427   2.6078   1.7308   0.3644
 G0H  H6   H  HCR6  0   0.274  -1.2434   0.6612  -1.1897
 G0H  H7   H  HCR6  0   0.264   1.5490   3.5244   0.3589
 G0H  H8   H  HCR6  0   0.263  -0.2940   4.7744   1.3407
 G0H  H9   H  HCH3  0   0.257  -3.5935   4.6560   0.5878
 G0H  H10  H  HCH3  0   0.258  -3.5539   3.5725   1.9734
 G0H  H11  H  HCH3  0   0.267  -2.5411   5.0147   1.9442
 G0H  H12  H  HNH1  0   0.421  -4.0946   2.5627  -0.2341
 G0H  H13  H  HCR6  0   0.258  -5.9956   2.2971  -0.6821
 G0H  H14  H  HCR6  0   0.271  -8.3194   1.6341  -0.8969
 G0H  H15  H  HCR6  0   0.270  -8.9882  -0.7329  -0.5991
 G0H  H16  H  HCR6  0   0.266  -7.2856  -2.4506  -0.0884
 G0H  H17  H  HCR6  0   0.269  -3.8904  -4.3330   0.6641
 G0H  H18  H  HCR6  0   0.274  -2.1102  -6.0240   1.1128
 G0H  H19  H  HCR6  0   0.269   0.2447  -5.2635   1.2651
 G0H  H20  H  HCR6  0   0.265  -0.8148  -1.3580   0.5740

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
 G0H  CAY  CAX  aromatic  1.405  0.020  1.405
 G0H  CAY  CAZ  aromatic  1.372  0.020  1.372
 G0H  CAX  CAW  aromatic  1.371  0.020  1.371
 G0H  CAZ  C5   aromatic  1.406  0.020  1.406
 G0H  CAW  C4   aromatic  1.410  0.020  1.410
 G0H  C5   C4   aromatic  1.411  0.020  1.411
 G0H  C5   C6   aromatic  1.438  0.020  1.438
 G0H  C4   N3   aromatic  1.357  0.020  1.357
 G0H  NBB  C6   single    1.352  0.020  1.352
 G0H  NBB  CAC  single    1.405  0.020  1.405
 G0H  C6   N1   aromatic  1.310  0.020  1.310
 G0H  CAG  CAB  single    1.498  0.020  1.498
 G0H  N3   C2   aromatic  1.304  0.020  1.304
 G0H  CAC  CAB  aromatic  1.402  0.020  1.402
 G0H  CAC  CAD  aromatic  1.389  0.020  1.389
 G0H  CAB  CAA  aromatic  1.391  0.020  1.391
 G0H  N1   C2   aromatic  1.343  0.020  1.343
 G0H  CAD  CAE  aromatic  1.390  0.020  1.390
 G0H  C2   CBA  single    1.478  0.020  1.478
 G0H  CAA  CAF  aromatic  1.385  0.020  1.385
 G0H  CAE  CAF  aromatic  1.392  0.020  1.392
 G0H  CAE  CAH  single    1.493  0.020  1.493
 G0H  OAI  CAH  double    1.218  0.020  1.218
 G0H  CBA  CBC  aromatic  1.393  0.020  1.393
 G0H  CBA  CBG  aromatic  1.395  0.020  1.395
 G0H  CAH  NAJ  single    1.359  0.020  1.359
 G0H  FBK  CBH  single    1.340  0.020  1.340
 G0H  CBC  CBD  aromatic  1.383  0.020  1.383
 G0H  CBG  NBF  aromatic  1.326  0.020  1.326
 G0H  CBH  FBJ  single    1.335  0.020  1.335
 G0H  CBH  FBI  single    1.342  0.020  1.342
 G0H  CBH  CAM  single    1.497  0.020  1.497
 G0H  CAL  CAK  aromatic  1.394  0.020  1.394
 G0H  CAL  CAM  aromatic  1.387  0.020  1.387
 G0H  NAJ  CAK  single    1.396  0.020  1.396
 G0H  CBD  CBE  aromatic  1.388  0.020  1.388
 G0H  CAK  CAP  aromatic  1.397  0.020  1.397
 G0H  CAM  CAN  aromatic  1.388  0.020  1.388
 G0H  NBF  CBE  aromatic  1.328  0.020  1.328
 G0H  CAP  CAO  aromatic  1.386  0.020  1.386
 G0H  CAN  CAO  aromatic  1.386  0.020  1.386
 G0H  CAL  H1   single    0.930  0.020  1.080
 G0H  CAN  H2   single    0.930  0.020  1.080
 G0H  CAO  H3   single    0.930  0.020  1.080
 G0H  CAP  H4   single    0.930  0.020  1.080
 G0H  NAJ  H5   single    0.860  0.020  1.020
 G0H  CAD  H6   single    0.930  0.020  1.080
 G0H  CAF  H7   single    0.930  0.020  1.080
 G0H  CAA  H8   single    0.930  0.020  1.080
 G0H  CAG  H9   single    0.970  0.020  1.090
 G0H  CAG  H10  single    0.970  0.020  1.090
 G0H  CAG  H11  single    0.970  0.020  1.090
 G0H  NBB  H12  single    0.860  0.020  1.020
 G0H  CAZ  H13  single    0.930  0.020  1.080
 G0H  CAY  H14  single    0.930  0.020  1.080
 G0H  CAX  H15  single    0.930  0.020  1.080
 G0H  CAW  H16  single    0.930  0.020  1.080
 G0H  CBC  H17  single    0.930  0.020  1.080
 G0H  CBD  H18  single    0.930  0.020  1.080
 G0H  CBE  H19  single    0.930  0.020  1.080
 G0H  CBG  H20  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
 G0H  CAM  CBH  FBK  111.87  3.000
 G0H  CAM  CBH  FBJ  112.65  3.000
 G0H  FBK  CBH  FBJ  107.03  3.000
 G0H  CAM  CBH  FBI  111.56  3.000
 G0H  FBJ  CBH  FBI  106.89  3.000
 G0H  FBK  CBH  FBI  106.48  3.000
 G0H  CAN  CAM  CAL  120.60  3.000
 G0H  CAN  CAM  CBH  121.16  3.000
 G0H  CAL  CAM  CBH  118.22  3.000
 G0H  H1   CAL  CAK  119.08  3.000
 G0H  H1   CAL  CAM  120.31  3.000
 G0H  CAK  CAL  CAM  120.61  3.000
 G0H  H2   CAN  CAO  119.78  3.000
 G0H  H2   CAN  CAM  121.66  3.000
 G0H  CAO  CAN  CAM  118.56  3.000
 G0H  H3   CAO  CAP  118.89  3.000
 G0H  H3   CAO  CAN  119.43  3.000
 G0H  CAP  CAO  CAN  121.68  3.000
 G0H  H4   CAP  CAK  121.18  3.000
 G0H  H4   CAP  CAO  119.26  3.000
 G0H  CAK  CAP  CAO  119.56  3.000
 G0H  NAJ  CAK  CAP  124.56  3.000
 G0H  CAP  CAK  CAL  118.99  3.000
 G0H  NAJ  CAK  CAL  116.45  3.000
 G0H  H5   NAJ  CAH  116.40  3.000
 G0H  H5   NAJ  CAK  114.46  3.000
 G0H  CAH  NAJ  CAK  128.93  3.000
 G0H  CAE  CAH  OAI  121.41  3.000
 G0H  OAI  CAH  NAJ  123.83  3.000
 G0H  CAE  CAH  NAJ  114.76  3.000
 G0H  CAF  CAE  CAD  119.42  3.000
 G0H  CAF  CAE  CAH  123.17  3.000
 G0H  CAD  CAE  CAH  117.37  3.000
 G0H  H6   CAD  CAC  119.96  3.000
 G0H  H6   CAD  CAE  119.50  3.000
 G0H  CAC  CAD  CAE  120.54  3.000
 G0H  H7   CAF  CAA  118.70  3.000
 G0H  H7   CAF  CAE  121.59  3.000
 G0H  CAA  CAF  CAE  119.69  3.000
 G0H  H8   CAA  CAB  119.00  3.000
 G0H  H8   CAA  CAF  119.26  3.000
 G0H  CAB  CAA  CAF  121.73  3.000
 G0H  CAC  CAB  CAG  121.22  3.000
 G0H  CAC  CAB  CAA  118.10  3.000
 G0H  CAG  CAB  CAA  120.68  3.000
 G0H  H11  CAG  H10  107.96  3.000
 G0H  H11  CAG  H9   107.04  3.000
 G0H  H10  CAG  H9   107.31  3.000
 G0H  H11  CAG  CAB  110.82  3.000
 G0H  H10  CAG  CAB  111.64  3.000
 G0H  H9   CAG  CAB  111.84  3.000
 G0H  NBB  CAC  CAB  118.24  3.000
 G0H  CAB  CAC  CAD  120.44  3.000
 G0H  NBB  CAC  CAD  121.29  3.000
 G0H  H12  NBB  C6   117.08  3.000
 G0H  H12  NBB  CAC  115.79  3.000
 G0H  C6   NBB  CAC  126.80  3.000
 G0H  C5   C6   N1   120.91  3.000
 G0H  N1   C6   NBB  119.01  3.000
 G0H  C5   C6   NBB  120.07  3.000
 G0H  C2   N1   C6   118.73  3.000
 G0H  C4   C5   CAZ  119.70  3.000
 G0H  C4   C5   C6   115.10  3.000
 G0H  CAZ  C5   C6   125.20  3.000
 G0H  H13  CAZ  CAY  118.33  3.000
 G0H  H13  CAZ  C5   121.39  3.000
 G0H  CAY  CAZ  C5   120.28  3.000
 G0H  H14  CAY  CAX  119.93  3.000
 G0H  H14  CAY  CAZ  119.95  3.000
 G0H  CAX  CAY  CAZ  120.12  3.000
 G0H  H15  CAX  CAW  119.93  3.000
 G0H  H15  CAX  CAY  119.49  3.000
 G0H  CAW  CAX  CAY  120.58  3.000
 G0H  H16  CAW  C4   118.45  3.000
 G0H  H16  CAW  CAX  121.23  3.000
 G0H  C4   CAW  CAX  120.32  3.000
 G0H  N3   C4   CAW  118.87  3.000
 G0H  N3   C4   C5   122.13  3.000
 G0H  CAW  C4   C5   119.01  3.000
 G0H  C2   N3   C4   116.80  3.000
 G0H  CBA  C2   N3   117.85  3.000
 G0H  CBA  C2   N1   115.83  3.000
 G0H  N3   C2   N1   126.32  3.000
 G0H  CBG  CBA  CBC  117.49  3.000
 G0H  CBG  CBA  C2   121.11  3.000
 G0H  CBC  CBA  C2   121.39  3.000
 G0H  H17  CBC  CBD  120.78  3.000
 G0H  H17  CBC  CBA  120.13  3.000
 G0H  CBD  CBC  CBA  119.09  3.000
 G0H  H18  CBD  CBE  120.27  3.000
 G0H  H18  CBD  CBC  121.15  3.000
 G0H  CBE  CBD  CBC  118.57  3.000
 G0H  H19  CBE  NBF  116.59  3.000
 G0H  H19  CBE  CBD  120.28  3.000
 G0H  NBF  CBE  CBD  123.13  3.000
 G0H  CBG  NBF  CBE  117.99  3.000
 G0H  H20  CBG  NBF  116.57  3.000
 G0H  H20  CBG  CBA  119.71  3.000
 G0H  NBF  CBG  CBA  123.72  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
 G0H  CONST_01  CAP  CAK  CAL  CAM     0.00   0.0  0
 G0H  CONST_02  CAP  CAO  CAN  CAM     0.00   0.0  0
 G0H  CONST_03  CAO  CAP  CAK  CAL     0.00   0.0  0
 G0H  CONST_04  CAO  CAN  CAM  CAL     0.00   0.0  0
 G0H  CONST_05  CAK  CAL  CAM  CAN     0.00   0.0  0
 G0H  CONST_06  CAK  CAP  CAO  CAN     0.00   0.0  0
 G0H  CONST_07  CAB  CAC  CAD  CAE     0.00   0.0  0
 G0H  CONST_08  CAB  CAA  CAF  CAE     0.00   0.0  0
 G0H  CONST_09  CAA  CAB  CAC  CAD     0.00   0.0  0
 G0H  CONST_10  CAA  CAF  CAE  CAD     0.00   0.0  0
 G0H  CONST_11  CAC  CAB  CAA  CAF     0.00   0.0  0
 G0H  CONST_12  CAC  CAD  CAE  CAF     0.00   0.0  0
 G0H  CONST_13  CAY  CAZ  C5   C6    180.00   0.0  0
 G0H  CONST_14  CAW  C4   C5   C6    180.00   0.0  0
 G0H  CONST_15  N3   C4   C5   C6      0.00   0.0  0
 G0H  CONST_16  N3   C2   N1   C6      0.00   0.0  0
 G0H  CONST_17  CBA  C2   N1   C6    180.00   0.0  0
 G0H  CONST_18  CAZ  C5   C6   N1    180.00   0.0  0
 G0H  CONST_19  C4   C5   C6   N1      0.00   0.0  0
 G0H  CONST_20  C4   N3   C2   N1      0.00   0.0  0
 G0H  CONST_21  CBC  CBA  C2   N1    180.00   0.0  0
 G0H  CONST_22  CBG  CBA  C2   N1      0.00   0.0  0
 G0H  CONST_23  CAX  CAY  CAZ  C5      0.00   0.0  0
 G0H  CONST_24  CAX  CAW  C4   C5      0.00   0.0  0
 G0H  CONST_25  C2   N3   C4   C5      0.00   0.0  0
 G0H  CONST_26  C2   N1   C6   C5      0.00   0.0  0
 G0H  CONST_27  CAW  CAX  CAY  CAZ     0.00   0.0  0
 G0H  CONST_28  CAW  C4   C5   CAZ     0.00   0.0  0
 G0H  CONST_29  N3   C4   C5   CAZ   180.00   0.0  0
 G0H  CONST_30  C4   CAW  CAX  CAY     0.00   0.0  0
 G0H  CONST_31  C4   C5   CAZ  CAY     0.00   0.0  0
 G0H  CONST_32  N3   C4   CAW  CAX   180.00   0.0  0
 G0H  CONST_33  C2   N3   C4   CAW   180.00   0.0  0
 G0H  CONST_34  CBA  C2   N3   C4    180.00   0.0  0
 G0H  CONST_35  CBC  CBA  C2   N3      0.00   0.0  0
 G0H  CONST_36  CBG  CBA  C2   N3    180.00   0.0  0
 G0H  CONST_37  CBD  CBC  CBA  C2    180.00   0.0  0
 G0H  CONST_38  NBF  CBG  CBA  C2    180.00   0.0  0
 G0H  CONST_39  CBE  CBD  CBC  CBA     0.00   0.0  0
 G0H  CONST_40  CBE  NBF  CBG  CBA     0.00   0.0  0
 G0H  CONST_41  NBF  CBG  CBA  CBC     0.00   0.0  0
 G0H  CONST_42  NBF  CBE  CBD  CBC     0.00   0.0  0
 G0H  CONST_43  CBG  CBA  CBC  CBD     0.00   0.0  0
 G0H  CONST_44  CBG  NBF  CBE  CBD     0.00   0.0  0
 G0H  CONST_45  CAK  CAL  CAM  CBH   180.00   0.0  0
 G0H  CONST_46  CAO  CAN  CAM  CBH   180.00   0.0  0
 G0H  CONST_47  NAJ  CAK  CAL  CAM   180.00   0.0  0
 G0H  CONST_48  NAJ  CAK  CAP  CAO   180.00   0.0  0
 G0H  CONST_49  CAC  CAD  CAE  CAH   180.00   0.0  0
 G0H  CONST_50  CAA  CAF  CAE  CAH   180.00   0.0  0
 G0H  CONST_51  NBB  CAC  CAD  CAE   180.00   0.0  0
 G0H  CONST_52  CAG  CAB  CAC  CAD   180.00   0.0  0
 G0H  CONST_53  CAG  CAB  CAA  CAF   180.00   0.0  0
 G0H  CONST_54  NBB  CAC  CAB  CAA   180.00   0.0  0
 G0H  CONST_55  CAZ  C5   C6   NBB     0.00   0.0  0
 G0H  CONST_56  C4   C5   C6   NBB   180.00   0.0  0
 G0H  CONST_57  C2   N1   C6   NBB   180.00   0.0  0
 G0H  CONST_58  H3   CAO  CAN  CAM   180.00   0.0  0
 G0H  CONST_59  H4   CAP  CAK  CAL   180.00   0.0  0
 G0H  CONST_60  H2   CAN  CAM  CAL   180.00   0.0  0
 G0H  CONST_61  H1   CAL  CAM  CAN   180.00   0.0  0
 G0H  CONST_62  H8   CAA  CAF  CAE   180.00   0.0  0
 G0H  CONST_63  H7   CAF  CAE  CAD   180.00   0.0  0
 G0H  CONST_64  H6   CAD  CAE  CAF   180.00   0.0  0
 G0H  CONST_65  H13  CAZ  C5   C6      0.00   0.0  0
 G0H  CONST_66  H14  CAY  CAZ  C5    180.00   0.0  0
 G0H  CONST_67  H16  CAW  C4   C5    180.00   0.0  0
 G0H  CONST_68  H15  CAX  CAY  CAZ   180.00   0.0  0
 G0H  CONST_69  H17  CBC  CBA  C2      0.00   0.0  0
 G0H  CONST_70  H20  CBG  CBA  C2      0.00   0.0  0
 G0H  CONST_71  H18  CBD  CBC  CBA   180.00   0.0  0
 G0H  CONST_72  H19  CBE  CBD  CBC   180.00   0.0  0
 G0H  CONST_73  CAE  CAH  NAJ  CAK   180.00   0.0  0
 G0H  CONST_74  CAH  NAJ  CAK  CAL   180.00   0.0  0
 G0H  CONST_75  CAH  NAJ  CAK  CAP     0.00   0.0  0
 G0H  CONST_76  H5   NAJ  CAK  CAL     0.00   0.0  0
 G0H  CONST_77  OAI  CAH  NAJ  CAK     0.00   0.0  0
 G0H  Var_01    C6   NBB  CAC  CAD    43.28  30.0  3
 G0H  Var_02    C5   C6   NBB  CAC  -179.65  30.0  2
 G0H  Var_03    CAL  CAM  CBH  FBI   -69.57  30.0  2
 G0H  Var_04    CAD  CAE  CAH  NAJ  -153.74  30.0  2
 G0H  Var_05    H9   CAG  CAB  CAA   112.42  30.0  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
 G0H  plan-1  CBH  0.020
 G0H  plan-1  CAM  0.020
 G0H  plan-1  CAL  0.020
 G0H  plan-1  CAN  0.020
 G0H  plan-1  CAO  0.020
 G0H  plan-1  CAP  0.020
 G0H  plan-1  CAK  0.020
 G0H  plan-1  NAJ  0.020
 G0H  plan-1  H1   0.020
 G0H  plan-1  H2   0.020
 G0H  plan-1  H3   0.020
 G0H  plan-1  H4   0.020
 G0H  plan-2  CAH  0.020
 G0H  plan-2  CAE  0.020
 G0H  plan-2  CAD  0.020
 G0H  plan-2  CAF  0.020
 G0H  plan-2  CAA  0.020
 G0H  plan-2  CAB  0.020
 G0H  plan-2  CAG  0.020
 G0H  plan-2  CAC  0.020
 G0H  plan-2  NBB  0.020
 G0H  plan-2  H6   0.020
 G0H  plan-2  H7   0.020
 G0H  plan-2  H8   0.020
 G0H  plan-3  C2   0.020
 G0H  plan-3  CBA  0.020
 G0H  plan-3  CBC  0.020
 G0H  plan-3  CBD  0.020
 G0H  plan-3  CBE  0.020
 G0H  plan-3  NBF  0.020
 G0H  plan-3  CBG  0.020
 G0H  plan-3  H17  0.020
 G0H  plan-3  H18  0.020
 G0H  plan-3  H19  0.020
 G0H  plan-3  H20  0.020
 G0H  plan-4  NBB  0.020
 G0H  plan-4  C6   0.020
 G0H  plan-4  N1   0.020
 G0H  plan-4  C5   0.020
 G0H  plan-4  CAZ  0.020
 G0H  plan-4  CAY  0.020
 G0H  plan-4  CAX  0.020
 G0H  plan-4  CAW  0.020
 G0H  plan-4  C4   0.020
 G0H  plan-4  N3   0.020
 G0H  plan-4  C2   0.020
 G0H  plan-4  CBA  0.020
 G0H  plan-4  H13  0.020
 G0H  plan-4  H14  0.020
 G0H  plan-4  H15  0.020
 G0H  plan-4  H16  0.020
 G0H  plan-5  CAK  0.020
 G0H  plan-5  NAJ  0.020
 G0H  plan-5  CAH  0.020
 G0H  plan-5  OAI  0.020
 G0H  plan-5  CAE  0.020
 G0H  plan-5  H5   0.020

