# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 05:01:13 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2nc(nc(n2)c3cccnc3)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
 FZW  FZW  3-[(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  59  39  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FZW
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
 FZW  FBI  F  F     0  -0.313  -7.6795   0.9175  -2.5457
 FZW  CBH  C  CT    0   1.053  -8.0222   0.5399  -1.3057
 FZW  FBJ  F  F     0  -0.314  -8.4629   1.6426  -0.6820
 FZW  FBK  F  F     0  -0.301  -9.0647  -0.2857  -1.4219
 FZW  CBD  C  CR6   0  -0.176  -6.8715  -0.0826  -0.5780
 FZW  CBF  C  CR16  0  -0.377  -5.7006   0.6529  -0.4555
 FZW  CBC  C  CR16  0  -0.303  -6.9648  -1.3552  -0.0346
 FZW  CBE  C  CR16  0  -0.234  -5.8690  -1.8735   0.6408
 FZW  CBG  C  CR16  0  -0.294  -4.6959  -1.1510   0.7779
 FZW  CBB  C  CR6   0   0.412  -4.6038   0.1263   0.2208
 FZW  NBA  N  NH1   0  -0.766  -3.4735   0.9393   0.3354
 FZW  CAZ  C  C     0   0.532  -2.1827   0.5439   0.5015
 FZW  OBL  O  O     0  -0.446  -1.8368  -0.6230   0.5534
 FZW  CAU  C  CR6   0  -0.063  -1.1958   1.6568   0.6092
 FZW  CAV  C  CR16  0  -0.288   0.1081   1.3951   0.2060
 FZW  CAW  C  CR16  0  -0.295  -1.5170   2.9060   1.1290
 FZW  CAX  C  CR16  0  -0.291  -0.5328   3.8757   1.2312
 FZW  CAY  C  CR6   0   0.062   0.7793   3.6335   0.8435
 FZW  CBM  C  CH3   0  -0.756   1.8254   4.6979   0.9831
 FZW  CAT  C  CR6   0   0.327   1.0947   2.3651   0.3295
 FZW  NAS  N  NH1   0  -0.767   2.4157   2.1345  -0.0762
 FZW  CAJ  C  CR6   0   0.623   3.1256   0.9899  -0.0176
 FZW  NAL  N  N     0  -0.482   4.3888   1.0673  -0.4489
 FZW  NAH  N  N     0  -0.478   2.5622  -0.1157   0.4574
 FZW  CAG  C  CR6   0   0.439   3.3361  -1.1872   0.4713
 FZW  CAA  C  CR6   0  -0.113   2.7388  -2.4410   0.9621
 FZW  CAC  C  CR16  0  -0.162   1.3842  -2.5205   1.2772
 FZW  CAE  C  CR16  0  -0.317   0.8733  -3.7274   1.7193
 FZW  CAF  C  CR16  0  -0.056   1.7342  -4.8095   1.8359
 FZW  NAD  N  N     0  -0.402   3.0289  -4.7469   1.5427
 FZW  CAB  C  CR16  0  -0.062   3.5134  -3.5902   1.1145
 FZW  NAI  N  N     0  -0.472   4.5998  -1.2140   0.0691
 FZW  CAK  C  CR6   0   0.427   5.0785  -0.0552  -0.3780
 FZW  CAM  C  CR6   0  -0.113   6.4806  -0.0250  -0.8305
 FZW  CAN  C  CR16  0  -0.154   7.0686   1.1522  -1.2865
 FZW  CAP  C  CR16  0  -0.313   8.3889   1.1239  -1.6971
 FZW  CAR  C  CR16  0  -0.056   9.0753  -0.0806  -1.6380
 FZW  NAQ  N  N     0  -0.401   8.5274  -1.2117  -1.2063
 FZW  CAO  C  CR16  0  -0.064   7.2622  -1.1797  -0.8134
 FZW  H1   H  HCR6  0   0.287  -5.6261   1.6448  -0.8867
 FZW  H2   H  HCR6  0   0.273  -7.8666  -1.9444  -0.1210
 FZW  H3   H  HCR6  0   0.273  -5.9325  -2.8607   1.0780
 FZW  H4   H  HCR6  0   0.285  -3.8721  -1.5806   1.3243
 FZW  H5   H  HNH1  0   0.422  -3.6245   1.9133   0.1205
 FZW  H6   H  HCR6  0   0.276   0.3474   0.4303  -0.2110
 FZW  H7   H  HCR6  0   0.266  -2.5141   3.1322   1.4845
 FZW  H8   H  HCR6  0   0.262  -0.7869   4.8443   1.6425
 FZW  H9   H  HCH3  0   0.260   2.6705   4.3550   1.5827
 FZW  H10  H  HCH3  0   0.255   2.2225   5.0108   0.0139
 FZW  H11  H  HCH3  0   0.267   1.4157   5.5839   1.4635
 FZW  H12  H  HNH1  0   0.415   2.9492   2.9324  -0.3880
 FZW  H13  H  HCR6  0   0.284   0.7403  -1.6571   1.1720
 FZW  H14  H  HCR6  0   0.278  -0.1732  -3.8337   1.9682
 FZW  H15  H  HCR6  0   0.274   1.3617  -5.7676   2.1798
 FZW  H16  H  HCR6  0   0.275   4.5709  -3.5631   0.8795
 FZW  H17  H  HCR6  0   0.275   6.4993   2.0714  -1.3152
 FZW  H18  H  HCR6  0   0.279   8.8819   2.0167  -2.0552
 FZW  H19  H  HCR6  0   0.274  10.1116  -0.1342  -1.9516
 FZW  H20  H  HCR6  0   0.276   6.8388  -2.1145  -0.4665

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
 FZW  NAD  CAF  aromatic  1.329  0.020  1.329
 FZW  NAD  CAB  aromatic  1.325  0.020  1.325
 FZW  CAF  CAE  aromatic  1.388  0.020  1.388
 FZW  CAB  CAA  aromatic  1.394  0.020  1.394
 FZW  CAE  CAC  aromatic  1.383  0.020  1.383
 FZW  CAA  CAC  aromatic  1.393  0.020  1.393
 FZW  CAA  CAG  single    1.473  0.020  1.473
 FZW  NAH  CAG  aromatic  1.322  0.020  1.322
 FZW  NAH  CAJ  aromatic  1.329  0.020  1.329
 FZW  CAG  NAI  aromatic  1.326  0.020  1.326
 FZW  NAS  CAJ  single    1.348  0.020  1.348
 FZW  NAS  CAT  single    1.401  0.020  1.401
 FZW  CAJ  NAL  aromatic  1.337  0.020  1.337
 FZW  NAI  CAK  aromatic  1.331  0.020  1.331
 FZW  CBM  CAY  single    1.499  0.020  1.499
 FZW  CAT  CAY  aromatic  1.404  0.020  1.404
 FZW  CAT  CAV  aromatic  1.389  0.020  1.389
 FZW  CAY  CAX  aromatic  1.390  0.020  1.390
 FZW  NAL  CAK  aromatic  1.319  0.020  1.319
 FZW  CAK  CAM  single    1.474  0.020  1.474
 FZW  CAV  CAU  aromatic  1.390  0.020  1.390
 FZW  CAX  CAW  aromatic  1.385  0.020  1.385
 FZW  CAM  CAN  aromatic  1.393  0.020  1.393
 FZW  CAM  CAO  aromatic  1.394  0.020  1.394
 FZW  CAU  CAW  aromatic  1.391  0.020  1.391
 FZW  CAU  CAZ  single    1.491  0.020  1.491
 FZW  CAN  CAP  aromatic  1.383  0.020  1.383
 FZW  OBL  CAZ  double    1.218  0.020  1.218
 FZW  FBJ  CBH  single    1.341  0.020  1.341
 FZW  CAZ  NBA  single    1.360  0.020  1.360
 FZW  CAO  NAQ  aromatic  1.325  0.020  1.325
 FZW  CAP  CAR  aromatic  1.388  0.020  1.388
 FZW  NBA  CBB  single    1.397  0.020  1.397
 FZW  CBF  CBB  aromatic  1.392  0.020  1.392
 FZW  CBF  CBD  aromatic  1.388  0.020  1.388
 FZW  CBH  FBK  single    1.335  0.020  1.335
 FZW  CBH  CBD  single    1.497  0.020  1.497
 FZW  CBH  FBI  single    1.341  0.020  1.341
 FZW  NAQ  CAR  aromatic  1.329  0.020  1.329
 FZW  CBB  CBG  aromatic  1.397  0.020  1.397
 FZW  CBD  CBC  aromatic  1.387  0.020  1.387
 FZW  CBG  CBE  aromatic  1.385  0.020  1.385
 FZW  CBC  CBE  aromatic  1.388  0.020  1.388
 FZW  CBF  H1   single    0.930  0.020  1.080
 FZW  CBC  H2   single    0.930  0.020  1.080
 FZW  CBE  H3   single    0.930  0.020  1.080
 FZW  CBG  H4   single    0.930  0.020  1.080
 FZW  NBA  H5   single    0.860  0.020  1.020
 FZW  CAV  H6   single    0.930  0.020  1.080
 FZW  CAW  H7   single    0.930  0.020  1.080
 FZW  CAX  H8   single    0.930  0.020  1.080
 FZW  CBM  H9   single    0.970  0.020  1.090
 FZW  CBM  H10  single    0.970  0.020  1.090
 FZW  CBM  H11  single    0.970  0.020  1.090
 FZW  NAS  H12  single    0.860  0.020  1.020
 FZW  CAC  H13  single    0.930  0.020  1.080
 FZW  CAE  H14  single    0.930  0.020  1.080
 FZW  CAF  H15  single    0.930  0.020  1.080
 FZW  CAB  H16  single    0.930  0.020  1.080
 FZW  CAN  H17  single    0.930  0.020  1.080
 FZW  CAP  H18  single    0.930  0.020  1.080
 FZW  CAR  H19  single    0.930  0.020  1.080
 FZW  CAO  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
 FZW  CBD  CBH  FBK  112.67  3.000
 FZW  CBD  CBH  FBJ  111.62  3.000
 FZW  FBK  CBH  FBJ  107.00  3.000
 FZW  CBD  CBH  FBI  111.73  3.000
 FZW  FBK  CBH  FBI  107.05  3.000
 FZW  FBJ  CBH  FBI  106.41  3.000
 FZW  CBC  CBD  CBF  120.56  3.000
 FZW  CBC  CBD  CBH  121.35  3.000
 FZW  CBF  CBD  CBH  118.09  3.000
 FZW  H1   CBF  CBB  119.03  3.000
 FZW  H1   CBF  CBD  120.51  3.000
 FZW  CBB  CBF  CBD  120.46  3.000
 FZW  H2   CBC  CBE  119.62  3.000
 FZW  H2   CBC  CBD  121.67  3.000
 FZW  CBE  CBC  CBD  118.70  3.000
 FZW  H3   CBE  CBG  119.08  3.000
 FZW  H3   CBE  CBC  119.43  3.000
 FZW  CBG  CBE  CBC  121.50  3.000
 FZW  H4   CBG  CBB  121.09  3.000
 FZW  H4   CBG  CBE  119.33  3.000
 FZW  CBB  CBG  CBE  119.58  3.000
 FZW  NBA  CBB  CBG  123.56  3.000
 FZW  CBG  CBB  CBF  119.20  3.000
 FZW  NBA  CBB  CBF  117.21  3.000
 FZW  H5   NBA  CAZ  116.67  3.000
 FZW  H5   NBA  CBB  115.04  3.000
 FZW  CAZ  NBA  CBB  127.49  3.000
 FZW  CAU  CAZ  OBL  121.59  3.000
 FZW  OBL  CAZ  NBA  123.58  3.000
 FZW  CAU  CAZ  NBA  114.82  3.000
 FZW  CAW  CAU  CAV  119.63  3.000
 FZW  CAW  CAU  CAZ  122.99  3.000
 FZW  CAV  CAU  CAZ  117.34  3.000
 FZW  H6   CAV  CAT  120.12  3.000
 FZW  H6   CAV  CAU  119.28  3.000
 FZW  CAT  CAV  CAU  120.60  3.000
 FZW  H7   CAW  CAX  118.94  3.000
 FZW  H7   CAW  CAU  121.55  3.000
 FZW  CAX  CAW  CAU  119.49  3.000
 FZW  H8   CAX  CAY  118.93  3.000
 FZW  H8   CAX  CAW  119.18  3.000
 FZW  CAY  CAX  CAW  121.88  3.000
 FZW  CAT  CAY  CBM  121.25  3.000
 FZW  CAT  CAY  CAX  118.14  3.000
 FZW  CBM  CAY  CAX  120.61  3.000
 FZW  H11  CBM  H10  107.17  3.000
 FZW  H11  CBM  H9   107.75  3.000
 FZW  H10  CBM  H9   107.21  3.000
 FZW  H11  CBM  CAY  110.89  3.000
 FZW  H10  CBM  CAY  111.97  3.000
 FZW  H9   CBM  CAY  111.62  3.000
 FZW  NAS  CAT  CAY  117.79  3.000
 FZW  CAY  CAT  CAV  120.25  3.000
 FZW  NAS  CAT  CAV  121.94  3.000
 FZW  H12  NAS  CAJ  113.97  3.000
 FZW  H12  NAS  CAT  117.25  3.000
 FZW  CAJ  NAS  CAT  128.58  3.000
 FZW  NAH  CAJ  NAL  124.34  3.000
 FZW  NAL  CAJ  NAS  115.74  3.000
 FZW  NAH  CAJ  NAS  119.92  3.000
 FZW  CAK  NAL  CAJ  115.30  3.000
 FZW  CAG  NAH  CAJ  115.47  3.000
 FZW  NAI  CAG  CAA  118.05  3.000
 FZW  NAI  CAG  NAH  124.82  3.000
 FZW  CAA  CAG  NAH  117.13  3.000
 FZW  CAB  CAA  CAC  117.93  3.000
 FZW  CAC  CAA  CAG  121.22  3.000
 FZW  CAB  CAA  CAG  120.84  3.000
 FZW  H13  CAC  CAE  120.49  3.000
 FZW  H13  CAC  CAA  120.73  3.000
 FZW  CAE  CAC  CAA  118.77  3.000
 FZW  H14  CAE  CAF  120.31  3.000
 FZW  H14  CAE  CAC  121.13  3.000
 FZW  CAF  CAE  CAC  118.56  3.000
 FZW  H15  CAF  NAD  116.51  3.000
 FZW  H15  CAF  CAE  120.18  3.000
 FZW  NAD  CAF  CAE  123.31  3.000
 FZW  CAB  NAD  CAF  117.95  3.000
 FZW  H16  CAB  NAD  116.66  3.000
 FZW  H16  CAB  CAA  119.86  3.000
 FZW  NAD  CAB  CAA  123.48  3.000
 FZW  CAK  NAI  CAG  115.27  3.000
 FZW  CAM  CAK  NAI  117.59  3.000
 FZW  CAM  CAK  NAL  117.61  3.000
 FZW  NAI  CAK  NAL  124.80  3.000
 FZW  CAO  CAM  CAN  117.86  3.000
 FZW  CAO  CAM  CAK  120.83  3.000
 FZW  CAN  CAM  CAK  121.30  3.000
 FZW  H17  CAN  CAP  120.79  3.000
 FZW  H17  CAN  CAM  120.32  3.000
 FZW  CAP  CAN  CAM  118.88  3.000
 FZW  H18  CAP  CAR  120.37  3.000
 FZW  H18  CAP  CAN  121.12  3.000
 FZW  CAR  CAP  CAN  118.51  3.000
 FZW  H19  CAR  NAQ  116.49  3.000
 FZW  H19  CAR  CAP  120.23  3.000
 FZW  NAQ  CAR  CAP  123.29  3.000
 FZW  CAO  NAQ  CAR  117.99  3.000
 FZW  H20  CAO  NAQ  116.57  3.000
 FZW  H20  CAO  CAM  119.96  3.000
 FZW  NAQ  CAO  CAM  123.47  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
 FZW  CONST_01  CBG  CBB  CBF  CBD     0.00   0.0  0
 FZW  CONST_02  CBG  CBE  CBC  CBD     0.00   0.0  0
 FZW  CONST_03  CBE  CBG  CBB  CBF     0.00   0.0  0
 FZW  CONST_04  CBE  CBC  CBD  CBF     0.00   0.0  0
 FZW  CONST_05  CBB  CBF  CBD  CBC     0.00   0.0  0
 FZW  CONST_06  CBB  CBG  CBE  CBC     0.00   0.0  0
 FZW  CONST_07  CAY  CAT  CAV  CAU     0.00   0.0  0
 FZW  CONST_08  CAY  CAX  CAW  CAU     0.00   0.0  0
 FZW  CONST_09  CAX  CAY  CAT  CAV     0.00   0.0  0
 FZW  CONST_10  CAX  CAW  CAU  CAV     0.00   0.0  0
 FZW  CONST_11  CAT  CAY  CAX  CAW     0.00   0.0  0
 FZW  CONST_12  CAT  CAV  CAU  CAW     0.00   0.0  0
 FZW  CONST_13  CAA  CAG  NAH  CAJ   180.00   0.0  0
 FZW  CONST_14  NAI  CAG  NAH  CAJ     0.00   0.0  0
 FZW  CONST_15  NAI  CAK  NAL  CAJ     0.00   0.0  0
 FZW  CONST_16  CAM  CAK  NAL  CAJ   180.00   0.0  0
 FZW  CONST_17  CAG  NAH  CAJ  NAL     0.00   0.0  0
 FZW  CONST_18  CAG  NAI  CAK  NAL     0.00   0.0  0
 FZW  CONST_19  CAN  CAM  CAK  NAL     0.00   0.0  0
 FZW  CONST_20  CAO  CAM  CAK  NAL   180.00   0.0  0
 FZW  CONST_21  CAB  CAA  CAG  NAH   180.00   0.0  0
 FZW  CONST_22  CAC  CAA  CAG  NAH     0.00   0.0  0
 FZW  CONST_23  CAK  NAI  CAG  NAH     0.00   0.0  0
 FZW  CONST_24  CAK  NAL  CAJ  NAH     0.00   0.0  0
 FZW  CONST_25  NAD  CAB  CAA  CAG   180.00   0.0  0
 FZW  CONST_26  CAE  CAC  CAA  CAG   180.00   0.0  0
 FZW  CONST_27  CAM  CAK  NAI  CAG   180.00   0.0  0
 FZW  CONST_28  CAF  NAD  CAB  CAA     0.00   0.0  0
 FZW  CONST_29  CAF  CAE  CAC  CAA     0.00   0.0  0
 FZW  CONST_30  CAK  NAI  CAG  CAA   180.00   0.0  0
 FZW  CONST_31  NAD  CAF  CAE  CAC     0.00   0.0  0
 FZW  CONST_32  NAD  CAB  CAA  CAC     0.00   0.0  0
 FZW  CONST_33  NAI  CAG  CAA  CAC   180.00   0.0  0
 FZW  CONST_34  CAB  NAD  CAF  CAE     0.00   0.0  0
 FZW  CONST_35  CAB  CAA  CAC  CAE     0.00   0.0  0
 FZW  CONST_36  NAI  CAG  CAA  CAB     0.00   0.0  0
 FZW  CONST_37  CAN  CAM  CAK  NAI   180.00   0.0  0
 FZW  CONST_38  CAO  CAM  CAK  NAI     0.00   0.0  0
 FZW  CONST_39  CAP  CAN  CAM  CAK   180.00   0.0  0
 FZW  CONST_40  NAQ  CAO  CAM  CAK   180.00   0.0  0
 FZW  CONST_41  CAR  CAP  CAN  CAM     0.00   0.0  0
 FZW  CONST_42  CAR  NAQ  CAO  CAM     0.00   0.0  0
 FZW  CONST_43  NAQ  CAO  CAM  CAN     0.00   0.0  0
 FZW  CONST_44  NAQ  CAR  CAP  CAN     0.00   0.0  0
 FZW  CONST_45  CAO  CAM  CAN  CAP     0.00   0.0  0
 FZW  CONST_46  CAO  NAQ  CAR  CAP     0.00   0.0  0
 FZW  CONST_47  CBB  CBF  CBD  CBH   180.00   0.0  0
 FZW  CONST_48  CBE  CBC  CBD  CBH   180.00   0.0  0
 FZW  CONST_49  NBA  CBB  CBF  CBD   180.00   0.0  0
 FZW  CONST_50  NBA  CBB  CBG  CBE   180.00   0.0  0
 FZW  CONST_51  CAT  CAV  CAU  CAZ   180.00   0.0  0
 FZW  CONST_52  CAX  CAW  CAU  CAZ   180.00   0.0  0
 FZW  CONST_53  NAS  CAT  CAV  CAU   180.00   0.0  0
 FZW  CONST_54  CBM  CAY  CAT  CAV   180.00   0.0  0
 FZW  CONST_55  CBM  CAY  CAX  CAW   180.00   0.0  0
 FZW  CONST_56  NAS  CAT  CAY  CAX   180.00   0.0  0
 FZW  CONST_57  CAG  NAH  CAJ  NAS   180.00   0.0  0
 FZW  CONST_58  CAK  NAL  CAJ  NAS   180.00   0.0  0
 FZW  CONST_59  H3   CBE  CBC  CBD   180.00   0.0  0
 FZW  CONST_60  H4   CBG  CBB  CBF   180.00   0.0  0
 FZW  CONST_61  H2   CBC  CBD  CBF   180.00   0.0  0
 FZW  CONST_62  H1   CBF  CBD  CBC   180.00   0.0  0
 FZW  CONST_63  H8   CAX  CAW  CAU   180.00   0.0  0
 FZW  CONST_64  H7   CAW  CAU  CAV   180.00   0.0  0
 FZW  CONST_65  H6   CAV  CAU  CAW   180.00   0.0  0
 FZW  CONST_66  H16  CAB  CAA  CAG     0.00   0.0  0
 FZW  CONST_67  H13  CAC  CAA  CAG     0.00   0.0  0
 FZW  CONST_68  H14  CAE  CAC  CAA   180.00   0.0  0
 FZW  CONST_69  H15  CAF  CAE  CAC   180.00   0.0  0
 FZW  CONST_70  H17  CAN  CAM  CAK     0.00   0.0  0
 FZW  CONST_71  H20  CAO  CAM  CAK     0.00   0.0  0
 FZW  CONST_72  H18  CAP  CAN  CAM   180.00   0.0  0
 FZW  CONST_73  H19  CAR  CAP  CAN   180.00   0.0  0
 FZW  CONST_74  CAU  CAZ  NBA  CBB   180.00   0.0  0
 FZW  CONST_77  H5   NBA  CBB  CBF     0.00   0.0  0
 FZW  CONST_78  OBL  CAZ  NBA  CBB     0.00   0.0  0
 FZW  Var_01    CAJ  NAS  CAT  CAV   -34.77  30.0  2
 FZW  Var_02    NAH  CAJ  NAS  CAT     1.11  30.0  2
 FZW  Var_03    CBF  CBD  CBH  FBI    56.06  30.0  2
 FZW  Var_04    CAV  CAU  CAZ  NBA  -152.78  30.0  1
 FZW  Var_05    H9   CBM  CAY  CAX   123.79  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
 FZW  plan-1  CBH  0.020
 FZW  plan-1  CBD  0.020
 FZW  plan-1  CBF  0.020
 FZW  plan-1  CBC  0.020
 FZW  plan-1  CBE  0.020
 FZW  plan-1  CBG  0.020
 FZW  plan-1  CBB  0.020
 FZW  plan-1  NBA  0.020
 FZW  plan-1  H1   0.020
 FZW  plan-1  H2   0.020
 FZW  plan-1  H3   0.020
 FZW  plan-1  H4   0.020
 FZW  plan-2  CAZ  0.020
 FZW  plan-2  CAU  0.020
 FZW  plan-2  CAV  0.020
 FZW  plan-2  CAW  0.020
 FZW  plan-2  CAX  0.020
 FZW  plan-2  CAY  0.020
 FZW  plan-2  CBM  0.020
 FZW  plan-2  CAT  0.020
 FZW  plan-2  NAS  0.020
 FZW  plan-2  H6   0.020
 FZW  plan-2  H7   0.020
 FZW  plan-2  H8   0.020
 FZW  plan-3  NAS  0.020
 FZW  plan-3  CAJ  0.020
 FZW  plan-3  NAL  0.020
 FZW  plan-3  NAH  0.020
 FZW  plan-3  CAG  0.020
 FZW  plan-3  CAA  0.020
 FZW  plan-3  NAI  0.020
 FZW  plan-3  CAK  0.020
 FZW  plan-3  CAM  0.020
 FZW  plan-4  CAG  0.020
 FZW  plan-4  CAA  0.020
 FZW  plan-4  CAC  0.020
 FZW  plan-4  CAE  0.020
 FZW  plan-4  CAF  0.020
 FZW  plan-4  NAD  0.020
 FZW  plan-4  CAB  0.020
 FZW  plan-4  H13  0.020
 FZW  plan-4  H14  0.020
 FZW  plan-4  H15  0.020
 FZW  plan-4  H16  0.020
 FZW  plan-5  CAK  0.020
 FZW  plan-5  CAM  0.020
 FZW  plan-5  CAN  0.020
 FZW  plan-5  CAP  0.020
 FZW  plan-5  CAR  0.020
 FZW  plan-5  NAQ  0.020
 FZW  plan-5  CAO  0.020
 FZW  plan-5  H17  0.020
 FZW  plan-5  H18  0.020
 FZW  plan-5  H19  0.020
 FZW  plan-5  H20  0.020
 FZW  plan-6  CBB  0.020
 FZW  plan-6  NBA  0.020
 FZW  plan-6  CAZ  0.020
 FZW  plan-6  OBL  0.020
 FZW  plan-6  CAU  0.020
 FZW  plan-6  H5   0.020

