# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 19:12:46 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C(=O)c1c(Cc2cccc(c2)N=Nc3ccc4c(cc(c(N)c4c3O)[S](O)(=O)=O)[S](O)(=O)=O)nn5ccccc15
#
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
 4FQ  4FQ  '4-amino-5-hydroxy-6-[(E)-(3-{[3-(2-methylpropanoyl)pyrazolo[1,5-a]pyridin-2-yl]methyl}phenyl)diazenyl]naphthalene-1,3-disulfonic acid'  ligand  66  43  .  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_4FQ
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
 4FQ  CAA  C  CH3    0  -0.649   4.8615  -3.5333   0.2495
 4FQ  CBN  C  CH1    0  -0.388   5.0535  -2.0305   0.4193
 4FQ  CAB  C  CH3    0  -0.649   4.1430  -1.4753   1.5200
 4FQ  CBA  C  C      0   0.352   6.4868  -1.6880   0.7744
 4FQ  OAD  O  O      0  -0.438   7.0955  -2.4038   1.5563
 4FQ  CBJ  C  CR5    0  -0.365   7.1246  -0.4902   0.2446
 4FQ  CBL  C  CR56   0   0.595   8.3916  -0.0470   0.6781
 4FQ  CAR  C  CR16   0  -0.405   9.3582  -0.4628   1.6142
 4FQ  CAM  C  CR16   0  -0.135  10.5061   0.2681   1.7529
 4FQ  CAN  C  CR16   0  -0.382  10.7273   1.4233   0.9715
 4FQ  CAT  C  CR16   0   0.036   9.7872   1.8140   0.0717
 4FQ  NBO  N  N      0  -0.402   8.6563   1.0783  -0.0519
 4FQ  NAZ  N  N      0  -0.317   7.6767   1.3800  -0.9149
 4FQ  CBG  C  CR5    0   0.353   6.7529   0.4529  -0.7489
 4FQ  CAW  C  CH2    0  -0.630   5.5298   0.5639  -1.6035
 4FQ  CBB  C  CR6    0   0.132   4.3131   1.0667  -0.8636
 4FQ  CAU  C  CR16   0  -0.349   3.0628   0.5216  -1.1239
 4FQ  CAO  C  CR16   0  -0.283   4.4102   2.0916   0.0722
 4FQ  CAL  C  CR16   0  -0.229   3.2779   2.5477   0.7387
 4FQ  CAP  C  CR16   0  -0.290   2.0346   2.0006   0.4793
 4FQ  CBC  C  CR6    0   0.247   1.9233   0.9823  -0.4692
 4FQ  NAX  N  N      0  -0.279   0.7293   0.3408  -0.8301
 4FQ  NAY  N  N      0  -0.312  -0.3105   0.8450  -0.3731
 4FQ  CBE  C  CR6    0   0.166  -1.5055   0.2346  -0.7052
 4FQ  CAQ  C  CR16   0  -0.269  -1.6535  -0.9337  -1.4751
 4FQ  CAS  C  CR16   0  -0.359  -2.8909  -1.4229  -1.7431
 4FQ  CBK  C  CR66   0   0.140  -4.0686  -0.7775  -1.2650
 4FQ  CBI  C  CR6    0  -0.332  -5.3584  -1.2729  -1.5682
 4FQ  SBQ  S  S      0   1.419  -5.6164  -2.7099  -2.6082
 4FQ  OAK  O  OS     0  -0.759  -4.9911  -2.3847  -3.9039
 4FQ  OAH  O  OS    -1  -0.758  -4.9597  -3.8366  -1.9195
 4FQ  OAG  O  OS     0  -0.736  -7.0787  -2.8680  -2.7011
 4FQ  CAV  C  CR16   0  -0.276  -6.4654  -0.6337  -1.0674
 4FQ  CBH  C  CR6    0  -0.337  -6.3718   0.5024  -0.2735
 4FQ  SBP  S  S      0   1.421  -7.8827   1.1546   0.4347
 4FQ  OAJ  O  OS     0  -0.751  -7.8098   2.6242   0.2612
 4FQ  OAF  O  OS     0  -0.731  -8.9836   0.5436  -0.3256
 4FQ  OAE  O  OS    -1  -0.748  -7.8533   0.7506   1.8496
 4FQ  CBD  C  CR6    0   0.390  -5.1256   1.0657   0.0384
 4FQ  NAC  N  NH2    0  -0.873  -5.0612   2.1769   0.7986
 4FQ  CBM  C  CR66   0  -0.096  -3.9454   0.4022  -0.4645
 4FQ  CBF  C  CR6    0   0.359  -2.6310   0.8826  -0.2033
 4FQ  OAI  O  OH1    0  -0.629  -2.4523   1.9804   0.5331
 4FQ  H1   H  HCH3   0   0.225   5.0797  -4.0743   1.1696
 4FQ  H2   H  HCH3   0   0.233   3.8272  -3.7427  -0.0251
 4FQ  H3   H  HCH3   0   0.233   5.4997  -3.9335  -0.5392
 4FQ  H4   H  HCH1   0   0.251   4.7800  -1.5509  -0.5187
 4FQ  H5   H  HCH3   0   0.230   4.3529  -1.9602   2.4746
 4FQ  H6   H  HCH3   0   0.239   4.2654  -0.3995   1.6490
 4FQ  H7   H  HCH3   0   0.238   3.0984  -1.6589   1.2673
 4FQ  H10  H  HCR6   0   0.283   9.1839  -1.3477   2.2036
 4FQ  H11  H  HCR6   0   0.282  11.2562  -0.0418   2.4674
 4FQ  H12  H  HCR6   0   0.287  11.6321   2.0030   1.0755
 4FQ  H13  H  HCR6   0   0.319   9.8651   2.6801  -0.5677
 4FQ  H14  H  HCH2   0   0.296   5.7643   1.2592  -2.4133
 4FQ  H15  H  HCH2   0   0.278   5.3075  -0.3916  -2.0805
 4FQ  H16  H  HCR6   0   0.262   2.9530  -0.2798  -1.8458
 4FQ  H17  H  HCR6   0   0.257   5.3730   2.5362   0.2931
 4FQ  H18  H  HCR6   0   0.264   3.3709   3.3376   1.4725
 4FQ  H19  H  HCR6   0   0.267   1.1633   2.3553   1.0125
 4FQ  H20  H  HCR6   0   0.273  -0.7716  -1.4363  -1.8487
 4FQ  H21  H  HCR6   0   0.258  -2.9712  -2.3239  -2.3282
 4FQ  H22  H  HCR6   0   0.280  -7.4472  -1.0225  -1.2962
 4FQ  H23  H  HNH2   0   0.398  -5.9008   2.7316   0.8800
 4FQ  H24  H  HNH2   0   0.413  -4.1888   2.6601   0.9064
 4FQ  H25  H  HOH1   0   0.482  -1.4933   2.1505   0.5782

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
 4FQ  OAF  SBP  deloc     1.471  0.020  1.471
 4FQ  OAJ  SBP  deloc     1.482  0.020  1.482
 4FQ  SBP  OAE  deloc     1.472  0.020  1.472
 4FQ  SBP  CBH  single    1.792  0.020  1.792
 4FQ  CBH  CAV  aromatic  1.389  0.020  1.389
 4FQ  CBH  CBD  aromatic  1.403  0.020  1.403
 4FQ  NAC  CBD  single    1.348  0.020  1.348
 4FQ  CAV  CBI  aromatic  1.373  0.020  1.373
 4FQ  CBD  CBM  aromatic  1.444  0.020  1.444
 4FQ  OAK  SBQ  deloc     1.475  0.020  1.475
 4FQ  OAG  SBQ  deloc     1.474  0.020  1.474
 4FQ  CBI  SBQ  single    1.792  0.020  1.792
 4FQ  CBI  CBK  aromatic  1.415  0.020  1.415
 4FQ  CBM  CBK  aromatic  1.431  0.020  1.431
 4FQ  CBM  CBF  aromatic  1.424  0.020  1.424
 4FQ  OAI  CBF  single    1.334  0.020  1.334
 4FQ  SBQ  OAH  deloc     1.475  0.020  1.475
 4FQ  CBK  CAS  aromatic  1.425  0.020  1.425
 4FQ  CBF  CBE  aromatic  1.392  0.020  1.392
 4FQ  CAS  CAQ  aromatic  1.357  0.020  1.357
 4FQ  NAX  NAY  double    1.243  0.020  1.243
 4FQ  NAX  CBC  single    1.403  0.020  1.403
 4FQ  CBE  CAQ  aromatic  1.407  0.020  1.407
 4FQ  CBE  NAY  single    1.382  0.020  1.382
 4FQ  OAD  CBA  double    1.222  0.020  1.222
 4FQ  CAU  CBC  aromatic  1.393  0.020  1.393
 4FQ  CAU  CBB  aromatic  1.389  0.020  1.389
 4FQ  CBC  CAP  aromatic  1.396  0.020  1.396
 4FQ  CAW  CBB  single    1.510  0.020  1.510
 4FQ  CAW  CBG  single    1.496  0.020  1.496
 4FQ  CAB  CBN  single    1.533  0.020  1.533
 4FQ  CBB  CAO  aromatic  1.391  0.020  1.391
 4FQ  CAP  CAL  aromatic  1.383  0.020  1.383
 4FQ  CBA  CBN  single    1.516  0.020  1.516
 4FQ  CBA  CBJ  single    1.457  0.020  1.457
 4FQ  CAO  CAL  aromatic  1.391  0.020  1.391
 4FQ  CBG  CBJ  aromatic  1.419  0.020  1.419
 4FQ  CBG  NAZ  aromatic  1.319  0.020  1.319
 4FQ  CBN  CAA  single    1.525  0.020  1.525
 4FQ  CBJ  CBL  aromatic  1.411  0.020  1.411
 4FQ  NAZ  NBO  aromatic  1.340  0.020  1.340
 4FQ  CBL  NBO  aromatic  1.367  0.020  1.367
 4FQ  CBL  CAR  aromatic  1.408  0.020  1.408
 4FQ  NBO  CAT  aromatic  1.355  0.020  1.355
 4FQ  CAR  CAM  aromatic  1.368  0.020  1.368
 4FQ  CAT  CAN  aromatic  1.359  0.020  1.359
 4FQ  CAM  CAN  aromatic  1.412  0.020  1.412
 4FQ  CAA  H1   single    0.970  0.020  1.090
 4FQ  CAA  H2   single    0.970  0.020  1.090
 4FQ  CAA  H3   single    0.970  0.020  1.090
 4FQ  CBN  H4   single    0.970  0.020  1.090
 4FQ  CAB  H5   single    0.970  0.020  1.090
 4FQ  CAB  H6   single    0.970  0.020  1.090
 4FQ  CAB  H7   single    0.970  0.020  1.090
 4FQ  CAR  H10  single    0.930  0.020  1.080
 4FQ  CAM  H11  single    0.930  0.020  1.080
 4FQ  CAN  H12  single    0.930  0.020  1.080
 4FQ  CAT  H13  single    0.930  0.020  1.080
 4FQ  CAW  H14  single    0.970  0.020  1.090
 4FQ  CAW  H15  single    0.970  0.020  1.090
 4FQ  CAU  H16  single    0.930  0.020  1.080
 4FQ  CAO  H17  single    0.930  0.020  1.080
 4FQ  CAL  H18  single    0.930  0.020  1.080
 4FQ  CAP  H19  single    0.930  0.020  1.080
 4FQ  CAQ  H20  single    0.930  0.020  1.080
 4FQ  CAS  H21  single    0.930  0.020  1.080
 4FQ  CAV  H22  single    0.930  0.020  1.080
 4FQ  NAC  H23  single    0.890  0.020  1.040
 4FQ  NAC  H24  single    0.890  0.020  1.040
 4FQ  OAI  H25  single    0.850  0.020  0.980

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
 4FQ  H3   CAA  H2   107.61  3.000
 4FQ  H3   CAA  H1   108.13  3.000
 4FQ  H2   CAA  H1   107.89  3.000
 4FQ  H3   CAA  CBN  111.63  3.000
 4FQ  H2   CAA  CBN  109.68  3.000
 4FQ  H1   CAA  CBN  111.73  3.000
 4FQ  H4   CBN  CBA  109.87  3.000
 4FQ  H4   CBN  CAB  108.06  3.000
 4FQ  CBA  CBN  CAB  108.16  3.000
 4FQ  H4   CBN  CAA  107.86  3.000
 4FQ  CBA  CBN  CAA  111.59  3.000
 4FQ  CAB  CBN  CAA  111.24  3.000
 4FQ  H7   CAB  H6   107.53  3.000
 4FQ  H7   CAB  H5   108.19  3.000
 4FQ  H6   CAB  H5   108.26  3.000
 4FQ  H7   CAB  CBN  109.99  3.000
 4FQ  H6   CAB  CBN  112.07  3.000
 4FQ  H5   CAB  CBN  110.68  3.000
 4FQ  CBJ  CBA  OAD  119.75  3.000
 4FQ  CBJ  CBA  CBN  120.97  3.000
 4FQ  OAD  CBA  CBN  119.23  3.000
 4FQ  CBG  CBJ  CBL  103.98  3.000
 4FQ  CBL  CBJ  CBA  122.67  3.000
 4FQ  CBG  CBJ  CBA  133.33  3.000
 4FQ  NBO  CBL  CAR  117.71  3.000
 4FQ  CAR  CBL  CBJ  136.72  3.000
 4FQ  NBO  CBL  CBJ  105.57  3.000
 4FQ  H10  CAR  CAM  121.28  3.000
 4FQ  H10  CAR  CBL  119.67  3.000
 4FQ  CAM  CAR  CBL  119.05  3.000
 4FQ  H11  CAM  CAN  119.44  3.000
 4FQ  H11  CAM  CAR  119.73  3.000
 4FQ  CAN  CAM  CAR  120.83  3.000
 4FQ  H12  CAN  CAT  119.29  3.000
 4FQ  H12  CAN  CAM  121.15  3.000
 4FQ  CAT  CAN  CAM  119.56  3.000
 4FQ  H13  CAT  NBO  116.23  3.000
 4FQ  H13  CAT  CAN  124.96  3.000
 4FQ  NBO  CAT  CAN  118.81  3.000
 4FQ  NAZ  NBO  CAT  123.14  3.000
 4FQ  CAT  NBO  CBL  124.05  3.000
 4FQ  NAZ  NBO  CBL  112.81  3.000
 4FQ  CBG  NAZ  NBO  105.82  3.000
 4FQ  CAW  CBG  NAZ  116.64  3.000
 4FQ  NAZ  CBG  CBJ  111.82  3.000
 4FQ  CAW  CBG  CBJ  131.54  3.000
 4FQ  H15  CAW  H14  106.08  3.000
 4FQ  H15  CAW  CBB  109.98  3.000
 4FQ  H14  CAW  CBB  108.91  3.000
 4FQ  H15  CAW  CBG  110.57  3.000
 4FQ  H14  CAW  CBG  107.16  3.000
 4FQ  CBB  CAW  CBG  113.79  3.000
 4FQ  CAO  CBB  CAU  118.56  3.000
 4FQ  CAO  CBB  CAW  121.24  3.000
 4FQ  CAU  CBB  CAW  120.19  3.000
 4FQ  H16  CAU  CBC  118.34  3.000
 4FQ  H16  CAU  CBB  120.40  3.000
 4FQ  CBC  CAU  CBB  121.25  3.000
 4FQ  H17  CAO  CAL  119.43  3.000
 4FQ  H17  CAO  CBB  120.10  3.000
 4FQ  CAL  CAO  CBB  120.47  3.000
 4FQ  H18  CAL  CAP  119.55  3.000
 4FQ  H18  CAL  CAO  119.63  3.000
 4FQ  CAP  CAL  CAO  120.82  3.000
 4FQ  H19  CAP  CBC  120.67  3.000
 4FQ  H19  CAP  CAL  120.14  3.000
 4FQ  CBC  CAP  CAL  119.19  3.000
 4FQ  NAX  CBC  CAP  125.19  3.000
 4FQ  CAP  CBC  CAU  119.70  3.000
 4FQ  NAX  CBC  CAU  115.11  3.000
 4FQ  NAY  NAX  CBC  115.60  3.000
 4FQ  CBE  NAY  NAX  117.12  3.000
 4FQ  CBF  CBE  CAQ  119.92  3.000
 4FQ  CAQ  CBE  NAY  126.09  3.000
 4FQ  CBF  CBE  NAY  113.99  3.000
 4FQ  H20  CAQ  CAS  120.51  3.000
 4FQ  H20  CAQ  CBE  119.28  3.000
 4FQ  CAS  CAQ  CBE  120.21  3.000
 4FQ  H21  CAS  CBK  119.95  3.000
 4FQ  H21  CAS  CAQ  118.46  3.000
 4FQ  CBK  CAS  CAQ  121.59  3.000
 4FQ  CBM  CBK  CBI  119.15  3.000
 4FQ  CBM  CBK  CAS  119.32  3.000
 4FQ  CBI  CBK  CAS  121.53  3.000
 4FQ  CAV  CBI  SBQ  117.96  3.000
 4FQ  SBQ  CBI  CBK  122.44  3.000
 4FQ  CAV  CBI  CBK  119.60  3.000
 4FQ  OAG  SBQ  OAH  112.91  3.000
 4FQ  OAH  SBQ  OAK  112.95  3.000
 4FQ  OAG  SBQ  OAK  112.89  3.000
 4FQ  OAH  SBQ  CBI  106.11  3.000
 4FQ  OAG  SBQ  CBI  105.39  3.000
 4FQ  OAK  SBQ  CBI  105.78  3.000
 4FQ  H22  CAV  CBH  118.46  3.000
 4FQ  H22  CAV  CBI  119.20  3.000
 4FQ  CBH  CAV  CBI  122.34  3.000
 4FQ  CBD  CBH  SBP  121.01  3.000
 4FQ  CBD  CBH  CAV  121.02  3.000
 4FQ  SBP  CBH  CAV  117.83  3.000
 4FQ  OAE  SBP  OAF  113.45  3.000
 4FQ  OAE  SBP  OAJ  112.57  3.000
 4FQ  OAF  SBP  OAJ  112.85  3.000
 4FQ  OAE  SBP  CBH  105.26  3.000
 4FQ  OAJ  SBP  CBH  105.86  3.000
 4FQ  OAF  SBP  CBH  106.00  3.000
 4FQ  CBM  CBD  NAC  122.41  3.000
 4FQ  CBM  CBD  CBH  117.65  3.000
 4FQ  NAC  CBD  CBH  119.93  3.000
 4FQ  H24  NAC  H23  116.74  3.000
 4FQ  H24  NAC  CBD  119.96  3.000
 4FQ  H23  NAC  CBD  117.30  3.000
 4FQ  CBF  CBM  CBD  122.38  3.000
 4FQ  CBF  CBM  CBK  117.41  3.000
 4FQ  CBD  CBM  CBK  120.21  3.000
 4FQ  OAI  CBF  CBM  120.18  3.000
 4FQ  OAI  CBF  CBE  118.28  3.000
 4FQ  CBM  CBF  CBE  121.54  3.000
 4FQ  H25  OAI  CBF  107.51  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
 4FQ  CONST_01  NBO  NAZ  CBG  CBJ     0.00   0.0  0
 4FQ  CONST_02  NAZ  NBO  CBL  CBJ     0.00   0.0  0
 4FQ  CONST_03  CAT  NBO  CBL  CBJ   180.00   0.0  0
 4FQ  CONST_04  CAM  CAR  CBL  CBJ   180.00   0.0  0
 4FQ  CONST_05  NAZ  CBG  CBJ  CBL     0.00   0.0  0
 4FQ  CONST_06  CBG  NAZ  NBO  CBL     0.00   0.0  0
 4FQ  CONST_07  CAN  CAT  NBO  CBL     0.00   0.0  0
 4FQ  CONST_08  CAN  CAM  CAR  CBL     0.00   0.0  0
 4FQ  CONST_09  CBG  CBJ  CBL  CAR   180.00   0.0  0
 4FQ  CONST_10  NAZ  NBO  CBL  CAR   180.00   0.0  0
 4FQ  CONST_11  CAT  NBO  CBL  CAR     0.00   0.0  0
 4FQ  CONST_12  CAT  CAN  CAM  CAR     0.00   0.0  0
 4FQ  CONST_13  NBO  CBL  CAR  CAM     0.00   0.0  0
 4FQ  CONST_14  NBO  CAT  CAN  CAM     0.00   0.0  0
 4FQ  CONST_15  NAZ  NBO  CAT  CAN   180.00   0.0  0
 4FQ  CONST_16  CBG  NAZ  NBO  CAT   180.00   0.0  0
 4FQ  CONST_17  CBG  CBJ  CBL  NBO     0.00   0.0  0
 4FQ  CONST_18  CAP  CBC  CAU  CBB     0.00   0.0  0
 4FQ  CONST_19  CAP  CAL  CAO  CBB     0.00   0.0  0
 4FQ  CONST_20  CAL  CAP  CBC  CAU     0.00   0.0  0
 4FQ  CONST_21  CAL  CAO  CBB  CAU     0.00   0.0  0
 4FQ  CONST_22  CBC  CAU  CBB  CAO     0.00   0.0  0
 4FQ  CONST_23  CBC  CAP  CAL  CAO     0.00   0.0  0
 4FQ  CONST_24  CBD  CBM  CBF  CBE   180.00   0.0  0
 4FQ  CONST_25  CBK  CBM  CBF  CBE     0.00   0.0  0
 4FQ  CONST_26  CBK  CAS  CAQ  CBE     0.00   0.0  0
 4FQ  CONST_27  CBI  CBK  CAS  CAQ   180.00   0.0  0
 4FQ  CONST_28  CBM  CBK  CAS  CAQ     0.00   0.0  0
 4FQ  CONST_29  CBM  CBF  CBE  CAQ     0.00   0.0  0
 4FQ  CONST_30  CAV  CBI  CBK  CAS   180.00   0.0  0
 4FQ  CONST_31  CBD  CBM  CBK  CAS   180.00   0.0  0
 4FQ  CONST_32  CBF  CBM  CBK  CAS     0.00   0.0  0
 4FQ  CONST_33  CBF  CBE  CAQ  CAS     0.00   0.0  0
 4FQ  CONST_34  CBH  CAV  CBI  CBK     0.00   0.0  0
 4FQ  CONST_35  CBH  CBD  CBM  CBK     0.00   0.0  0
 4FQ  CONST_36  CBD  CBH  CAV  CBI     0.00   0.0  0
 4FQ  CONST_37  CBD  CBM  CBK  CBI     0.00   0.0  0
 4FQ  CONST_38  CBF  CBM  CBK  CBI   180.00   0.0  0
 4FQ  CONST_39  CBM  CBD  CBH  CAV     0.00   0.0  0
 4FQ  CONST_40  CBM  CBK  CBI  CAV     0.00   0.0  0
 4FQ  CONST_41  CBF  CBM  CBD  CBH   180.00   0.0  0
 4FQ  CONST_42  NAZ  CBG  CBJ  CBA   180.00   0.0  0
 4FQ  CONST_43  NBO  CBL  CBJ  CBA   180.00   0.0  0
 4FQ  CONST_44  CAR  CBL  CBJ  CBA     0.00   0.0  0
 4FQ  CONST_45  CAW  CBG  CBJ  CBL   180.00   0.0  0
 4FQ  CONST_46  CAW  CBG  NAZ  NBO   180.00   0.0  0
 4FQ  CONST_47  CBC  CAU  CBB  CAW   180.00   0.0  0
 4FQ  CONST_48  CAL  CAO  CBB  CAW   180.00   0.0  0
 4FQ  CONST_49  NAX  CBC  CAU  CBB   180.00   0.0  0
 4FQ  CONST_50  NAX  CBC  CAP  CAL   180.00   0.0  0
 4FQ  CONST_51  CBM  CBF  CBE  NAY   180.00   0.0  0
 4FQ  CONST_52  CAS  CAQ  CBE  NAY   180.00   0.0  0
 4FQ  CONST_53  OAI  CBF  CBE  CAQ   180.00   0.0  0
 4FQ  CONST_54  SBQ  CBI  CBK  CAS     0.00   0.0  0
 4FQ  CONST_55  NAC  CBD  CBM  CBK   180.00   0.0  0
 4FQ  CONST_56  OAI  CBF  CBM  CBK   180.00   0.0  0
 4FQ  CONST_57  SBP  CBH  CAV  CBI   180.00   0.0  0
 4FQ  CONST_58  CBH  CAV  CBI  SBQ   180.00   0.0  0
 4FQ  CONST_59  CBM  CBK  CBI  SBQ   180.00   0.0  0
 4FQ  CONST_60  NAC  CBD  CBH  CAV   180.00   0.0  0
 4FQ  CONST_61  CBM  CBD  CBH  SBP   180.00   0.0  0
 4FQ  CONST_62  OAI  CBF  CBM  CBD     0.00   0.0  0
 4FQ  CONST_63  CBF  CBM  CBD  NAC     0.00   0.0  0
 4FQ  CONST_64  H10  CAR  CBL  CBJ     0.00   0.0  0
 4FQ  CONST_65  H13  CAT  NBO  CBL   180.00   0.0  0
 4FQ  CONST_66  H11  CAM  CAR  CBL   180.00   0.0  0
 4FQ  CONST_67  H12  CAN  CAM  CAR   180.00   0.0  0
 4FQ  CONST_68  H18  CAL  CAO  CBB   180.00   0.0  0
 4FQ  CONST_69  H19  CAP  CBC  CAU   180.00   0.0  0
 4FQ  CONST_70  H17  CAO  CBB  CAU   180.00   0.0  0
 4FQ  CONST_71  H16  CAU  CBB  CAO   180.00   0.0  0
 4FQ  CONST_72  H21  CAS  CAQ  CBE   180.00   0.0  0
 4FQ  CONST_73  H22  CAV  CBI  CBK   180.00   0.0  0
 4FQ  CONST_74  H20  CAQ  CAS  CBK   180.00   0.0  0
 4FQ  CONST_75  NAY  NAX  CBC  CAU   180.00   0.0  0
 4FQ  CONST_76  NAY  NAX  CBC  CAP     0.00   0.0  0
 4FQ  CONST_77  CBF  CBE  NAY  NAX   180.00   0.0  0
 4FQ  CONST_78  CAQ  CBE  NAY  NAX     0.00   0.0  0
 4FQ  CONST_80  H24  NAC  CBD  CBH   180.00   0.0  0
 4FQ  Var_01    CBB  CAW  CBG  CBJ    74.91  30.0  2
 4FQ  Var_02    CAU  CBB  CAW  CBG  -140.60  30.0  2
 4FQ  Var_03    CBG  CBJ  CBA  CBN    -9.82  30.0  2
 4FQ  Var_04    OAK  SBQ  CBI  CBK   -58.76  30.0  2
 4FQ  Var_05    OAF  SBP  CBH  CAV   -16.69  30.0  3
 4FQ  Var_06    CBJ  CBA  CBN  CAA   142.89  30.0  1
 4FQ  Var_07    H5   CAB  CBN  CAA    59.37  30.0  3
 4FQ  Var_08    H1   CAA  CBN  CAB   -59.32  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
 4FQ  plan-1  CAW  0.020
 4FQ  plan-1  CBB  0.020
 4FQ  plan-1  CAU  0.020
 4FQ  plan-1  CAO  0.020
 4FQ  plan-1  CAL  0.020
 4FQ  plan-1  CAP  0.020
 4FQ  plan-1  CBC  0.020
 4FQ  plan-1  NAX  0.020
 4FQ  plan-1  NAY  0.020
 4FQ  plan-1  CBE  0.020
 4FQ  plan-1  H16  0.020
 4FQ  plan-1  H17  0.020
 4FQ  plan-1  H18  0.020
 4FQ  plan-1  H19  0.020
 4FQ  plan-2  CBA  0.020
 4FQ  plan-2  CBJ  0.020
 4FQ  plan-2  CBL  0.020
 4FQ  plan-2  CAR  0.020
 4FQ  plan-2  CAM  0.020
 4FQ  plan-2  CAN  0.020
 4FQ  plan-2  CAT  0.020
 4FQ  plan-2  NBO  0.020
 4FQ  plan-2  NAZ  0.020
 4FQ  plan-2  CBG  0.020
 4FQ  plan-2  CAW  0.020
 4FQ  plan-2  H10  0.020
 4FQ  plan-2  H11  0.020
 4FQ  plan-2  H12  0.020
 4FQ  plan-2  H13  0.020
 4FQ  plan-3  NAX  0.020
 4FQ  plan-3  NAY  0.020
 4FQ  plan-3  CBE  0.020
 4FQ  plan-3  CAQ  0.020
 4FQ  plan-3  CAS  0.020
 4FQ  plan-3  CBK  0.020
 4FQ  plan-3  CBI  0.020
 4FQ  plan-3  SBQ  0.020
 4FQ  plan-3  CAV  0.020
 4FQ  plan-3  CBH  0.020
 4FQ  plan-3  SBP  0.020
 4FQ  plan-3  CBD  0.020
 4FQ  plan-3  NAC  0.020
 4FQ  plan-3  CBM  0.020
 4FQ  plan-3  CBF  0.020
 4FQ  plan-3  OAI  0.020
 4FQ  plan-3  H20  0.020
 4FQ  plan-3  H21  0.020
 4FQ  plan-3  H22  0.020
 4FQ  plan-4  CBD  0.020
 4FQ  plan-4  NAC  0.020
 4FQ  plan-4  H23  0.020
 4FQ  plan-4  H24  0.020
 4FQ  plan-5  CBN  0.020
 4FQ  plan-5  CBA  0.020
 4FQ  plan-5  OAD  0.020
 4FQ  plan-5  CBJ  0.020

