# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 08:22:53 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1cc(NC(=O)NC2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6)ccc1Cl
#
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
 G4T  G4T  ~{N}-[2-chloranyl-5-[[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]carbamoylamino]phenyl]propanamide  ligand  81  46  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G4T
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
 G4T  CAK  C   CR16  0  -0.282    6.8518  -1.0681  -3.1052
 G4T  CAH  C   CR16  0  -0.225    6.1947  -1.3133  -4.3034
 G4T  CAG  C   CR16  0  -0.248    4.8407  -1.6176  -4.3056
 G4T  CAI  C   CR16  0  -0.217    4.1486  -1.6782  -3.1019
 G4T  CAL  C   CR16  0  -0.260    4.8039  -1.4306  -1.9064
 G4T  CBK  C   CR6   0   0.013    6.1638  -1.1187  -1.8945
 G4T  CBN  C   CR6   0   0.041    6.8799  -0.8876  -0.6224
 G4T  CAU  C   CR16  0  -0.179    8.0282  -1.6016  -0.3446
 G4T  CBR  C   CR66  0  -0.170    8.6711  -1.4538   0.8814
 G4T  CBP  C   CR6   0   0.539    9.8814  -2.2166   1.1812
 G4T  OAD  O   O     0  -0.467   10.4220  -2.9887   0.4027
 G4T  NBE  N   NR16  0  -0.672   10.3810  -1.9999   2.4386
 G4T  CAJ  C   CR16  0   0.065    9.8370  -1.1577   3.3640
 G4T  CAS  C   CR16  0  -0.411    8.7260  -0.4418   3.1061
 G4T  CBQ  C   CR66  0   0.332    8.1077  -0.5794   1.8239
 G4T  NBA  N   N     0  -0.456    7.0106   0.1362   1.5479
 G4T  CBO  C   CR6   0   0.202    6.4236   0.0137   0.3720
 G4T  CBL  C   CR6   0  -0.000    5.2480   0.8852   0.1531
 G4T  CAR  C   CR16  0  -0.253    4.2671   0.9887   1.1389
 G4T  CAN  C   CR16  0  -0.253    3.1502   1.7816   0.9397
 G4T  CAQ  C   CR16  0  -0.242    5.1050   1.6284  -1.0140
 G4T  CAM  C   CR16  0  -0.271    3.9942   2.4373  -1.1999
 G4T  CBH  C   CR6   0   0.081    2.9966   2.5143  -0.2358
 G4T  CAZ  C   CH2   0  -0.309    1.7737   3.3656  -0.4502
 G4T  NBT  N   NT    0  -0.409    0.5477   2.6319  -0.2089
 G4T  CAY  C   CH2   0  -0.272   -0.6031   3.5169  -0.1909
 G4T  CAW  C   CH2   0  -0.416   -1.8692   2.7633   0.1856
 G4T  CAX  C   CH2   0  -0.273    0.3648   1.5514  -1.1620
 G4T  CAV  C   CH2   0  -0.429   -0.8625   0.7202  -0.8272
 G4T  CBS  C   CH1   0  -0.064   -2.1077   1.5946  -0.7669
 G4T  NBD  N   NH1   0  -0.681   -3.2520   0.7908  -0.3906
 G4T  CBG  C   C     0   0.769   -4.5226   1.1349  -0.7070
 G4T  OAC  O   O     0  -0.507   -4.8008   2.0806  -1.4291
 G4T  NBB  N   NH1   0  -0.792   -5.4650   0.2990  -0.1512
 G4T  CBJ  C   CR6   0   0.447   -6.8478   0.3449  -0.2731
 G4T  CAT  C   CR16  0  -0.439   -7.5485  -0.6917   0.3498
 G4T  CAP  C   CR16  0  -0.336   -7.5553   1.3347  -0.9563
 G4T  CAO  C   CR16  0  -0.179   -8.9374   1.2612  -1.0044
 G4T  CBI  C   CR6   0  -0.162   -9.6253   0.2389  -0.3818
 G4T  CL   CL  CL    0  -0.113  -11.3597   0.2085  -0.4728
 G4T  CBM  C   CR6   0   0.473   -8.9369  -0.7614   0.3165
 G4T  NBC  N   NH1   0  -0.746   -9.6628  -1.7865   0.9163
 G4T  CBF  C   C     0   0.562   -9.2784  -2.6356   1.9141
 G4T  OAB  O   O     0  -0.464   -8.1787  -2.6157   2.4306
 G4T  CAF  C   CH2   0  -0.567  -10.3560  -3.6238   2.3033
 G4T  CAA  C   CH3   0  -0.636  -10.0580  -4.3652   3.5934
 G4T  H1   H   HCR6  0   0.240    7.9060  -0.8188  -3.1149
 G4T  H2   H   HCR6  0   0.242    6.7429  -1.2606  -5.2351
 G4T  H3   H   HCR6  0   0.241    4.3272  -1.8093  -5.2387
 G4T  H4   H   HCR6  0   0.234    3.0941  -1.9209  -3.0934
 G4T  H5   H   HCR6  0   0.237    4.2542  -1.4876  -0.9754
 G4T  H6   H   HCR6  0   0.254    8.4182  -2.3061  -1.0688
 G4T  H7   H   HCR6  0   0.288   10.3596  -1.1098   4.3074
 G4T  H8   H   HCR6  0   0.253    8.3083   0.2228   3.8470
 G4T  H10  H   HCR6  0   0.232    4.3692   0.4249   2.0576
 G4T  H11  H   HCR6  0   0.233    2.3789   1.8233   1.6986
 G4T  H12  H   HCR6  0   0.243    5.8606   1.5805  -1.7872
 G4T  H13  H   HCR6  0   0.226    3.9010   3.0066  -2.1171
 G4T  H14  H   HCH2  0   0.241    1.8006   4.2098   0.2461
 G4T  H15  H   HCH2  0   0.199    1.8049   3.8018  -1.4633
 G4T  H17  H   HCH2  0   0.231   -0.4235   4.3109   0.5375
 G4T  H18  H   HCH2  0   0.184   -0.7486   4.0113  -1.1683
 G4T  H19  H   HCH2  0   0.209   -1.7799   2.3838   1.2081
 G4T  H20  H   HCH2  0   0.241   -2.7198   3.4472   0.1629
 G4T  H21  H   HCH2  0   0.184    0.2776   1.9384  -2.1935
 G4T  H22  H   HCH2  0   0.250    1.2457   0.9078  -1.1436
 G4T  H23  H   HCH2  0   0.242   -0.9858  -0.0624  -1.5786
 G4T  H24  H   HCH2  0   0.208   -0.7082   0.2263   0.1381
 G4T  H25  H   HCH1  0   0.237   -2.2954   1.9922  -1.7682
 G4T  H26  H   HNH1  0   0.356   -3.0956   0.0886   0.3156
 G4T  H27  H   HNH1  0   0.371   -5.1186  -0.4791   0.3888
 G4T  H28  H   HCR6  0   0.267   -6.9942  -1.4618   0.8634
 G4T  H29  H   HCR6  0   0.282   -7.0535   2.1510  -1.4457
 G4T  H30  H   HCR6  0   0.259   -9.4871   2.0270  -1.5348
 G4T  H31  H   HNH1  0   0.391  -10.6238  -1.8688   0.6194
 G4T  H32  H   HCH2  0   0.249  -11.3160  -3.1061   2.3733
 G4T  H33  H   HCH2  0   0.273  -10.4639  -4.3334   1.4765
 G4T  H34  H   HCH3  0   0.224   -9.1294  -4.9302   3.5294
 G4T  H35  H   HCH3  0   0.225   -9.9815  -3.6843   4.4406
 G4T  H36  H   HCH3  0   0.232  -10.8603  -5.0705   3.8063
 G4T  H37  H   HNR6  0   0.397   11.2191  -2.5057   2.6885

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
 G4T  CL   CBI  single    1.737  0.020  1.737
 G4T  CAF  CAA  single    1.518  0.020  1.518
 G4T  CAF  CBF  single    1.513  0.020  1.513
 G4T  NBC  CBM  single    1.392  0.020  1.392
 G4T  NBC  CBF  single    1.365  0.020  1.365
 G4T  CBI  CBM  aromatic  1.401  0.020  1.401
 G4T  CBI  CAO  aromatic  1.381  0.020  1.381
 G4T  CBM  CAT  aromatic  1.391  0.020  1.391
 G4T  CBF  OAB  double    1.215  0.020  1.215
 G4T  CAO  CAP  aromatic  1.385  0.020  1.385
 G4T  CAT  CBJ  aromatic  1.398  0.020  1.398
 G4T  CAP  CBJ  aromatic  1.395  0.020  1.395
 G4T  CBJ  NBB  single    1.389  0.020  1.389
 G4T  NBB  CBG  single    1.377  0.020  1.377
 G4T  CBG  OAC  double    1.222  0.020  1.222
 G4T  CBG  NBD  single    1.354  0.020  1.354
 G4T  NBD  CBS  single    1.448  0.020  1.448
 G4T  CAV  CBS  single    1.523  0.020  1.523
 G4T  CAV  CAX  single    1.520  0.020  1.520
 G4T  CBS  CAW  single    1.526  0.020  1.526
 G4T  CAX  NBT  single    1.452  0.020  1.452
 G4T  CAW  CAY  single    1.521  0.020  1.521
 G4T  NBT  CAY  single    1.452  0.020  1.452
 G4T  NBT  CAZ  single    1.449  0.020  1.449
 G4T  CAZ  CBH  single    1.505  0.020  1.505
 G4T  CAM  CBH  aromatic  1.389  0.020  1.389
 G4T  CAM  CAQ  aromatic  1.387  0.020  1.387
 G4T  CBH  CAN  aromatic  1.394  0.020  1.394
 G4T  CAQ  CBL  aromatic  1.391  0.020  1.391
 G4T  CAN  CAR  aromatic  1.384  0.020  1.384
 G4T  CBL  CAR  aromatic  1.395  0.020  1.395
 G4T  CBL  CBO  single    1.480  0.020  1.480
 G4T  CAK  CAH  aromatic  1.388  0.020  1.388
 G4T  CAK  CBK  aromatic  1.394  0.020  1.394
 G4T  CAH  CAG  aromatic  1.388  0.020  1.388
 G4T  CBO  NBA  aromatic  1.320  0.020  1.320
 G4T  CBO  CBN  aromatic  1.417  0.020  1.417
 G4T  NBA  CBQ  aromatic  1.339  0.020  1.339
 G4T  CBN  CBK  single    1.478  0.020  1.478
 G4T  CBN  CAU  aromatic  1.380  0.020  1.380
 G4T  CBK  CAL  aromatic  1.395  0.020  1.395
 G4T  CBQ  CAS  single    1.430  0.020  1.430
 G4T  CBQ  CBR  aromatic  1.404  0.020  1.404
 G4T  CAS  CAJ  double    1.347  0.020  1.347
 G4T  CAG  CAI  aromatic  1.390  0.020  1.390
 G4T  CAU  CBR  aromatic  1.392  0.020  1.392
 G4T  CBR  CBP  single    1.462  0.020  1.462
 G4T  CAJ  NBE  single    1.364  0.020  1.364
 G4T  CAL  CAI  aromatic  1.386  0.020  1.386
 G4T  NBE  CBP  single    1.370  0.020  1.370
 G4T  CBP  OAD  double    1.223  0.020  1.223
 G4T  CAK  H1   single    0.930  0.020  1.080
 G4T  CAH  H2   single    0.930  0.020  1.080
 G4T  CAG  H3   single    0.930  0.020  1.080
 G4T  CAI  H4   single    0.930  0.020  1.080
 G4T  CAL  H5   single    0.930  0.020  1.080
 G4T  CAU  H6   single    0.930  0.020  1.080
 G4T  CAJ  H7   single    0.930  0.020  1.080
 G4T  CAS  H8   single    0.930  0.020  1.080
 G4T  CAR  H10  single    0.930  0.020  1.080
 G4T  CAN  H11  single    0.930  0.020  1.080
 G4T  CAQ  H12  single    0.930  0.020  1.080
 G4T  CAM  H13  single    0.930  0.020  1.080
 G4T  CAZ  H14  single    0.970  0.020  1.090
 G4T  CAZ  H15  single    0.970  0.020  1.090
 G4T  CAY  H17  single    0.970  0.020  1.090
 G4T  CAY  H18  single    0.970  0.020  1.090
 G4T  CAW  H19  single    0.970  0.020  1.090
 G4T  CAW  H20  single    0.970  0.020  1.090
 G4T  CAX  H21  single    0.970  0.020  1.090
 G4T  CAX  H22  single    0.970  0.020  1.090
 G4T  CAV  H23  single    0.970  0.020  1.090
 G4T  CAV  H24  single    0.970  0.020  1.090
 G4T  CBS  H25  single    0.970  0.020  1.090
 G4T  NBD  H26  single    0.860  0.020  1.020
 G4T  NBB  H27  single    0.860  0.020  1.020
 G4T  CAT  H28  single    0.930  0.020  1.080
 G4T  CAP  H29  single    0.930  0.020  1.080
 G4T  CAO  H30  single    0.930  0.020  1.080
 G4T  NBC  H31  single    0.860  0.020  1.020
 G4T  CAF  H32  single    0.970  0.020  1.090
 G4T  CAF  H33  single    0.970  0.020  1.090
 G4T  CAA  H34  single    0.970  0.020  1.090
 G4T  CAA  H35  single    0.970  0.020  1.090
 G4T  CAA  H36  single    0.970  0.020  1.090
 G4T  NBE  H37  single    0.860  0.020  1.020

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
 G4T  H1   CAK  CBK  119.78  3.000
 G4T  H1   CAK  CAH  119.57  3.000
 G4T  CBK  CAK  CAH  120.64  3.000
 G4T  H2   CAH  CAG  120.23  3.000
 G4T  H2   CAH  CAK  119.64  3.000
 G4T  CAG  CAH  CAK  120.12  3.000
 G4T  H3   CAG  CAI  120.18  3.000
 G4T  H3   CAG  CAH  120.21  3.000
 G4T  CAI  CAG  CAH  119.61  3.000
 G4T  H4   CAI  CAL  119.61  3.000
 G4T  H4   CAI  CAG  120.12  3.000
 G4T  CAL  CAI  CAG  120.26  3.000
 G4T  H5   CAL  CBK  119.95  3.000
 G4T  H5   CAL  CAI  119.50  3.000
 G4T  CBK  CAL  CAI  120.55  3.000
 G4T  CBN  CBK  CAL  120.97  3.000
 G4T  CAL  CBK  CAK  118.81  3.000
 G4T  CBN  CBK  CAK  120.19  3.000
 G4T  CBO  CBN  CAU  117.10  3.000
 G4T  CAU  CBN  CBK  119.69  3.000
 G4T  CBO  CBN  CBK  123.18  3.000
 G4T  H6   CAU  CBR  119.45  3.000
 G4T  H6   CAU  CBN  120.10  3.000
 G4T  CBR  CAU  CBN  120.42  3.000
 G4T  CBQ  CBR  CBP  121.31  3.000
 G4T  CBP  CBR  CAU  120.50  3.000
 G4T  CBQ  CBR  CAU  118.17  3.000
 G4T  NBE  CBP  OAD  121.54  3.000
 G4T  OAD  CBP  CBR  124.41  3.000
 G4T  NBE  CBP  CBR  114.05  3.000
 G4T  H37  NBE  CAJ  118.17  3.000
 G4T  H37  NBE  CBP  116.75  3.000
 G4T  CAJ  NBE  CBP  125.08  3.000
 G4T  H7   CAJ  CAS  122.89  3.000
 G4T  H7   CAJ  NBE  115.29  3.000
 G4T  CAS  CAJ  NBE  121.82  3.000
 G4T  H8   CAS  CBQ  120.49  3.000
 G4T  H8   CAS  CAJ  121.01  3.000
 G4T  CBQ  CAS  CAJ  118.50  3.000
 G4T  NBA  CBQ  CAS  119.19  3.000
 G4T  CAS  CBQ  CBR  119.24  3.000
 G4T  NBA  CBQ  CBR  121.57  3.000
 G4T  CBO  NBA  CBQ  119.91  3.000
 G4T  CBL  CBO  NBA  115.50  3.000
 G4T  NBA  CBO  CBN  122.74  3.000
 G4T  CBL  CBO  CBN  121.76  3.000
 G4T  CAQ  CBL  CAR  118.76  3.000
 G4T  CAR  CBL  CBO  119.87  3.000
 G4T  CAQ  CBL  CBO  121.37  3.000
 G4T  H10  CAR  CAN  119.77  3.000
 G4T  H10  CAR  CBL  119.66  3.000
 G4T  CAN  CAR  CBL  120.56  3.000
 G4T  H11  CAN  CBH  119.50  3.000
 G4T  H11  CAN  CAR  119.73  3.000
 G4T  CBH  CAN  CAR  120.76  3.000
 G4T  H12  CAQ  CAM  119.30  3.000
 G4T  H12  CAQ  CBL  120.26  3.000
 G4T  CAM  CAQ  CBL  120.43  3.000
 G4T  H13  CAM  CBH  119.77  3.000
 G4T  H13  CAM  CAQ  119.27  3.000
 G4T  CBH  CAM  CAQ  120.96  3.000
 G4T  CAZ  CBH  CAM  121.05  3.000
 G4T  CAM  CBH  CAN  118.49  3.000
 G4T  CAZ  CBH  CAN  120.46  3.000
 G4T  H15  CAZ  H14  106.16  3.000
 G4T  H15  CAZ  NBT  112.15  3.000
 G4T  H14  CAZ  NBT  107.78  3.000
 G4T  H15  CAZ  CBH  109.35  3.000
 G4T  H14  CAZ  CBH  108.99  3.000
 G4T  NBT  CAZ  CBH  112.17  3.000
 G4T  CAX  NBT  CAY  111.21  3.000
 G4T  CAY  NBT  CAZ  111.35  3.000
 G4T  CAX  NBT  CAZ  111.96  3.000
 G4T  H18  CAY  H17  106.63  3.000
 G4T  H18  CAY  CAW  109.33  3.000
 G4T  H17  CAY  CAW  109.39  3.000
 G4T  H18  CAY  NBT  111.48  3.000
 G4T  H17  CAY  NBT  108.72  3.000
 G4T  CAW  CAY  NBT  111.16  3.000
 G4T  H20  CAW  H19  107.48  3.000
 G4T  H20  CAW  CBS  110.18  3.000
 G4T  H19  CAW  CBS  109.29  3.000
 G4T  H20  CAW  CAY  109.46  3.000
 G4T  H19  CAW  CAY  109.58  3.000
 G4T  CBS  CAW  CAY  110.79  3.000
 G4T  H22  CAX  H21  106.61  3.000
 G4T  H22  CAX  CAV  109.00  3.000
 G4T  H21  CAX  CAV  109.48  3.000
 G4T  H22  CAX  NBT  109.03  3.000
 G4T  H21  CAX  NBT  111.22  3.000
 G4T  CAV  CAX  NBT  111.35  3.000
 G4T  H24  CAV  H23  107.41  3.000
 G4T  H24  CAV  CBS  109.83  3.000
 G4T  H23  CAV  CBS  110.27  3.000
 G4T  H24  CAV  CAX  109.09  3.000
 G4T  H23  CAV  CAX  109.37  3.000
 G4T  CBS  CAV  CAX  110.79  3.000
 G4T  H25  CBS  NBD  107.70  3.000
 G4T  H25  CBS  CAV  108.23  3.000
 G4T  NBD  CBS  CAV  109.74  3.000
 G4T  H25  CBS  CAW  108.65  3.000
 G4T  CAV  CBS  CAW  109.67  3.000
 G4T  NBD  CBS  CAW  112.72  3.000
 G4T  H26  NBD  CBG  119.10  3.000
 G4T  H26  NBD  CBS  116.49  3.000
 G4T  CBG  NBD  CBS  122.67  3.000
 G4T  NBB  CBG  OAC  123.54  3.000
 G4T  OAC  CBG  NBD  123.26  3.000
 G4T  NBB  CBG  NBD  113.19  3.000
 G4T  H27  NBB  CBJ  114.48  3.000
 G4T  H27  NBB  CBG  116.71  3.000
 G4T  CBJ  NBB  CBG  128.75  3.000
 G4T  CAP  CBJ  CAT  119.35  3.000
 G4T  CAP  CBJ  NBB  124.83  3.000
 G4T  CAT  CBJ  NBB  115.82  3.000
 G4T  H28  CAT  CBM  119.25  3.000
 G4T  H28  CAT  CBJ  118.94  3.000
 G4T  CBM  CAT  CBJ  121.81  3.000
 G4T  H29  CAP  CAO  119.33  3.000
 G4T  H29  CAP  CBJ  121.63  3.000
 G4T  CAO  CAP  CBJ  119.03  3.000
 G4T  H30  CAO  CBI  119.49  3.000
 G4T  H30  CAO  CAP  119.12  3.000
 G4T  CBI  CAO  CAP  121.39  3.000
 G4T  CBM  CBI  CL   120.29  3.000
 G4T  CBM  CBI  CAO  120.58  3.000
 G4T  CL   CBI  CAO  119.13  3.000
 G4T  NBC  CBM  CBI  118.98  3.000
 G4T  CBI  CBM  CAT  117.83  3.000
 G4T  NBC  CBM  CAT  123.18  3.000
 G4T  H31  NBC  CBF  115.62  3.000
 G4T  H31  NBC  CBM  115.46  3.000
 G4T  CBF  NBC  CBM  128.76  3.000
 G4T  CAF  CBF  OAB  123.09  3.000
 G4T  OAB  CBF  NBC  123.73  3.000
 G4T  CAF  CBF  NBC  113.18  3.000
 G4T  H33  CAF  H32  105.59  3.000
 G4T  H33  CAF  CAA  110.16  3.000
 G4T  H32  CAF  CAA  110.45  3.000
 G4T  H33  CAF  CBF  107.41  3.000
 G4T  H32  CAF  CBF  109.43  3.000
 G4T  CAA  CAF  CBF  113.45  3.000
 G4T  H36  CAA  H35  107.72  3.000
 G4T  H36  CAA  H34  107.68  3.000
 G4T  H35  CAA  H34  108.07  3.000
 G4T  H36  CAA  CAF  109.75  3.000
 G4T  H35  CAA  CAF  111.69  3.000
 G4T  H34  CAA  CAF  111.78  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
 G4T  CONST_01  CAI  CAG  CAH  CAK     0.00   0.0  0
 G4T  CONST_04  CAI  CAL  CBK  CAK     0.00   0.0  0
 G4T  CONST_05  CBN  CBK  CAK  CAH   180.00   0.0  0
 G4T  CONST_06  CAL  CBK  CAK  CAH     0.00   0.0  0
 G4T  CONST_07  CAL  CAI  CAG  CAH     0.00   0.0  0
 G4T  CONST_08  CBK  CAK  CAH  CAG     0.00   0.0  0
 G4T  CONST_09  CBK  CAL  CAI  CAG     0.00   0.0  0
 G4T  CONST_10  CBN  CBK  CAL  CAI   180.00   0.0  0
 G4T  CONST_13  CBL  CBO  CBN  CBK     0.00   0.0  0
 G4T  CONST_14  NBA  CBO  CBN  CBK   180.00   0.0  0
 G4T  CONST_15  CBR  CAU  CBN  CBK   180.00   0.0  0
 G4T  CONST_18  CBQ  NBA  CBO  CBN     0.00   0.0  0
 G4T  CONST_19  CBQ  CBR  CAU  CBN     0.00   0.0  0
 G4T  CONST_20  CBL  CBO  CBN  CAU   180.00   0.0  0
 G4T  CONST_21  NBA  CBO  CBN  CAU     0.00   0.0  0
 G4T  CONST_22  NBA  CBQ  CBR  CAU     0.00   0.0  0
 G4T  CONST_23  CBO  NBA  CBQ  CBR     0.00   0.0  0
 G4T  CONST_24  CBO  CBN  CAU  CBR     0.00   0.0  0
 G4T  CONST_25  CBL  CBO  NBA  CBQ   180.00   0.0  0
 G4T  CONST_28  CAM  CAQ  CBL  CBO   180.00   0.0  0
 G4T  CONST_29  CAN  CAR  CBL  CBO   180.00   0.0  0
 G4T  CONST_30  CBH  CAM  CAQ  CBL     0.00   0.0  0
 G4T  CONST_31  CBH  CAN  CAR  CBL     0.00   0.0  0
 G4T  CONST_32  CAM  CBH  CAN  CAR     0.00   0.0  0
 G4T  CONST_33  CAM  CAQ  CBL  CAR     0.00   0.0  0
 G4T  CONST_34  CAQ  CAM  CBH  CAN     0.00   0.0  0
 G4T  CONST_35  CAQ  CBL  CAR  CAN     0.00   0.0  0
 G4T  CONST_36  CBI  CBM  CAT  CBJ     0.00   0.0  0
 G4T  CONST_37  CBI  CAO  CAP  CBJ     0.00   0.0  0
 G4T  CONST_38  CAO  CBI  CBM  CAT     0.00   0.0  0
 G4T  CONST_39  CAO  CAP  CBJ  CAT     0.00   0.0  0
 G4T  CONST_40  CBM  CBI  CAO  CAP     0.00   0.0  0
 G4T  CONST_41  CBM  CAT  CBJ  CAP     0.00   0.0  0
 G4T  CONST_42  CAJ  NBE  CBP  CBR     0.00   0.0  0
 G4T  CONST_43  CAZ  CBH  CAN  CAR   180.00   0.0  0
 G4T  CONST_44  CAZ  CBH  CAM  CAQ   180.00   0.0  0
 G4T  CONST_45  CBM  CAT  CBJ  NBB   180.00   0.0  0
 G4T  CONST_46  CAO  CAP  CBJ  NBB   180.00   0.0  0
 G4T  CONST_47  NBC  CBM  CAT  CBJ   180.00   0.0  0
 G4T  CONST_48  CL   CBI  CBM  CAT   180.00   0.0  0
 G4T  CONST_49  CL   CBI  CAO  CAP   180.00   0.0  0
 G4T  CONST_50  NBC  CBM  CBI  CAO   180.00   0.0  0
 G4T  CONST_51  CAJ  NBE  CBP  OAD   180.00   0.0  0
 G4T  CONST_52  H3   CAG  CAH  CAK   180.00   0.0  0
 G4T  CONST_53  H5   CAL  CBK  CAK   180.00   0.0  0
 G4T  CONST_54  H4   CAI  CAG  CAH   180.00   0.0  0
 G4T  CONST_55  H1   CAK  CAH  CAG   180.00   0.0  0
 G4T  CONST_56  H2   CAH  CAG  CAI   180.00   0.0  0
 G4T  CONST_57  H6   CAU  CBN  CBK     0.00   0.0  0
 G4T  CONST_58  H12  CAQ  CBL  CBO     0.00   0.0  0
 G4T  CONST_59  H10  CAR  CBL  CBO     0.00   0.0  0
 G4T  CONST_60  H13  CAM  CAQ  CBL   180.00   0.0  0
 G4T  CONST_61  H11  CAN  CAR  CBL   180.00   0.0  0
 G4T  CONST_62  H30  CAO  CAP  CBJ   180.00   0.0  0
 G4T  CONST_63  H29  CAP  CBJ  CAT   180.00   0.0  0
 G4T  CONST_64  H28  CAT  CBJ  CAP   180.00   0.0  0
 G4T  CONST_65  H37  NBE  CBP  CBR   180.00   0.0  0
 G4T  CONST_66  CAT  CBJ  NBB  CBG   180.00   0.0  0
 G4T  CONST_67  CAP  CBJ  NBB  CBG     0.00   0.0  0
 G4T  CONST_71  H27  NBB  CBJ  CAT     0.00   0.0  0
 G4T  CONST_72  OAC  CBG  NBD  CBS     0.00   0.0  0
 G4T  CONST_73  CBJ  NBB  CBG  OAC     0.00   0.0  0
 G4T  CONST_74  CAF  CBF  NBC  CBM   180.00   0.0  0
 G4T  CONST_75  OAB  CBF  NBC  CBM     0.00   0.0  0
 G4T  CONST_76  CBJ  NBB  CBG  NBD   180.00   0.0  0
 G4T  CONST_77  NBB  CBG  NBD  CBS   180.00   0.0  0
 G4T  CONST_78  H26  NBD  CBG  OAC   180.00   0.0  0
 G4T  Var_01    CBS  CAV  CAX  NBT    56.59  30.0  1
 G4T  Var_02    CBS  CAW  CAY  NBT   -56.69  30.0  1
 G4T  Var_03    CAV  CAX  NBT  CAY   -59.46  30.0  1
 G4T  Var_04    CAX  NBT  CAY  CAW    59.47  30.0  1
 G4T  Var_05    NBT  CAZ  CBH  CAN   -50.78  30.0  2
 G4T  Var_06    CAA  CAF  CBF  NBC  -167.61  30.0  2
 G4T  Var_07    H34  CAA  CAF  CBF   -59.60  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
 G4T  chir_01  CBS  NBD  CAV  CAW  positiv

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
 G4T  plan-1  CAK  0.020
 G4T  plan-1  CAH  0.020
 G4T  plan-1  CAG  0.020
 G4T  plan-1  CAI  0.020
 G4T  plan-1  CAL  0.020
 G4T  plan-1  CBK  0.020
 G4T  plan-1  CBN  0.020
 G4T  plan-1  H1   0.020
 G4T  plan-1  H2   0.020
 G4T  plan-1  H3   0.020
 G4T  plan-1  H4   0.020
 G4T  plan-1  H5   0.020
 G4T  plan-2  CBO  0.020
 G4T  plan-2  CBL  0.020
 G4T  plan-2  CAR  0.020
 G4T  plan-2  CAN  0.020
 G4T  plan-2  CAQ  0.020
 G4T  plan-2  CAM  0.020
 G4T  plan-2  CBH  0.020
 G4T  plan-2  CAZ  0.020
 G4T  plan-2  H10  0.020
 G4T  plan-2  H11  0.020
 G4T  plan-2  H12  0.020
 G4T  plan-2  H13  0.020
 G4T  plan-3  NBB  0.020
 G4T  plan-3  CBJ  0.020
 G4T  plan-3  CAT  0.020
 G4T  plan-3  CAP  0.020
 G4T  plan-3  CAO  0.020
 G4T  plan-3  CBI  0.020
 G4T  plan-3  CL   0.020
 G4T  plan-3  CBM  0.020
 G4T  plan-3  NBC  0.020
 G4T  plan-3  H28  0.020
 G4T  plan-3  H29  0.020
 G4T  plan-3  H30  0.020
 G4T  plan-4  CBK  0.020
 G4T  plan-4  CBN  0.020
 G4T  plan-4  CAU  0.020
 G4T  plan-4  CBR  0.020
 G4T  plan-4  CBP  0.020
 G4T  plan-4  OAD  0.020
 G4T  plan-4  NBE  0.020
 G4T  plan-4  CAJ  0.020
 G4T  plan-4  CAS  0.020
 G4T  plan-4  CBQ  0.020
 G4T  plan-4  NBA  0.020
 G4T  plan-4  CBO  0.020
 G4T  plan-4  CBL  0.020
 G4T  plan-4  H6   0.020
 G4T  plan-4  H7   0.020
 G4T  plan-4  H8   0.020
 G4T  plan-4  H37  0.020
 G4T  plan-5  CBM  0.020
 G4T  plan-5  NBC  0.020
 G4T  plan-5  CBF  0.020
 G4T  plan-5  OAB  0.020
 G4T  plan-5  CAF  0.020
 G4T  plan-5  H31  0.020
 G4T  plan-6  CBS  0.020
 G4T  plan-6  NBD  0.020
 G4T  plan-6  CBG  0.020
 G4T  plan-6  OAC  0.020
 G4T  plan-6  NBB  0.020
 G4T  plan-6  CBJ  0.020
 G4T  plan-6  H26  0.020
 G4T  plan-6  H27  0.020

