# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:43:40 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: ~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C(=O)C(=O)N(CC)c2cc(N3CCCCC3)c(NC(=O)CN4CCN(C)CC4)cc12
#
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
 KGU  KGU  ~{N}-[1,4-diethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-2-(4-methylpiperazin-1-yl)ethanamide  ligand  69  33  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KGU
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
 KGU  N    N  NR6   0  -0.415  -4.3847   0.6233  -0.5325
 KGU  CA   C  CH2   0  -0.415  -3.0920   1.2481  -0.5321
 KGU  C    C  C     0   0.520  -1.9542   0.2388  -0.5542
 KGU  O    O  O     0  -0.458  -2.0610  -0.8730  -1.0350
 KGU  CAA  C  CH3   0  -0.665   0.4707  -4.4245   0.8581
 KGU  CAB  C  CH3   0  -0.663   6.0904   0.1806  -0.6656
 KGU  CAC  C  CH3   0  -0.517  -8.3861  -0.3754   0.3162
 KGU  CAG  C  CR16  0  -0.447   0.7209  -1.1817  -0.1237
 KGU  CAH  C  CR16  0  -0.423   2.8213   0.5625   0.2549
 KGU  CAI  C  CH2   0  -0.443   1.1746   5.3207   0.0023
 KGU  CAJ  C  CH2   0  -0.433   1.4303   4.6051   1.3237
 KGU  CAK  C  CH2   0  -0.438   0.3806   4.4272  -0.9424
 KGU  CAL  C  CH2   0  -0.352   1.1646  -3.9842  -0.4196
 KGU  CAM  C  CH2   0  -0.352   5.4987  -0.4007   0.6071
 KGU  CAN  C  CH2   0  -0.303   2.0806   3.2506   1.0876
 KGU  CAO  C  CH2   0  -0.314   1.0531   3.0737  -1.0996
 KGU  CAP  C  C     0  -0.283  -6.0391  -0.7034   0.6729
 KGU  CAQ  C  C     0  -0.285  -6.7762   0.8719  -0.9447
 KGU  CAR  C  C     0  -0.292  -4.6897  -0.0143   0.7361
 KGU  CAS  C  C     0  -0.287  -5.4303   1.5673  -0.8852
 KGU  CAW  C  CR6   0   0.341   0.4698   0.1761  -0.0247
 KGU  CAX  C  CR6   0   0.267   1.5400   1.0703   0.1432
 KGU  CAY  C  CR6   0   0.450   3.5021  -3.5769  -0.0084
 KGU  CAZ  C  CR6   0   0.449   4.6590  -2.6219   0.2116
 KGU  CBA  C  CR66  0   0.389   2.0191  -1.6828  -0.0383
 KGU  CBB  C  CR66  0   0.379   3.0833  -0.8053   0.1912
 KGU  NAU  N  NH1   0  -0.738  -0.8067   0.7345  -0.0310
 KGU  NBC  N  NR6   0  -0.412  -7.0802   0.2409   0.3231
 KGU  NBE  N  NT    0  -0.520   1.2442   2.4455   0.2103
 KGU  NBF  N  NR6   0  -0.576   2.2644  -3.0518  -0.1665
 KGU  NBG  N  NR6   0  -0.575   4.3782  -1.3046   0.3453
 KGU  OAE  O  O     0  -0.452   3.7383  -4.7676  -0.0488
 KGU  OAF  O  O     0  -0.453   5.7811  -3.0822   0.2759
 KGU  H2   H  HCH2  0   0.289  -2.9888   1.8466  -1.4448
 KGU  H3   H  HCH2  0   0.229  -2.9563   1.9523   0.3069
 KGU  H4   H  HCH3  0   0.242   1.1620  -4.9483   1.5173
 KGU  H5   H  HCH3  0   0.236   0.0510  -3.5809   1.4062
 KGU  H6   H  HCH3  0   0.247  -0.3454  -5.1044   0.6157
 KGU  H7   H  HCH3  0   0.235   5.3572   0.7473  -1.2396
 KGU  H8   H  HCH3  0   0.246   6.9099   0.8527  -0.4132
 KGU  H9   H  HCH3  0   0.242   6.4869  -0.6067  -1.3055
 KGU  H10  H  HCH3  0   0.232  -8.6052  -0.7985   1.2978
 KGU  H11  H  HCH3  0   0.232  -9.1504   0.3721   0.0968
 KGU  H12  H  HCH3  0   0.191  -8.4841  -1.1828  -0.4268
 KGU  H13  H  HCR6  0   0.291  -0.1137  -1.8519  -0.2292
 KGU  H14  H  HCR6  0   0.276   3.6329   1.2646   0.3721
 KGU  H15  H  HCH2  0   0.237   0.6498   6.2629   0.1721
 KGU  H16  H  HCH2  0   0.216   2.1331   5.5749  -0.4625
 KGU  H17  H  HCH2  0   0.236   2.0780   5.2041   1.9672
 KGU  H18  H  HCH2  0   0.221   0.4872   4.4610   1.8589
 KGU  H19  H  HCH2  0   0.216  -0.6315   4.2807  -0.5516
 KGU  H20  H  HCH2  0   0.238   0.2782   4.8940  -1.9242
 KGU  H21  H  HCH2  0   0.284   1.5758  -4.8437  -0.9416
 KGU  H22  H  HCH2  0   0.268   0.4680  -3.5133  -1.1104
 KGU  H23  H  HCH2  0   0.284   6.2534  -0.9624   1.1501
 KGU  H24  H  HCH2  0   0.267   5.1593   0.3815   1.2832
 KGU  H25  H  HCH2  0   0.204   3.0850   3.4095   0.6637
 KGU  H26  H  HCH2  0   0.252   2.2090   2.7201   2.0325
 KGU  H27  H  HCH2  0   0.254   0.4442   2.4191  -1.7257
 KGU  H28  H  HCH2  0   0.222   2.0205   3.1920  -1.6123
 KGU  H29  H  H     0   0.190  -5.9864  -1.5382  -0.0487
 KGU  H30  H  H     0   0.237  -6.2633  -1.1379   1.6500
 KGU  H31  H  H     0   0.236  -7.5484   1.6111  -1.1710
 KGU  H32  H  H     0   0.190  -6.7708   0.1418  -1.7735
 KGU  H33  H  H     0   0.242  -3.9272  -0.7608   0.9652
 KGU  H34  H  H     0   0.196  -4.6921   0.7167   1.5629
 KGU  H35  H  H     0   0.195  -5.4858   2.4018  -0.1653
 KGU  H36  H  H     0   0.241  -5.2050   1.9990  -1.8630
 KGU  H37  H  HNH1  0   0.405  -0.8191   1.6801   0.3333

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
 KGU  OAF  CAZ  double    1.215  0.020  1.215
 KGU  OAE  CAY  double    1.215  0.020  1.215
 KGU  CAZ  CAY  single    1.516  0.020  1.516
 KGU  CAZ  NBG  single    1.353  0.020  1.353
 KGU  CAB  CAM  single    1.519  0.020  1.519
 KGU  CAY  NBF  single    1.354  0.020  1.354
 KGU  CAM  NBG  single    1.463  0.020  1.463
 KGU  CAA  CAL  single    1.519  0.020  1.519
 KGU  NBG  CBB  single    1.396  0.020  1.396
 KGU  NBF  CAL  single    1.464  0.020  1.464
 KGU  NBF  CBA  single    1.397  0.020  1.397
 KGU  CBB  CBA  aromatic  1.398  0.020  1.398
 KGU  CBB  CAH  aromatic  1.394  0.020  1.394
 KGU  CBA  CAG  aromatic  1.394  0.020  1.394
 KGU  CAH  CAX  aromatic  1.383  0.020  1.383
 KGU  CAG  CAW  aromatic  1.384  0.020  1.384
 KGU  CAX  CAW  aromatic  1.405  0.020  1.405
 KGU  CAX  NBE  single    1.408  0.020  1.408
 KGU  CAW  NAU  single    1.393  0.020  1.393
 KGU  CAO  NBE  single    1.465  0.020  1.465
 KGU  CAO  CAK  single    1.520  0.020  1.520
 KGU  NBE  CAN  single    1.455  0.020  1.455
 KGU  O    C    double    1.216  0.020  1.216
 KGU  NAU  C    single    1.355  0.020  1.355
 KGU  CAK  CAI  single    1.524  0.020  1.524
 KGU  C    CA   single    1.521  0.020  1.521
 KGU  CAR  CAP  single    1.517  0.020  1.517
 KGU  CAR  N    single    1.452  0.020  1.452
 KGU  CAP  NBC  single    1.448  0.020  1.448
 KGU  CAN  CAJ  single    1.521  0.020  1.521
 KGU  CAI  CAJ  single    1.524  0.020  1.524
 KGU  CA   N    single    1.436  0.020  1.436
 KGU  N    CAS  single    1.452  0.020  1.452
 KGU  NBC  CAC  single    1.444  0.020  1.444
 KGU  NBC  CAQ  single    1.448  0.020  1.448
 KGU  CAS  CAQ  single    1.516  0.020  1.516
 KGU  CA   H2   single    0.970  0.020  1.090
 KGU  CA   H3   single    0.970  0.020  1.090
 KGU  CAA  H4   single    0.970  0.020  1.090
 KGU  CAA  H5   single    0.970  0.020  1.090
 KGU  CAA  H6   single    0.970  0.020  1.090
 KGU  CAB  H7   single    0.970  0.020  1.090
 KGU  CAB  H8   single    0.970  0.020  1.090
 KGU  CAB  H9   single    0.970  0.020  1.090
 KGU  CAC  H10  single    0.970  0.020  1.090
 KGU  CAC  H11  single    0.970  0.020  1.090
 KGU  CAC  H12  single    0.970  0.020  1.090
 KGU  CAG  H13  single    0.930  0.020  1.080
 KGU  CAH  H14  single    0.930  0.020  1.080
 KGU  CAI  H15  single    0.970  0.020  1.090
 KGU  CAI  H16  single    0.970  0.020  1.090
 KGU  CAJ  H17  single    0.970  0.020  1.090
 KGU  CAJ  H18  single    0.970  0.020  1.090
 KGU  CAK  H19  single    0.970  0.020  1.090
 KGU  CAK  H20  single    0.970  0.020  1.090
 KGU  CAL  H21  single    0.970  0.020  1.090
 KGU  CAL  H22  single    0.970  0.020  1.090
 KGU  CAM  H23  single    0.970  0.020  1.090
 KGU  CAM  H24  single    0.970  0.020  1.090
 KGU  CAN  H25  single    0.970  0.020  1.090
 KGU  CAN  H26  single    0.970  0.020  1.090
 KGU  CAO  H27  single    0.970  0.020  1.090
 KGU  CAO  H28  single    0.970  0.020  1.090
 KGU  CAP  H29  single    0.970  0.020  1.090
 KGU  CAP  H30  single    0.970  0.020  1.090
 KGU  CAQ  H31  single    0.970  0.020  1.090
 KGU  CAQ  H32  single    0.970  0.020  1.090
 KGU  CAR  H33  single    0.970  0.020  1.090
 KGU  CAR  H34  single    0.970  0.020  1.090
 KGU  CAS  H35  single    0.970  0.020  1.090
 KGU  CAS  H36  single    0.970  0.020  1.090
 KGU  NAU  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
 KGU  CAS  N    CAR  110.27  3.000
 KGU  CAS  N    CA   111.44  3.000
 KGU  CAR  N    CA   112.32  3.000
 KGU  H3   CA   H2   105.84  3.000
 KGU  H3   CA   C    110.03  3.000
 KGU  H2   CA   C    106.25  3.000
 KGU  H3   CA   N    112.86  3.000
 KGU  H2   CA   N    108.78  3.000
 KGU  C    CA   N    112.63  3.000
 KGU  NAU  C    O    124.16  3.000
 KGU  NAU  C    CA   112.65  3.000
 KGU  O    C    CA   123.14  3.000
 KGU  H6   CAA  H5   107.84  3.000
 KGU  H6   CAA  H4   108.05  3.000
 KGU  H5   CAA  H4   108.19  3.000
 KGU  H6   CAA  CAL  109.63  3.000
 KGU  H5   CAA  CAL  111.99  3.000
 KGU  H4   CAA  CAL  111.00  3.000
 KGU  H9   CAB  H8   107.95  3.000
 KGU  H9   CAB  H7   108.13  3.000
 KGU  H8   CAB  H7   107.89  3.000
 KGU  H9   CAB  CAM  110.94  3.000
 KGU  H8   CAB  CAM  109.56  3.000
 KGU  H7   CAB  CAM  112.22  3.000
 KGU  H12  CAC  H11  107.71  3.000
 KGU  H12  CAC  H10  107.74  3.000
 KGU  H11  CAC  H10  107.81  3.000
 KGU  H12  CAC  NBC  113.36  3.000
 KGU  H11  CAC  NBC  110.00  3.000
 KGU  H10  CAC  NBC  110.05  3.000
 KGU  H13  CAG  CBA  120.31  3.000
 KGU  H13  CAG  CAW  118.51  3.000
 KGU  CBA  CAG  CAW  121.13  3.000
 KGU  H14  CAH  CBB  120.12  3.000
 KGU  H14  CAH  CAX  117.81  3.000
 KGU  CBB  CAH  CAX  122.06  3.000
 KGU  H16  CAI  H15  106.65  3.000
 KGU  H16  CAI  CAK  109.21  3.000
 KGU  H15  CAI  CAK  110.61  3.000
 KGU  H16  CAI  CAJ  109.27  3.000
 KGU  H15  CAI  CAJ  110.55  3.000
 KGU  CAK  CAI  CAJ  110.46  3.000
 KGU  H18  CAJ  H17  107.17  3.000
 KGU  H18  CAJ  CAN  109.10  3.000
 KGU  H17  CAJ  CAN  109.05  3.000
 KGU  H18  CAJ  CAI  109.96  3.000
 KGU  H17  CAJ  CAI  110.66  3.000
 KGU  CAN  CAJ  CAI  110.81  3.000
 KGU  H20  CAK  H19  106.95  3.000
 KGU  H20  CAK  CAO  109.23  3.000
 KGU  H19  CAK  CAO  109.08  3.000
 KGU  H20  CAK  CAI  110.83  3.000
 KGU  H19  CAK  CAI  109.81  3.000
 KGU  CAO  CAK  CAI  110.85  3.000
 KGU  H22  CAL  H21  106.24  3.000
 KGU  H22  CAL  NBF  108.37  3.000
 KGU  H21  CAL  NBF  107.61  3.000
 KGU  H22  CAL  CAA  111.53  3.000
 KGU  H21  CAL  CAA  110.34  3.000
 KGU  NBF  CAL  CAA  112.48  3.000
 KGU  H24  CAM  H23  106.14  3.000
 KGU  H24  CAM  NBG  108.44  3.000
 KGU  H23  CAM  NBG  107.58  3.000
 KGU  H24  CAM  CAB  111.53  3.000
 KGU  H23  CAM  CAB  110.24  3.000
 KGU  NBG  CAM  CAB  112.62  3.000
 KGU  H26  CAN  H25  107.22  3.000
 KGU  H26  CAN  NBE  108.71  3.000
 KGU  H25  CAN  NBE  111.83  3.000
 KGU  H26  CAN  CAJ  110.42  3.000
 KGU  H25  CAN  CAJ  108.73  3.000
 KGU  NBE  CAN  CAJ  109.91  3.000
 KGU  H28  CAO  H27  106.70  3.000
 KGU  H28  CAO  NBE  110.35  3.000
 KGU  H27  CAO  NBE  109.18  3.000
 KGU  H28  CAO  CAK  109.95  3.000
 KGU  H27  CAO  CAK  110.28  3.000
 KGU  NBE  CAO  CAK  110.31  3.000
 KGU  H30  CAP  H29  107.06  3.000
 KGU  H30  CAP  NBC  109.14  3.000
 KGU  H29  CAP  NBC  111.67  3.000
 KGU  H30  CAP  CAR  109.03  3.000
 KGU  H29  CAP  CAR  109.15  3.000
 KGU  NBC  CAP  CAR  110.69  3.000
 KGU  H32  CAQ  H31  107.17  3.000
 KGU  H32  CAQ  NBC  111.71  3.000
 KGU  H31  CAQ  NBC  109.13  3.000
 KGU  H32  CAQ  CAS  109.17  3.000
 KGU  H31  CAQ  CAS  108.98  3.000
 KGU  NBC  CAQ  CAS  110.60  3.000
 KGU  H34  CAR  H33  107.30  3.000
 KGU  H34  CAR  CAP  109.29  3.000
 KGU  H33  CAR  CAP  108.64  3.000
 KGU  H34  CAR  N    111.35  3.000
 KGU  H33  CAR  N    109.69  3.000
 KGU  CAP  CAR  N    110.48  3.000
 KGU  H36  CAS  H35  107.19  3.000
 KGU  H36  CAS  CAQ  109.22  3.000
 KGU  H35  CAS  CAQ  109.14  3.000
 KGU  H36  CAS  N    109.01  3.000
 KGU  H35  CAS  N    111.68  3.000
 KGU  CAQ  CAS  N    110.52  3.000
 KGU  NAU  CAW  CAX  116.32  3.000
 KGU  NAU  CAW  CAG  123.98  3.000
 KGU  CAX  CAW  CAG  119.65  3.000
 KGU  NBE  CAX  CAW  117.86  3.000
 KGU  NBE  CAX  CAH  123.33  3.000
 KGU  CAW  CAX  CAH  118.80  3.000
 KGU  OAE  CAY  NBF  123.66  3.000
 KGU  NBF  CAY  CAZ  118.05  3.000
 KGU  OAE  CAY  CAZ  118.29  3.000
 KGU  OAF  CAZ  NBG  123.73  3.000
 KGU  NBG  CAZ  CAY  117.97  3.000
 KGU  OAF  CAZ  CAY  118.29  3.000
 KGU  NBF  CBA  CBB  119.77  3.000
 KGU  CBB  CBA  CAG  119.55  3.000
 KGU  NBF  CBA  CAG  120.67  3.000
 KGU  NBG  CBB  CBA  119.96  3.000
 KGU  CBA  CBB  CAH  118.70  3.000
 KGU  NBG  CBB  CAH  121.34  3.000
 KGU  H37  NAU  CAW  112.55  3.000
 KGU  H37  NAU  C    118.02  3.000
 KGU  CAW  NAU  C    129.13  3.000
 KGU  CAQ  NBC  CAP  110.16  3.000
 KGU  CAQ  NBC  CAC  111.81  3.000
 KGU  CAP  NBC  CAC  111.89  3.000
 KGU  CAX  NBE  CAO  113.79  3.000
 KGU  CAO  NBE  CAN  112.13  3.000
 KGU  CAX  NBE  CAN  116.63  3.000
 KGU  CBA  NBF  CAY  122.01  3.000
 KGU  CBA  NBF  CAL  120.55  3.000
 KGU  CAY  NBF  CAL  117.38  3.000
 KGU  CBB  NBG  CAZ  121.97  3.000
 KGU  CBB  NBG  CAM  120.59  3.000
 KGU  CAZ  NBG  CAM  117.39  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
 KGU  CONST_01  CAH  CBB  CBA  CAG     0.00   0.0  0
 KGU  CONST_02  CAH  CAX  CAW  CAG     0.00   0.0  0
 KGU  CONST_03  CBB  CBA  CAG  CAW     0.00   0.0  0
 KGU  CONST_04  CBB  CAH  CAX  CAW     0.00   0.0  0
 KGU  CONST_05  CBA  CBB  CAH  CAX     0.00   0.0  0
 KGU  CONST_06  CBA  CAG  CAW  CAX     0.00   0.0  0
 KGU  CONST_07  NBE  CAX  CAW  CAG   180.00   0.0  0
 KGU  CONST_08  NBE  CAX  CAH  CBB   180.00   0.0  0
 KGU  CONST_09  CBB  NBG  CAZ  CAY     0.00   0.0  0
 KGU  CONST_10  CBA  NBF  CAY  CAZ     0.00   0.0  0
 KGU  CONST_11  NAU  CAW  CAX  CAH   180.00   0.0  0
 KGU  CONST_12  NAU  CAW  CAG  CBA   180.00   0.0  0
 KGU  CONST_13  NBE  CAX  CAW  NAU     0.00   0.0  0
 KGU  CONST_14  CAZ  CAY  NBF  CAL   180.00   0.0  0
 KGU  CONST_15  CAY  CAZ  NBG  CAM   180.00   0.0  0
 KGU  CONST_16  OAE  CAY  NBF  CBA   180.00   0.0  0
 KGU  CONST_17  OAF  CAZ  NBG  CBB   180.00   0.0  0
 KGU  CONST_18  H14  CAH  CAX  CAW   180.00   0.0  0
 KGU  CONST_19  H13  CAG  CAW  CAX   180.00   0.0  0
 KGU  CONST_22  OAE  CAY  NBF  CAL     0.00   0.0  0
 KGU  CONST_23  OAF  CAZ  NBG  CAM     0.00   0.0  0
 KGU  CONST_25  CAW  NAU  C    CA    180.00   0.0  0
 KGU  CONST_26  CAW  NAU  C    O       0.00   0.0  0
 KGU  Var_01    NBC  CAP  CAR  N     -57.57  30.0  1
 KGU  Var_02    NBC  CAQ  CAS  N      57.74  30.0  1
 KGU  Var_03    CAO  NBE  CAX  CAH    99.70  30.0  2
 KGU  Var_04    NBE  CAO  CAK  CAI    55.66  30.0  1
 KGU  Var_05    NBE  CAN  CAJ  CAI   -56.88  30.0  1
 KGU  Var_06    CAX  NBE  CAN  CAJ  -165.64  30.0  1
 KGU  Var_07    CAO  CAK  CAI  CAJ   -52.98  30.0  1
 KGU  Var_08    CAN  CAJ  CAI  CAK    53.58  30.0  1
 KGU  Var_09    CAS  N    CAR  CAP    57.15  30.0  1
 KGU  Var_10    CAS  CAQ  NBC  CAP   -57.69  30.0  1
 KGU  Var_11    CAR  CAP  NBC  CAQ    57.64  30.0  1
 KGU  Var_12    CAR  N    CAS  CAQ   -57.28  30.0  1
 KGU  Var_13    CAY  NBF  CAL  CAA    92.17  30.0  2
 KGU  Var_14    CAZ  NBG  CAM  CAB    92.23  30.0  3
 KGU  Var_15    H10  CAC  NBC  CAP    58.64  30.0  3
 KGU  Var_16    O    C    CA   N      27.20  30.0  2
 KGU  Var_17    H4   CAA  CAL  NBF   -61.46  30.0  3
 KGU  Var_18    H7   CAB  CAM  NBG    59.51  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
 KGU  plan-1  CA   0.020
 KGU  plan-1  C    0.020
 KGU  plan-1  O    0.020
 KGU  plan-1  CAW  0.020
 KGU  plan-1  NAU  0.020
 KGU  plan-1  H37  0.020
 KGU  plan-2  CAG  0.020
 KGU  plan-2  CAH  0.020
 KGU  plan-2  CAL  0.020
 KGU  plan-2  CAM  0.020
 KGU  plan-2  CAW  0.020
 KGU  plan-2  CAX  0.020
 KGU  plan-2  CAY  0.020
 KGU  plan-2  CAZ  0.020
 KGU  plan-2  CBA  0.020
 KGU  plan-2  CBB  0.020
 KGU  plan-2  NAU  0.020
 KGU  plan-2  NBE  0.020
 KGU  plan-2  NBF  0.020
 KGU  plan-2  NBG  0.020
 KGU  plan-2  OAE  0.020
 KGU  plan-2  OAF  0.020
 KGU  plan-2  H13  0.020
 KGU  plan-2  H14  0.020

