# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 15:14:01 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: 2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NCCNC1=C(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)C(=O)C1=O
#
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
 EUW  EUW  2-[[2-[[4-[[[3,4-bis(oxidanylidene)-2-[2-(propanoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]phenyl]amino]-5-chloranyl-pyrimidin-4-yl]amino]-~{N}-methyl-benzamide  ligand  70  41  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EUW
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
 EUW  C4   C   CR6   0   0.634    5.3674   0.6044   0.5044
 EUW  C5   C   CR6   0  -0.256    5.1668   1.3540   1.6891
 EUW  C6   C   CR16  0   0.036    3.9126   1.8600   1.9072
 EUW  N1   N   N     0  -0.488    2.8996   1.6847   1.0617
 EUW  N3   N   N     0  -0.523    4.3565   0.4317  -0.3260
 EUW  C2   C   CR6   0   0.621    3.1764   0.9762  -0.0234
 EUW  CAH  C   CR6   0   0.360    0.8819   1.1249  -1.0352
 EUW  CAI  C   CR16  0  -0.345    0.2077   0.7861  -2.2132
 EUW  CAJ  C   CR16  0  -0.282   -1.1237   1.1148  -2.3880
 EUW  CAK  C   CR6   0   0.075   -1.8323   1.7891  -1.3994
 EUW  CAL  C   CR16  0  -0.280   -1.1597   2.1168  -0.2278
 EUW  CAM  C   CR16  0  -0.300    0.1767   1.8013  -0.0351
 EUW  CAN  C   CH2   0  -0.370   -3.2854   2.1209  -1.5837
 EUW  CAP  C   C     0   0.220   -5.2643   1.4598  -0.2905
 EUW  CAQ  C   C     0   0.220   -6.2887   0.6944   0.2882
 EUW  CAR  C   C     0   0.232   -7.0394   1.8913   0.6676
 EUW  CAS  C   C     0   0.227   -5.9419   2.7127   0.0530
 EUW  CAW  C   CH2   0  -0.311   -7.7130  -1.1603   0.9852
 EUW  CAX  C   CH2   0  -0.301   -8.8310  -1.2065  -0.0585
 EUW  CAZ  C   C     0   0.557  -10.2376  -3.1275   0.5261
 EUW  CBA  C   CH2   0  -0.571  -11.5368  -3.5541   1.1767
 EUW  CBB  C   CH3   0  -0.660  -12.0867  -4.8504   0.6040
 EUW  CBE  C   CR6   0   0.353    6.9872  -0.7006  -0.8454
 EUW  CBF  C   CR6   0  -0.121    8.0443  -1.6177  -0.6663
 EUW  CBG  C   CR16  0  -0.295    8.5047  -2.3472  -1.7615
 EUW  CBH  C   CR16  0  -0.256    7.9314  -2.2122  -3.0131
 EUW  CBI  C   CR16  0  -0.251    6.8830  -1.3195  -3.1784
 EUW  CBJ  C   CR16  0  -0.286    6.4164  -0.5685  -2.1131
 EUW  CBK  C   C     0   0.558    8.7074  -1.7781   0.6623
 EUW  CBN  C   CH3   0  -0.515    9.9064  -3.2621   2.1739
 EUW  NAG  N   NH1   0  -0.770    2.2162   0.7464  -0.9602
 EUW  NAO  N   NH1   0  -0.635   -4.1297   1.1520  -0.9003
 EUW  NAV  N   NH1   0  -0.646   -6.4884  -0.6071   0.4436
 EUW  NAY  N   NH1   0  -0.635  -10.0397  -1.7977   0.4594
 EUW  NBD  N   NH1   0  -0.794    6.5790   0.0664   0.2444
 EUW  NBM  N   NH1   0  -0.623    9.2081  -2.9849   0.9397
 EUW  OAT  O   O     0  -0.442   -5.7154   3.8964  -0.0967
 EUW  OAU  O   O     0  -0.443   -8.0953   2.1167   1.2235
 EUW  OBC  O   O     0  -0.502   -9.4182  -3.9335   0.1065
 EUW  OBL  O   O     0  -0.511    8.7946  -0.8421   1.4595
 EUW  CL1  CL  CL    0  -0.113    6.4432   1.6195   2.8192
 EUW  H1   H   HCR6  0   0.290    3.7090   2.4370   2.8023
 EUW  H2   H   HCR6  0   0.269    0.7351   0.2629  -3.0025
 EUW  H3   H   HCR6  0   0.257   -1.6147   0.8416  -3.3145
 EUW  H4   H   HCR6  0   0.253   -1.6839   2.6414   0.5628
 EUW  H5   H   HCR6  0   0.285    0.6659   2.0848   0.8820
 EUW  H6   H   HCH2  0   0.277   -3.5098   3.1081  -1.1831
 EUW  H7   H   HCH2  0   0.262   -3.5319   2.1431  -2.6492
 EUW  H8   H   HCH2  0   0.260   -8.0287  -0.5739   1.8478
 EUW  H9   H   HCH2  0   0.269   -7.4891  -2.1651   1.3390
 EUW  H10  H   HCH2  0   0.258   -9.0690  -0.1953  -0.3888
 EUW  H11  H   HCH2  0   0.250   -8.4966  -1.7655  -0.9332
 EUW  H12  H   HCH2  0   0.269  -11.3370  -3.6765   2.2460
 EUW  H13  H   HCH2  0   0.251  -12.2790  -2.7571   1.0996
 EUW  H14  H   HCH3  0   0.228  -12.3438  -4.7439  -0.4501
 EUW  H15  H   HCH3  0   0.229  -11.3677  -5.6627   0.6939
 EUW  H16  H   HCH3  0   0.235  -12.9898  -5.1451   1.1370
 EUW  H17  H   HCR6  0   0.266    9.3425  -3.0222  -1.6432
 EUW  H18  H   HCR6  0   0.264    8.3056  -2.7889  -3.8479
 EUW  H19  H   HCR6  0   0.266    6.4266  -1.1901  -4.1510
 EUW  H20  H   HCR6  0   0.283    5.6109   0.1293  -2.2695
 EUW  H21  H   HCH3  0   0.245   10.7269  -2.5630   2.3276
 EUW  H22  H   HCH3  0   0.242    9.2425  -3.2097   3.0381
 EUW  H23  H   HCH3  0   0.255   10.3167  -4.2660   2.1151
 EUW  H24  H   HNH1  0   0.410    2.5565   0.2181  -1.7494
 EUW  H25  H   HNH1  0   0.405   -3.9230   0.1787  -1.0680
 EUW  H26  H   HNH1  0   0.409   -5.8396  -1.2509   0.0188
 EUW  H27  H   HNH1  0   0.403  -10.7397  -1.1834   0.8415
 EUW  H28  H   HNH1  0   0.428    7.2801   0.1259   0.9785
 EUW  H29  H   HNH1  0   0.415    9.0144  -3.7576   0.3253

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
 EUW  CBN  NBM  single    1.445  0.020  1.445
 EUW  NBM  CBK  single    1.336  0.020  1.336
 EUW  OBL  CBK  double    1.233  0.020  1.233
 EUW  CBK  CBF  single    1.493  0.020  1.493
 EUW  CL1  C5   single    1.725  0.020  1.725
 EUW  C5   C6   aromatic  1.370  0.020  1.370
 EUW  C5   C4   aromatic  1.416  0.020  1.416
 EUW  C6   N1   aromatic  1.331  0.020  1.331
 EUW  CBF  CBG  aromatic  1.394  0.020  1.394
 EUW  CBF  CBE  aromatic  1.411  0.020  1.411
 EUW  NBD  C4   single    1.351  0.020  1.351
 EUW  NBD  CBE  single    1.394  0.020  1.394
 EUW  C4   N3   aromatic  1.320  0.020  1.320
 EUW  CBG  CBH  aromatic  1.383  0.020  1.383
 EUW  N1   C2   aromatic  1.325  0.020  1.325
 EUW  CBE  CBJ  aromatic  1.397  0.020  1.397
 EUW  N3   C2   aromatic  1.334  0.020  1.334
 EUW  C2   NAG  single    1.361  0.020  1.361
 EUW  CBH  CBI  aromatic  1.387  0.020  1.387
 EUW  NAG  CAH  single    1.389  0.020  1.389
 EUW  CBJ  CBI  aromatic  1.384  0.020  1.384
 EUW  CAM  CAH  aromatic  1.398  0.020  1.398
 EUW  CAM  CAL  aromatic  1.387  0.020  1.387
 EUW  CAH  CAI  aromatic  1.399  0.020  1.399
 EUW  CAL  CAK  aromatic  1.390  0.020  1.390
 EUW  CAI  CAJ  aromatic  1.383  0.020  1.383
 EUW  CAK  CAJ  aromatic  1.391  0.020  1.391
 EUW  CAK  CAN  single    1.502  0.020  1.502
 EUW  OAT  CAS  double    1.214  0.020  1.214
 EUW  CAN  NAO  single    1.456  0.020  1.456
 EUW  CAS  CAP  single    1.465  0.020  1.465
 EUW  CAS  CAR  single    1.502  0.020  1.502
 EUW  NAO  CAP  single    1.324  0.020  1.324
 EUW  CAP  CAQ  double    1.404  0.020  1.404
 EUW  CAR  OAU  double    1.214  0.020  1.214
 EUW  CAR  CAQ  single    1.463  0.020  1.463
 EUW  CAQ  NAV  single    1.326  0.020  1.326
 EUW  NAV  CAW  single    1.449  0.020  1.449
 EUW  CAW  CAX  single    1.530  0.020  1.530
 EUW  CAX  NAY  single    1.442  0.020  1.442
 EUW  CBB  CBA  single    1.520  0.020  1.520
 EUW  NAY  CAZ  single    1.346  0.020  1.346
 EUW  CBA  CAZ  single    1.514  0.020  1.514
 EUW  CAZ  OBC  double    1.224  0.020  1.224
 EUW  C6   H1   single    0.930  0.020  1.080
 EUW  CAI  H2   single    0.930  0.020  1.080
 EUW  CAJ  H3   single    0.930  0.020  1.080
 EUW  CAL  H4   single    0.930  0.020  1.080
 EUW  CAM  H5   single    0.930  0.020  1.080
 EUW  CAN  H6   single    0.970  0.020  1.090
 EUW  CAN  H7   single    0.970  0.020  1.090
 EUW  CAW  H8   single    0.970  0.020  1.090
 EUW  CAW  H9   single    0.970  0.020  1.090
 EUW  CAX  H10  single    0.970  0.020  1.090
 EUW  CAX  H11  single    0.970  0.020  1.090
 EUW  CBA  H12  single    0.970  0.020  1.090
 EUW  CBA  H13  single    0.970  0.020  1.090
 EUW  CBB  H14  single    0.970  0.020  1.090
 EUW  CBB  H15  single    0.970  0.020  1.090
 EUW  CBB  H16  single    0.970  0.020  1.090
 EUW  CBG  H17  single    0.930  0.020  1.080
 EUW  CBH  H18  single    0.930  0.020  1.080
 EUW  CBI  H19  single    0.930  0.020  1.080
 EUW  CBJ  H20  single    0.930  0.020  1.080
 EUW  CBN  H21  single    0.970  0.020  1.090
 EUW  CBN  H22  single    0.970  0.020  1.090
 EUW  CBN  H23  single    0.970  0.020  1.090
 EUW  NAG  H24  single    0.860  0.020  1.020
 EUW  NAO  H25  single    0.860  0.020  1.020
 EUW  NAV  H26  single    0.860  0.020  1.020
 EUW  NAY  H27  single    0.860  0.020  1.020
 EUW  NBD  H28  single    0.860  0.020  1.020
 EUW  NBM  H29  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
 EUW  NBD  C4   N3   120.92  3.000
 EUW  N3   C4   C5   119.15  3.000
 EUW  NBD  C4   C5   119.92  3.000
 EUW  CL1  C5   C6   121.08  3.000
 EUW  C6   C5   C4   117.28  3.000
 EUW  CL1  C5   C4   121.64  3.000
 EUW  H1   C6   N1   116.85  3.000
 EUW  H1   C6   C5   119.99  3.000
 EUW  N1   C6   C5   123.16  3.000
 EUW  C2   N1   C6   115.57  3.000
 EUW  C2   N3   C4   118.78  3.000
 EUW  NAG  C2   N3   113.51  3.000
 EUW  NAG  C2   N1   120.43  3.000
 EUW  N3   C2   N1   126.06  3.000
 EUW  NAG  CAH  CAM  125.29  3.000
 EUW  CAM  CAH  CAI  118.45  3.000
 EUW  NAG  CAH  CAI  116.26  3.000
 EUW  H2   CAI  CAJ  119.43  3.000
 EUW  H2   CAI  CAH  119.70  3.000
 EUW  CAJ  CAI  CAH  120.87  3.000
 EUW  H3   CAJ  CAK  119.95  3.000
 EUW  H3   CAJ  CAI  118.98  3.000
 EUW  CAK  CAJ  CAI  121.07  3.000
 EUW  CAN  CAK  CAL  121.30  3.000
 EUW  CAN  CAK  CAJ  120.86  3.000
 EUW  CAL  CAK  CAJ  117.83  3.000
 EUW  H4   CAL  CAM  118.35  3.000
 EUW  H4   CAL  CAK  119.65  3.000
 EUW  CAM  CAL  CAK  121.99  3.000
 EUW  H5   CAM  CAL  119.74  3.000
 EUW  H5   CAM  CAH  120.48  3.000
 EUW  CAL  CAM  CAH  119.79  3.000
 EUW  H7   CAN  H6   107.07  3.000
 EUW  H7   CAN  NAO  109.88  3.000
 EUW  H6   CAN  NAO  108.14  3.000
 EUW  H7   CAN  CAK  110.00  3.000
 EUW  H6   CAN  CAK  110.77  3.000
 EUW  NAO  CAN  CAK  110.89  3.000
 EUW  NAO  CAP  CAS  134.66  3.000
 EUW  NAO  CAP  CAQ  133.50  3.000
 EUW  CAS  CAP  CAQ   91.84  3.000
 EUW  NAV  CAQ  CAR  134.06  3.000
 EUW  NAV  CAQ  CAP  133.91  3.000
 EUW  CAR  CAQ  CAP   92.02  3.000
 EUW  OAU  CAR  CAS  136.14  3.000
 EUW  OAU  CAR  CAQ  135.79  3.000
 EUW  CAS  CAR  CAQ   88.07  3.000
 EUW  OAT  CAS  CAR  136.02  3.000
 EUW  CAR  CAS  CAP   88.06  3.000
 EUW  OAT  CAS  CAP  135.91  3.000
 EUW  H9   CAW  H8   107.40  3.000
 EUW  H9   CAW  NAV  107.47  3.000
 EUW  H8   CAW  NAV  109.59  3.000
 EUW  H9   CAW  CAX  110.13  3.000
 EUW  H8   CAW  CAX  110.15  3.000
 EUW  NAV  CAW  CAX  111.97  3.000
 EUW  H11  CAX  H10  107.42  3.000
 EUW  H11  CAX  NAY  109.57  3.000
 EUW  H10  CAX  NAY  107.83  3.000
 EUW  H11  CAX  CAW  109.79  3.000
 EUW  H10  CAX  CAW  109.77  3.000
 EUW  NAY  CAX  CAW  112.33  3.000
 EUW  OBC  CAZ  NAY  122.36  3.000
 EUW  OBC  CAZ  CBA  122.43  3.000
 EUW  NAY  CAZ  CBA  115.20  3.000
 EUW  H13  CBA  H12  105.95  3.000
 EUW  H13  CBA  CBB  110.49  3.000
 EUW  H12  CBA  CBB  109.79  3.000
 EUW  H13  CBA  CAZ  110.32  3.000
 EUW  H12  CBA  CAZ  107.13  3.000
 EUW  CBB  CBA  CAZ  112.87  3.000
 EUW  H16  CBB  H15  107.77  3.000
 EUW  H16  CBB  H14  107.70  3.000
 EUW  H15  CBB  H14  107.97  3.000
 EUW  H16  CBB  CBA  110.26  3.000
 EUW  H15  CBB  CBA  111.49  3.000
 EUW  H14  CBB  CBA  111.49  3.000
 EUW  NBD  CBE  CBJ  122.54  3.000
 EUW  CBJ  CBE  CBF  118.88  3.000
 EUW  NBD  CBE  CBF  118.55  3.000
 EUW  CBK  CBF  CBG  119.74  3.000
 EUW  CBG  CBF  CBE  119.20  3.000
 EUW  CBK  CBF  CBE  121.02  3.000
 EUW  H17  CBG  CBH  118.72  3.000
 EUW  H17  CBG  CBF  119.74  3.000
 EUW  CBH  CBG  CBF  121.53  3.000
 EUW  H18  CBH  CBI  120.86  3.000
 EUW  H18  CBH  CBG  120.20  3.000
 EUW  CBI  CBH  CBG  118.94  3.000
 EUW  H19  CBI  CBJ  118.99  3.000
 EUW  H19  CBI  CBH  120.19  3.000
 EUW  CBJ  CBI  CBH  120.82  3.000
 EUW  H20  CBJ  CBI  119.45  3.000
 EUW  H20  CBJ  CBE  119.92  3.000
 EUW  CBI  CBJ  CBE  120.62  3.000
 EUW  OBL  CBK  NBM  121.69  3.000
 EUW  OBL  CBK  CBF  121.68  3.000
 EUW  NBM  CBK  CBF  116.63  3.000
 EUW  H23  CBN  H22  108.50  3.000
 EUW  H23  CBN  H21  108.44  3.000
 EUW  H22  CBN  H21  108.42  3.000
 EUW  H23  CBN  NBM  108.28  3.000
 EUW  H22  CBN  NBM  111.92  3.000
 EUW  H21  CBN  NBM  111.19  3.000
 EUW  H24  NAG  CAH  115.12  3.000
 EUW  H24  NAG  C2   112.88  3.000
 EUW  CAH  NAG  C2   131.98  3.000
 EUW  H25  NAO  CAP  118.44  3.000
 EUW  H25  NAO  CAN  116.43  3.000
 EUW  CAP  NAO  CAN  123.95  3.000
 EUW  H26  NAV  CAW  117.24  3.000
 EUW  H26  NAV  CAQ  118.73  3.000
 EUW  CAW  NAV  CAQ  123.09  3.000
 EUW  H27  NAY  CAZ  118.80  3.000
 EUW  H27  NAY  CAX  117.98  3.000
 EUW  CAZ  NAY  CAX  123.10  3.000
 EUW  H28  NBD  CBE  113.24  3.000
 EUW  H28  NBD  C4   117.14  3.000
 EUW  CBE  NBD  C4   129.22  3.000
 EUW  H29  NBM  CBN  117.86  3.000
 EUW  H29  NBM  CBK  119.67  3.000
 EUW  CBN  NBM  CBK  122.14  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
 EUW  CONST_01  N1   C6   C5   C4      0.00   0.0  0
 EUW  CONST_02  N1   C2   N3   C4      0.00   0.0  0
 EUW  CONST_03  C2   N1   C6   C5      0.00   0.0  0
 EUW  CONST_04  C2   N3   C4   C5      0.00   0.0  0
 EUW  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 EUW  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 EUW  CONST_07  CAK  CAL  CAM  CAH     0.00   0.0  0
 EUW  CONST_08  CAK  CAJ  CAI  CAH     0.00   0.0  0
 EUW  CONST_09  CAL  CAM  CAH  CAI     0.00   0.0  0
 EUW  CONST_10  CAL  CAK  CAJ  CAI     0.00   0.0  0
 EUW  CONST_11  CAM  CAH  CAI  CAJ     0.00   0.0  0
 EUW  CONST_12  CAM  CAL  CAK  CAJ     0.00   0.0  0
 EUW  CONST_13  CBH  CBG  CBF  CBE     0.00   0.0  0
 EUW  CONST_14  CBH  CBI  CBJ  CBE     0.00   0.0  0
 EUW  CONST_15  CBI  CBH  CBG  CBF     0.00   0.0  0
 EUW  CONST_16  CBI  CBJ  CBE  CBF     0.00   0.0  0
 EUW  CONST_17  CBJ  CBE  CBF  CBG     0.00   0.0  0
 EUW  CONST_18  CBJ  CBI  CBH  CBG     0.00   0.0  0
 EUW  CONST_19  NAG  C2   N3   C4    180.00   0.0  0
 EUW  CONST_20  NBD  C4   C5   C6    180.00   0.0  0
 EUW  CONST_21  NAG  C2   N1   C6    180.00   0.0  0
 EUW  CONST_22  CL1  C5   C6   N1    180.00   0.0  0
 EUW  CONST_23  CL1  C5   C4   N3    180.00   0.0  0
 EUW  CONST_24  NBD  C4   N3   C2    180.00   0.0  0
 EUW  CONST_25  CAN  CAK  CAJ  CAI   180.00   0.0  0
 EUW  CONST_26  NAG  CAH  CAI  CAJ   180.00   0.0  0
 EUW  CONST_27  NAG  CAH  CAM  CAL   180.00   0.0  0
 EUW  CONST_28  CAN  CAK  CAL  CAM   180.00   0.0  0
 EUW  CONST_29  NBD  CBE  CBF  CBG   180.00   0.0  0
 EUW  CONST_30  CBK  CBF  CBG  CBH   180.00   0.0  0
 EUW  CONST_31  NBD  CBE  CBJ  CBI   180.00   0.0  0
 EUW  CONST_32  CBK  CBF  CBE  CBJ   180.00   0.0  0
 EUW  CONST_33  H1   C6   C5   C4    180.00   0.0  0
 EUW  CONST_34  H4   CAL  CAM  CAH   180.00   0.0  0
 EUW  CONST_35  H3   CAJ  CAI  CAH   180.00   0.0  0
 EUW  CONST_36  H5   CAM  CAH  CAI   180.00   0.0  0
 EUW  CONST_37  H2   CAI  CAJ  CAK   180.00   0.0  0
 EUW  CONST_38  H17  CBG  CBF  CBE   180.00   0.0  0
 EUW  CONST_39  H19  CBI  CBJ  CBE   180.00   0.0  0
 EUW  CONST_40  H18  CBH  CBG  CBF   180.00   0.0  0
 EUW  CONST_41  H20  CBJ  CBE  CBF   180.00   0.0  0
 EUW  CONST_42  CBN  NBM  CBK  CBF   180.00   0.0  0
 EUW  CONST_43  H29  NBM  CBK  CBF     0.00   0.0  0
 EUW  CONST_44  CBA  CAZ  NAY  CAX   180.00   0.0  0
 EUW  CONST_45  OBC  CAZ  NAY  CAX     0.00   0.0  0
 EUW  CONST_46  OBL  CBK  NBM  CBN     0.00   0.0  0
 EUW  CONST_47  H27  NAY  CAZ  CBA     0.00   0.0  0
 EUW  Var_01    CAQ  CAR  CAS  CAP     0.18  30.0  1
 EUW  Var_02    CBF  CBE  NBD  C4   -152.60  30.0  2
 EUW  Var_03    CBE  NBD  C4   C5    179.74  30.0  3
 EUW  Var_04    CAH  NAG  C2   N1     -0.17  30.0  2
 EUW  Var_05    CAM  CAH  NAG  C2     -4.84  30.0  2
 EUW  Var_06    NAO  CAN  CAK  CAJ    98.87  30.0  2
 EUW  Var_07    CAP  NAO  CAN  CAK   143.70  30.0  3
 EUW  Var_08    CAW  NAV  CAQ  CAP  -174.30  30.0  2
 EUW  Var_09    NBM  CBK  CBF  CBE   150.02  30.0  2
 EUW  Var_10    CAX  CAW  NAV  CAQ    79.28  30.0  3
 EUW  Var_11    CAZ  NAY  CAX  CAW   -82.28  30.0  3
 EUW  Var_12    NAY  CAZ  CBA  CBB   148.58  30.0  3
 EUW  Var_13    NAY  CAX  CAW  NAV   178.03  30.0  3
 EUW  Var_14    H14  CBB  CBA  CAZ   -63.47  30.0  3
 EUW  Var_15    H21  CBN  NBM  CBK   -54.31  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
 EUW  plan-1  C4   0.020
 EUW  plan-1  C5   0.020
 EUW  plan-1  C6   0.020
 EUW  plan-1  N1   0.020
 EUW  plan-1  N3   0.020
 EUW  plan-1  C2   0.020
 EUW  plan-1  NAG  0.020
 EUW  plan-1  NBD  0.020
 EUW  plan-1  CL1  0.020
 EUW  plan-1  H1   0.020
 EUW  plan-2  CAH  0.020
 EUW  plan-2  CAI  0.020
 EUW  plan-2  CAJ  0.020
 EUW  plan-2  CAK  0.020
 EUW  plan-2  CAL  0.020
 EUW  plan-2  CAM  0.020
 EUW  plan-2  CAN  0.020
 EUW  plan-2  NAG  0.020
 EUW  plan-2  H2   0.020
 EUW  plan-2  H3   0.020
 EUW  plan-2  H4   0.020
 EUW  plan-2  H5   0.020
 EUW  plan-3  CBE  0.020
 EUW  plan-3  CBF  0.020
 EUW  plan-3  CBG  0.020
 EUW  plan-3  CBH  0.020
 EUW  plan-3  CBI  0.020
 EUW  plan-3  CBJ  0.020
 EUW  plan-3  CBK  0.020
 EUW  plan-3  NBD  0.020
 EUW  plan-3  H17  0.020
 EUW  plan-3  H18  0.020
 EUW  plan-3  H19  0.020
 EUW  plan-3  H20  0.020
 EUW  plan-4  CBF  0.020
 EUW  plan-4  CBK  0.020
 EUW  plan-4  CBN  0.020
 EUW  plan-4  NBM  0.020
 EUW  plan-4  OBL  0.020
 EUW  plan-4  H29  0.020
 EUW  plan-5  CAQ  0.020
 EUW  plan-5  CAR  0.020
 EUW  plan-5  CAS  0.020
 EUW  plan-5  OAU  0.020
 EUW  plan-6  CAP  0.020
 EUW  plan-6  CAR  0.020
 EUW  plan-6  CAS  0.020
 EUW  plan-6  OAT  0.020
 EUW  plan-7  CAX  0.020
 EUW  plan-7  CAZ  0.020
 EUW  plan-7  CBA  0.020
 EUW  plan-7  NAY  0.020
 EUW  plan-7  OBC  0.020
 EUW  plan-7  H27  0.020

