# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 03:19:36 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: 1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(c3ccc(NC(=O)NCc4ccccc4)cc3)c12)C5CCCC5
#
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
 VRZ  VRZ  1-[4-(4-amino-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea  ligand  58  32  .  2021-08-24  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VRZ
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
 VRZ  CAP  C  CH2   0  -0.456  -5.7444  -2.4745   0.9973
 VRZ  CAN  C  CH2   0  -0.449  -5.9820  -3.9136   0.5000
 VRZ  CAO  C  CH2   0  -0.452  -6.2826  -3.7821  -0.9974
 VRZ  CAQ  C  CH2   0  -0.444  -5.4337  -2.5918  -1.4236
 VRZ  CBE  C  CH1   0  -0.099  -5.6515  -1.6039  -0.2762
 VRZ  NBF  N  NR5   0  -0.525  -4.6541  -0.5545  -0.2020
 VRZ  CAM  C  CR15  0  -0.057  -3.3103  -0.7373   0.0061
 VRZ  C4   C  CR56  0   0.507  -4.8852   0.7737  -0.3505
 VRZ  N3   N  N     0  -0.463  -6.0761   1.3360  -0.5683
 VRZ  C2   C  CR16  0   0.040  -6.0157   2.6485  -0.6459
 VRZ  N1   N  N     0  -0.475  -4.9475   3.4292  -0.5029
 VRZ  C6   C  CR6   0   0.391  -3.7618   2.8602  -0.2699
 VRZ  NAA  N  NH2   0  -0.823  -2.7070   3.6774  -0.1021
 VRZ  C5   C  CR56  0  -0.117  -3.6658   1.4537  -0.2253
 VRZ  CBB  C  CR5   0  -0.011  -2.6525   0.4627  -0.0025
 VRZ  CAZ  C  CR6   0   0.009  -1.2064   0.6312   0.1666
 VRZ  CAK  C  CR16  0  -0.338  -0.4563   1.4399  -0.6894
 VRZ  CAI  C  CR16  0  -0.321   0.9126   1.5692  -0.5347
 VRZ  CAJ  C  CR16  0  -0.312  -0.5221  -0.0409   1.1796
 VRZ  CAH  C  CR16  0  -0.285   0.8480   0.0799   1.3450
 VRZ  CAY  C  CR6   0   0.355   1.5869   0.8914   0.4824
 VRZ  NAV  N  NH1   0  -0.785   2.9591   1.1068   0.6126
 VRZ  CAW  C  C     0   0.732   3.8848   0.2045   1.0797
 VRZ  OAB  O  O     0  -0.520   3.5870  -0.9120   1.4785
 VRZ  NAU  N  NH1   0  -0.672   5.1545   0.6769   1.0628
 VRZ  CAR  C  CH2   0  -0.356   6.2917  -0.1003   1.4833
 VRZ  CAX  C  CR6   0   0.113   7.1742  -0.5557   0.3454
 VRZ  CAF  C  CR16  0  -0.298   6.6312  -1.0763  -0.8269
 VRZ  CAD  C  CR16  0  -0.240   7.4564  -1.5216  -1.8498
 VRZ  CAC  C  CR16  0  -0.270   8.8381  -1.4537  -1.7159
 VRZ  CAE  C  CR16  0  -0.241   9.3876  -0.9354  -0.5517
 VRZ  CAG  C  CR16  0  -0.311   8.5581  -0.4872   0.4691
 VRZ  H1   H  HCH2  0   0.247  -6.5539  -2.1217   1.6367
 VRZ  H2   H  HCH2  0   0.246  -4.8307  -2.4063   1.5896
 VRZ  H3   H  HCH2  0   0.230  -5.0793  -4.5117   0.6387
 VRZ  H4   H  HCH2  0   0.237  -6.7822  -4.4154   1.0437
 VRZ  H5   H  HCH2  0   0.239  -6.0540  -4.6896  -1.5570
 VRZ  H6   H  HCH2  0   0.226  -7.3413  -3.5592  -1.1559
 VRZ  H7   H  HCH2  0   0.233  -4.3809  -2.8844  -1.4781
 VRZ  H8   H  HCH2  0   0.247  -5.7120  -2.1722  -2.3913
 VRZ  H9   H  HCH1  0   0.274  -6.6030  -1.0952  -0.4322
 VRZ  H10  H  HCR5  0   0.296  -2.8973  -1.7271   0.1264
 VRZ  H11  H  HCR6  0   0.245  -6.9508   3.1647  -0.8392
 VRZ  H12  H  HNH2  0   0.395  -2.8874   4.6610   0.0108
 VRZ  H13  H  HNH2  0   0.406  -1.8557   3.3305   0.3045
 VRZ  H14  H  HCR6  0   0.263  -0.9399   1.9544  -1.5108
 VRZ  H15  H  HCR6  0   0.268   1.4688   2.1945  -1.2234
 VRZ  H16  H  HCR6  0   0.249  -1.0772  -0.6574   1.8762
 VRZ  H17  H  HCR6  0   0.268   1.3264  -0.4380   2.1611
 VRZ  H18  H  HNH1  0   0.406   3.3085   1.9299   0.1466
 VRZ  H19  H  HCH2  0   0.264   6.8842   0.4853   2.1893
 VRZ  H20  H  HCR6  0   0.251   5.5565  -1.1369  -0.9485
 VRZ  H21  H  HCR6  0   0.255   7.0195  -1.9239  -2.7548
 VRZ  H22  H  HCR6  0   0.255   9.4799  -1.7993  -2.5160
 VRZ  H23  H  HCR6  0   0.255  10.4623  -0.8716  -0.4389
 VRZ  H24  H  HCR6  0   0.252   8.9943  -0.0743   1.3714
 VRZ  H25  H  HNH1  0   0.400   5.3411   1.6015   0.7087
 VRZ  H26  H  HCH2  0   0.269   5.9248  -0.9668   2.0340

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
 VRZ  CAD  CAF  aromatic  1.388  0.020  1.388
 VRZ  CAD  CAC  aromatic  1.390  0.020  1.390
 VRZ  CAF  CAX  aromatic  1.393  0.020  1.393
 VRZ  CAC  CAE  aromatic  1.388  0.020  1.388
 VRZ  CAX  CAR  single    1.510  0.020  1.510
 VRZ  CAX  CAG  aromatic  1.391  0.020  1.391
 VRZ  NAU  CAR  single    1.440  0.020  1.440
 VRZ  NAU  CAW  single    1.355  0.020  1.355
 VRZ  CAE  CAG  aromatic  1.390  0.020  1.390
 VRZ  NAV  CAW  single    1.375  0.020  1.375
 VRZ  NAV  CAY  single    1.395  0.020  1.395
 VRZ  CAW  OAB  double    1.222  0.020  1.222
 VRZ  CAI  CAY  aromatic  1.396  0.020  1.396
 VRZ  CAI  CAK  aromatic  1.384  0.020  1.384
 VRZ  CAY  CAH  aromatic  1.396  0.020  1.396
 VRZ  CAK  CAZ  aromatic  1.396  0.020  1.396
 VRZ  CAH  CAJ  aromatic  1.385  0.020  1.385
 VRZ  CAZ  CAJ  aromatic  1.395  0.020  1.395
 VRZ  CAZ  CBB  single    1.466  0.020  1.466
 VRZ  CAQ  CAO  single    1.523  0.020  1.523
 VRZ  CAQ  CBE  single    1.530  0.020  1.530
 VRZ  CAO  CAN  single    1.533  0.020  1.533
 VRZ  CBB  CAM  aromatic  1.368  0.020  1.368
 VRZ  CBB  C5   aromatic  1.435  0.020  1.435
 VRZ  NAA  C6   single    1.345  0.020  1.345
 VRZ  CAM  NBF  aromatic  1.372  0.020  1.372
 VRZ  C5   C6   aromatic  1.410  0.020  1.410
 VRZ  C5   C4   aromatic  1.402  0.020  1.402
 VRZ  C6   N1   aromatic  1.336  0.020  1.336
 VRZ  NBF  C4   aromatic  1.356  0.020  1.356
 VRZ  NBF  CBE  single    1.450  0.020  1.450
 VRZ  C4   N3   aromatic  1.335  0.020  1.335
 VRZ  N1   C2   aromatic  1.331  0.020  1.331
 VRZ  CBE  CAP  single    1.545  0.020  1.545
 VRZ  CAN  CAP  single    1.541  0.020  1.541
 VRZ  N3   C2   aromatic  1.316  0.020  1.316
 VRZ  CAP  H1   single    0.970  0.020  1.090
 VRZ  CAP  H2   single    0.970  0.020  1.090
 VRZ  CAN  H3   single    0.970  0.020  1.090
 VRZ  CAN  H4   single    0.970  0.020  1.090
 VRZ  CAO  H5   single    0.970  0.020  1.090
 VRZ  CAO  H6   single    0.970  0.020  1.090
 VRZ  CAQ  H7   single    0.970  0.020  1.090
 VRZ  CAQ  H8   single    0.970  0.020  1.090
 VRZ  CBE  H9   single    0.970  0.020  1.090
 VRZ  CAM  H10  single    0.930  0.020  1.080
 VRZ  C2   H11  single    0.930  0.020  1.080
 VRZ  NAA  H12  single    0.890  0.020  1.040
 VRZ  NAA  H13  single    0.890  0.020  1.040
 VRZ  CAK  H14  single    0.930  0.020  1.080
 VRZ  CAI  H15  single    0.930  0.020  1.080
 VRZ  CAJ  H16  single    0.930  0.020  1.080
 VRZ  CAH  H17  single    0.930  0.020  1.080
 VRZ  NAV  H18  single    0.860  0.020  1.020
 VRZ  CAR  H19  single    0.970  0.020  1.090
 VRZ  CAF  H20  single    0.930  0.020  1.080
 VRZ  CAD  H21  single    0.930  0.020  1.080
 VRZ  CAC  H22  single    0.930  0.020  1.080
 VRZ  CAE  H23  single    0.930  0.020  1.080
 VRZ  CAG  H24  single    0.930  0.020  1.080
 VRZ  NAU  H25  single    0.860  0.020  1.020
 VRZ  CAR  H26  single    0.970  0.020  1.090

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
 VRZ  H2   CAP  H1   106.45  3.000
 VRZ  H2   CAP  CBE  111.21  3.000
 VRZ  H1   CAP  CBE  110.22  3.000
 VRZ  H2   CAP  CAN  111.26  3.000
 VRZ  H1   CAP  CAN  112.15  3.000
 VRZ  CBE  CAP  CAN  105.63  3.000
 VRZ  H4   CAN  H3   106.95  3.000
 VRZ  H4   CAN  CAO  112.50  3.000
 VRZ  H3   CAN  CAO  109.46  3.000
 VRZ  H4   CAN  CAP  112.47  3.000
 VRZ  H3   CAN  CAP  110.07  3.000
 VRZ  CAO  CAN  CAP  105.39  3.000
 VRZ  H6   CAO  H5   107.36  3.000
 VRZ  H6   CAO  CAQ  109.86  3.000
 VRZ  H5   CAO  CAQ  112.96  3.000
 VRZ  H6   CAO  CAN  110.42  3.000
 VRZ  H5   CAO  CAN  112.88  3.000
 VRZ  CAQ  CAO  CAN  103.36  3.000
 VRZ  H8   CAQ  H7   107.71  3.000
 VRZ  H8   CAQ  CBE  112.38  3.000
 VRZ  H7   CAQ  CBE  110.31  3.000
 VRZ  H8   CAQ  CAO  114.00  3.000
 VRZ  H7   CAQ  CAO  109.95  3.000
 VRZ  CBE  CAQ  CAO  102.45  3.000
 VRZ  H9   CBE  NBF  105.67  3.000
 VRZ  H9   CBE  CAQ  108.56  3.000
 VRZ  NBF  CBE  CAQ  114.07  3.000
 VRZ  H9   CBE  CAP  109.17  3.000
 VRZ  NBF  CBE  CAP  114.01  3.000
 VRZ  CAQ  CBE  CAP  105.24  3.000
 VRZ  C4   NBF  CAM  108.30  3.000
 VRZ  C4   NBF  CBE  125.87  3.000
 VRZ  CAM  NBF  CBE  125.82  3.000
 VRZ  H10  CAM  CBB  128.39  3.000
 VRZ  H10  CAM  NBF  120.92  3.000
 VRZ  CBB  CAM  NBF  110.67  3.000
 VRZ  C5   C4   N3   125.90  3.000
 VRZ  N3   C4   NBF  125.62  3.000
 VRZ  C5   C4   NBF  108.48  3.000
 VRZ  C2   N3   C4   112.87  3.000
 VRZ  H11  C2   N1   115.57  3.000
 VRZ  H11  C2   N3   116.43  3.000
 VRZ  N1   C2   N3   127.99  3.000
 VRZ  C6   N1   C2   118.77  3.000
 VRZ  C5   C6   NAA  123.27  3.000
 VRZ  C5   C6   N1   119.39  3.000
 VRZ  NAA  C6   N1   117.33  3.000
 VRZ  H13  NAA  H12  116.35  3.000
 VRZ  H13  NAA  C6   120.33  3.000
 VRZ  H12  NAA  C6   117.85  3.000
 VRZ  CBB  C5   C6   137.88  3.000
 VRZ  C6   C5   C4   114.94  3.000
 VRZ  CBB  C5   C4   107.05  3.000
 VRZ  CAZ  CBB  C5   129.44  3.000
 VRZ  C5   CBB  CAM  105.50  3.000
 VRZ  CAZ  CBB  CAM  125.05  3.000
 VRZ  CAJ  CAZ  CAK  117.43  3.000
 VRZ  CAJ  CAZ  CBB  120.82  3.000
 VRZ  CAK  CAZ  CBB  121.73  3.000
 VRZ  H14  CAK  CAI  118.82  3.000
 VRZ  H14  CAK  CAZ  120.01  3.000
 VRZ  CAI  CAK  CAZ  121.14  3.000
 VRZ  H15  CAI  CAY  119.69  3.000
 VRZ  H15  CAI  CAK  119.38  3.000
 VRZ  CAY  CAI  CAK  120.93  3.000
 VRZ  H16  CAJ  CAH  118.66  3.000
 VRZ  H16  CAJ  CAZ  119.33  3.000
 VRZ  CAH  CAJ  CAZ  121.99  3.000
 VRZ  H17  CAH  CAY  120.80  3.000
 VRZ  H17  CAH  CAJ  119.16  3.000
 VRZ  CAY  CAH  CAJ  120.03  3.000
 VRZ  NAV  CAY  CAH  123.55  3.000
 VRZ  CAH  CAY  CAI  118.48  3.000
 VRZ  NAV  CAY  CAI  117.91  3.000
 VRZ  H18  NAV  CAW  117.36  3.000
 VRZ  H18  NAV  CAY  115.07  3.000
 VRZ  CAW  NAV  CAY  126.36  3.000
 VRZ  NAU  CAW  OAB  123.43  3.000
 VRZ  OAB  CAW  NAV  123.12  3.000
 VRZ  NAU  CAW  NAV  113.45  3.000
 VRZ  H25  NAU  CAR  116.85  3.000
 VRZ  H25  NAU  CAW  119.87  3.000
 VRZ  CAR  NAU  CAW  123.24  3.000
 VRZ  H26  CAR  H19  106.40  3.000
 VRZ  H26  CAR  CAX  109.73  3.000
 VRZ  H19  CAR  CAX  109.37  3.000
 VRZ  H26  CAR  NAU  108.10  3.000
 VRZ  H19  CAR  NAU  109.13  3.000
 VRZ  CAX  CAR  NAU  113.84  3.000
 VRZ  CAG  CAX  CAF  118.75  3.000
 VRZ  CAG  CAX  CAR  119.97  3.000
 VRZ  CAF  CAX  CAR  121.27  3.000
 VRZ  H20  CAF  CAD  119.29  3.000
 VRZ  H20  CAF  CAX  120.14  3.000
 VRZ  CAD  CAF  CAX  120.57  3.000
 VRZ  H21  CAD  CAC  120.00  3.000
 VRZ  H21  CAD  CAF  119.71  3.000
 VRZ  CAC  CAD  CAF  120.29  3.000
 VRZ  H22  CAC  CAE  120.30  3.000
 VRZ  H22  CAC  CAD  120.18  3.000
 VRZ  CAE  CAC  CAD  119.52  3.000
 VRZ  H23  CAE  CAG  119.81  3.000
 VRZ  H23  CAE  CAC  120.16  3.000
 VRZ  CAG  CAE  CAC  120.03  3.000
 VRZ  H24  CAG  CAE  119.62  3.000
 VRZ  H24  CAG  CAX  119.54  3.000
 VRZ  CAE  CAG  CAX  120.84  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
 VRZ  CONST_01  CAZ  CBB  CAM  NBF  180.00   0.0  0
 VRZ  CONST_02  C5   CBB  CAM  NBF    0.00   0.0  0
 VRZ  CONST_03  CBB  C5   C4   NBF    0.00   0.0  0
 VRZ  CONST_04  C6   C5   C4   NBF  180.00   0.0  0
 VRZ  CONST_05  C2   N3   C4   NBF  180.00   0.0  0
 VRZ  CONST_08  C6   C5   CBB  CAM  180.00   0.0  0
 VRZ  CONST_09  C4   C5   CBB  CAM    0.00   0.0  0
 VRZ  CONST_10  C5   C4   NBF  CAM    0.00   0.0  0
 VRZ  CONST_11  N3   C4   NBF  CAM  180.00   0.0  0
 VRZ  CONST_12  CAZ  CBB  C5   C4   180.00   0.0  0
 VRZ  CONST_13  N1   C6   C5   C4     0.00   0.0  0
 VRZ  CONST_14  CBB  CAM  NBF  C4     0.00   0.0  0
 VRZ  CONST_15  N1   C2   N3   C4     0.00   0.0  0
 VRZ  CONST_16  CBB  C5   C4   N3   180.00   0.0  0
 VRZ  CONST_17  C6   C5   C4   N3     0.00   0.0  0
 VRZ  CONST_18  C6   N1   C2   N3     0.00   0.0  0
 VRZ  CONST_19  C5   C6   N1   C2     0.00   0.0  0
 VRZ  CONST_20  C5   C4   N3   C2     0.00   0.0  0
 VRZ  CONST_21  CBB  C5   C6   N1   180.00   0.0  0
 VRZ  CONST_22  CAZ  CBB  C5   C6     0.00   0.0  0
 VRZ  CONST_25  CAI  CAK  CAZ  CBB  180.00   0.0  0
 VRZ  CONST_26  CAH  CAJ  CAZ  CBB  180.00   0.0  0
 VRZ  CONST_27  CAY  CAI  CAK  CAZ    0.00   0.0  0
 VRZ  CONST_28  CAY  CAH  CAJ  CAZ    0.00   0.0  0
 VRZ  CONST_29  CAH  CAY  CAI  CAK    0.00   0.0  0
 VRZ  CONST_30  CAH  CAJ  CAZ  CAK    0.00   0.0  0
 VRZ  CONST_31  CAJ  CAH  CAY  CAI    0.00   0.0  0
 VRZ  CONST_32  CAJ  CAZ  CAK  CAI    0.00   0.0  0
 VRZ  CONST_33  CAC  CAD  CAF  CAX    0.00   0.0  0
 VRZ  CONST_34  CAC  CAE  CAG  CAX    0.00   0.0  0
 VRZ  CONST_35  CAE  CAC  CAD  CAF    0.00   0.0  0
 VRZ  CONST_36  CAE  CAG  CAX  CAF    0.00   0.0  0
 VRZ  CONST_37  CAG  CAX  CAF  CAD    0.00   0.0  0
 VRZ  CONST_38  CAG  CAE  CAC  CAD    0.00   0.0  0
 VRZ  CONST_39  CBB  CAM  NBF  CBE  180.00   0.0  0
 VRZ  CONST_40  C5   C4   NBF  CBE  180.00   0.0  0
 VRZ  CONST_41  N3   C4   NBF  CBE    0.00   0.0  0
 VRZ  CONST_42  NAA  C6   C5   C4   180.00   0.0  0
 VRZ  CONST_43  NAA  C6   N1   C2   180.00   0.0  0
 VRZ  CONST_44  CBB  C5   C6   NAA    0.00   0.0  0
 VRZ  CONST_45  NAV  CAY  CAI  CAK  180.00   0.0  0
 VRZ  CONST_46  NAV  CAY  CAH  CAJ  180.00   0.0  0
 VRZ  CONST_47  CAD  CAF  CAX  CAR  180.00   0.0  0
 VRZ  CONST_48  CAE  CAG  CAX  CAR  180.00   0.0  0
 VRZ  CONST_49  H10  CAM  NBF  CBE    0.00   0.0  0
 VRZ  CONST_50  H11  C2   N3   C4   180.00   0.0  0
 VRZ  CONST_51  H14  CAK  CAZ  CBB    0.00   0.0  0
 VRZ  CONST_52  H16  CAJ  CAZ  CBB    0.00   0.0  0
 VRZ  CONST_53  H15  CAI  CAK  CAZ  180.00   0.0  0
 VRZ  CONST_54  H17  CAH  CAJ  CAZ  180.00   0.0  0
 VRZ  CONST_55  H21  CAD  CAF  CAX  180.00   0.0  0
 VRZ  CONST_56  H23  CAE  CAG  CAX  180.00   0.0  0
 VRZ  CONST_57  H22  CAC  CAD  CAF  180.00   0.0  0
 VRZ  CONST_58  H24  CAG  CAX  CAF  180.00   0.0  0
 VRZ  CONST_59  H20  CAF  CAD  CAC  180.00   0.0  0
 VRZ  CONST_62  H12  NAA  C6   N1     0.00   0.0  0
 VRZ  CONST_65  OAB  CAW  NAV  CAY    0.00   0.0  0
 VRZ  CONST_66  NAU  CAW  NAV  CAY  180.00   0.0  0
 VRZ  CONST_67  CAR  NAU  CAW  OAB    0.00   0.0  0
 VRZ  CONST_68  CAR  NAU  CAW  NAV  180.00   0.0  0
 VRZ  CONST_69  H25  NAU  CAW  OAB  180.00   0.0  0
 VRZ  Var_01    CAQ  CAO  CAN  CAP   32.98  30.0  1
 VRZ  Var_02    CBE  CAQ  CAO  CAN  -42.61  30.0  1
 VRZ  Var_03    CBE  CAP  CAN  CAO  -10.49  30.0  1
 VRZ  Var_04    CAF  CAX  CAR  NAU  -44.08  30.0  3
 VRZ  Var_05    CAX  CAR  NAU  CAW  107.52  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
 VRZ  chir_01  CBE  CAQ  NBF  CAP  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
 VRZ  plan-1  CBB  0.020
 VRZ  plan-1  CAZ  0.020
 VRZ  plan-1  CAK  0.020
 VRZ  plan-1  CAI  0.020
 VRZ  plan-1  CAJ  0.020
 VRZ  plan-1  CAH  0.020
 VRZ  plan-1  CAY  0.020
 VRZ  plan-1  NAV  0.020
 VRZ  plan-1  H14  0.020
 VRZ  plan-1  H15  0.020
 VRZ  plan-1  H16  0.020
 VRZ  plan-1  H17  0.020
 VRZ  plan-2  CAR  0.020
 VRZ  plan-2  CAX  0.020
 VRZ  plan-2  CAF  0.020
 VRZ  plan-2  CAD  0.020
 VRZ  plan-2  CAC  0.020
 VRZ  plan-2  CAE  0.020
 VRZ  plan-2  CAG  0.020
 VRZ  plan-2  H20  0.020
 VRZ  plan-2  H21  0.020
 VRZ  plan-2  H22  0.020
 VRZ  plan-2  H23  0.020
 VRZ  plan-2  H24  0.020
 VRZ  plan-3  CBE  0.020
 VRZ  plan-3  NBF  0.020
 VRZ  plan-3  CAM  0.020
 VRZ  plan-3  C4   0.020
 VRZ  plan-3  N3   0.020
 VRZ  plan-3  C2   0.020
 VRZ  plan-3  N1   0.020
 VRZ  plan-3  C6   0.020
 VRZ  plan-3  NAA  0.020
 VRZ  plan-3  C5   0.020
 VRZ  plan-3  CBB  0.020
 VRZ  plan-3  CAZ  0.020
 VRZ  plan-3  H10  0.020
 VRZ  plan-3  H11  0.020
 VRZ  plan-4  CAY  0.020
 VRZ  plan-4  NAV  0.020
 VRZ  plan-4  CAW  0.020
 VRZ  plan-4  OAB  0.020
 VRZ  plan-4  NAU  0.020
 VRZ  plan-4  CAR  0.020
 VRZ  plan-4  H18  0.020
 VRZ  plan-4  H25  0.020
 VRZ  plan-5  C6   0.020
 VRZ  plan-5  NAA  0.020
 VRZ  plan-5  H12  0.020
 VRZ  plan-5  H13  0.020

