# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 20:33:33 2022
#   Inital geometry file: a 142 line input string
#   Ligand name: 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=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
 ZM4  ZM4  "3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide"
  ligand  55  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_ZM4
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
 ZM4  C4    C  CR6   0   0.253  -16.8612  -25.6450   7.7488
 ZM4  C5    C  CR6   0  -0.355  -16.6459  -25.0656   6.4998
 ZM4  C6    C  CR6   0   0.467  -17.7281  -24.3178   5.9629
 ZM4  N1    N  N     0  -0.503  -18.8689  -24.1793   6.6284
 ZM4  N3    N  N     0  -0.496  -18.0037  -25.5033   8.4097
 ZM4  CBC   C  CH3   0  -0.669  -15.9822  -27.9696   7.9660
 ZM4  CBB   C  CH2   0  -0.521  -15.8162  -26.5098   8.3868
 ZM4  C2    C  CR6   0   0.533  -18.9544  -24.7723   7.8175
 ZM4  NBD   N  NH2   0  -0.819  -20.0994  -24.5970   8.5050
 ZM4  NAG   N  NH2   0  -0.827  -17.6313  -23.7307   4.7657
 ZM4  CAH   C  CSP   0   0.101  -15.4301  -25.2079   5.7869
 ZM4  CAI   C  CSP   0   0.160  -14.3904  -25.3248   5.1838
 ZM4  CAJ   C  CH1   0  -0.515  -13.1217  -25.4997   4.4813
 ZM4  CAK   C  CH3   0  -0.638  -13.3487  -25.9274   3.0236
 ZM4  CAL   C  CR6   0   0.131  -12.2311  -26.4982   5.2027
 ZM4  CAM   C  CR16  0  -0.366  -12.7934  -27.6398   5.7594
 ZM4  CAQ   C  CR6   0   0.045  -10.8473  -26.2999   5.2806
 ZM4  CLAR  C  CH3   0  -0.756  -10.1815  -25.0934   4.6836
 ZM4  CAP   C  CR16  0  -0.278  -10.0820  -27.2586   5.9418
 ZM4  CAO   C  CR16  0  -0.313  -10.6531  -28.3844   6.5107
 ZM4  CAN   C  CR6   0   0.099  -12.0272  -28.5960   6.4221
 ZM4  CAS   C  CR6   0   0.086  -12.6629  -29.7835   7.0243
 ZM4  CAT   C  CR16  0  -0.293  -13.7242  -30.4319   6.3896
 ZM4  CAU   C  CR16  0  -0.253  -14.3383  -31.5275   6.9688
 ZM4  CAV   C  CR6   0  -0.052  -13.8936  -32.0276   8.1900
 ZM4  CAY   C  C     0   0.478  -14.6004  -33.2082   8.7759
 ZM4  OAZ   O  O     0  -0.471  -15.7687  -33.4418   8.5013
 ZM4  NBA   N  NH2   0  -0.810  -13.8812  -33.9757   9.6122
 ZM4  CAW   C  CR16  0  -0.264  -12.8349  -31.3863   8.8293
 ZM4  CAX   C  CR16  0  -0.297  -12.2323  -30.2788   8.2554
 ZM4  H1    H  HCH3  0   0.238  -15.2113  -28.5927   8.4196
 ZM4  H2    H  HCH3  0   0.232  -16.9541  -28.3594   8.2695
 ZM4  H3    H  HCH3  0   0.233  -15.8992  -28.0788   6.8845
 ZM4  H4    H  HCH2  0   0.243  -14.8191  -26.1623   8.1114
 ZM4  H5    H  HCH2  0   0.249  -15.9066  -26.4266   9.4708
 ZM4  H6    H  HNH2  0   0.392  -20.8980  -24.2096   8.0332
 ZM4  H7    H  HNH2  0   0.392  -20.2726  -25.1725   9.3106
 ZM4  H8    H  HNH2  0   0.397  -18.4026  -23.1979   4.4034
 ZM4  H9    H  HNH2  0   0.406  -16.7941  -23.7960   4.2135
 ZM4  H10   H  HCH1  0   0.283  -12.6185  -24.5288   4.4672
 ZM4  H11   H  HCH3  0   0.243  -12.3943  -26.0247   2.5060
 ZM4  H12   H  HCH3  0   0.233  -13.8625  -26.8873   2.9801
 ZM4  H13   H  HCH3  0   0.240  -13.9498  -25.1893   2.4932
 ZM4  H14   H  HCR6  0   0.255  -13.8675  -27.7719   5.7005
 ZM4  H15   H  HCH3  0   0.251  -10.5217  -24.1690   5.1548
 ZM4  H16   H  HCH3  0   0.257   -9.1013  -25.1453   4.8098
 ZM4  H17   H  HCH3  0   0.249  -10.3839  -25.0012   3.6153
 ZM4  H18   H  HCR6  0   0.249   -9.0098  -27.1193   6.0110
 ZM4  H19   H  HCR6  0   0.251  -10.0190  -29.1089   7.0068
 ZM4  H20   H  HCR6  0   0.258  -14.0697  -30.0836   5.4244
 ZM4  H21   H  HCR6  0   0.260  -15.1606  -32.0083   6.4556
 ZM4  H22   H  HNH2  0   0.402  -14.3009  -34.8028  10.0053
 ZM4  H23   H  HNH2  0   0.410  -12.8835  -33.8900   9.7006
 ZM4  H24   H  HCR6  0   0.260  -12.4874  -31.7200   9.7991
 ZM4  H25   H  HCR6  0   0.258  -11.4345  -29.7800   8.7910

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
 ZM4  C4    C5    aromatic  1.394  0.020  1.394
 ZM4  C4    N3    aromatic  1.327  0.020  1.327
 ZM4  C4    CBB   single    1.499  0.020  1.499
 ZM4  C5    C6    aromatic  1.421  0.020  1.421
 ZM4  C5    CAH   single    1.417  0.020  1.417
 ZM4  C6    N1    aromatic  1.328  0.020  1.328
 ZM4  C6    NAG   single    1.337  0.020  1.337
 ZM4  N1    C2    aromatic  1.331  0.020  1.331
 ZM4  N3    C2    aromatic  1.337  0.020  1.337
 ZM4  CBC   CBB   single    1.528  0.020  1.528
 ZM4  C2    NBD   single    1.347  0.020  1.347
 ZM4  CAH   CAI   triple    1.208  0.020  1.208
 ZM4  CAI   CAJ   single    1.461  0.020  1.461
 ZM4  CAJ   CAK   single    1.536  0.020  1.536
 ZM4  CAJ   CAL   single    1.520  0.020  1.520
 ZM4  CAL   CAM   aromatic  1.389  0.020  1.389
 ZM4  CAL   CAQ   aromatic  1.400  0.020  1.400
 ZM4  CAM   CAN   aromatic  1.393  0.020  1.393
 ZM4  CAQ   CAP   aromatic  1.394  0.020  1.394
 ZM4  CAP   CAO   aromatic  1.385  0.020  1.385
 ZM4  CAO   CAN   aromatic  1.393  0.020  1.393
 ZM4  CAN   CAS   single    1.475  0.020  1.475
 ZM4  CAS   CAT   aromatic  1.396  0.020  1.396
 ZM4  CAS   CAX   aromatic  1.395  0.020  1.395
 ZM4  CAT   CAU   aromatic  1.383  0.020  1.383
 ZM4  CAU   CAV   aromatic  1.393  0.020  1.393
 ZM4  CAV   CAY   single    1.495  0.020  1.495
 ZM4  CAV   CAW   aromatic  1.393  0.020  1.393
 ZM4  CAY   OAZ   double    1.223  0.020  1.223
 ZM4  CAY   NBA   single    1.344  0.020  1.344
 ZM4  CAW   CAX   aromatic  1.385  0.020  1.385
 ZM4  CAQ   CLAR  single    1.502  0.020  1.502
 ZM4  CBC   H1    single    0.970  0.020  1.090
 ZM4  CBC   H2    single    0.970  0.020  1.090
 ZM4  CBC   H3    single    0.970  0.020  1.090
 ZM4  CBB   H4    single    0.970  0.020  1.090
 ZM4  CBB   H5    single    0.970  0.020  1.090
 ZM4  NBD   H6    single    0.890  0.020  1.040
 ZM4  NBD   H7    single    0.890  0.020  1.040
 ZM4  NAG   H8    single    0.860  0.020  1.020
 ZM4  NAG   H9    single    0.860  0.020  1.020
 ZM4  CAJ   H10   single    0.970  0.020  1.090
 ZM4  CAK   H11   single    0.970  0.020  1.090
 ZM4  CAK   H12   single    0.970  0.020  1.090
 ZM4  CAK   H13   single    0.970  0.020  1.090
 ZM4  CAM   H14   single    0.930  0.020  1.080
 ZM4  CLAR  H15   single    0.970  0.020  1.090
 ZM4  CLAR  H16   single    0.970  0.020  1.090
 ZM4  CLAR  H17   single    0.970  0.020  1.090
 ZM4  CAP   H18   single    0.930  0.020  1.080
 ZM4  CAO   H19   single    0.930  0.020  1.080
 ZM4  CAT   H20   single    0.930  0.020  1.080
 ZM4  CAU   H21   single    0.930  0.020  1.080
 ZM4  NBA   H22   single    0.860  0.020  1.020
 ZM4  NBA   H23   single    0.860  0.020  1.020
 ZM4  CAW   H24   single    0.930  0.020  1.080
 ZM4  CAX   H25   single    0.930  0.020  1.080

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
 ZM4  CBB   C4    N3    116.72  3.000
 ZM4  CBB   C4    C5    120.91  3.000
 ZM4  N3    C4    C5    122.33  3.000
 ZM4  CAH   C5    C6    121.10  3.000
 ZM4  CAH   C5    C4    122.81  3.000
 ZM4  C6    C5    C4    116.10  3.000
 ZM4  NAG   C6    N1    117.73  3.000
 ZM4  NAG   C6    C5    120.95  3.000
 ZM4  N1    C6    C5    121.32  3.000
 ZM4  C2    N1    C6    117.15  3.000
 ZM4  C2    N3    C4    116.72  3.000
 ZM4  H3    CBC   H2    107.95  3.000
 ZM4  H3    CBC   H1    107.56  3.000
 ZM4  H2    CBC   H1    108.07  3.000
 ZM4  H3    CBC   CBB   111.14  3.000
 ZM4  H2    CBC   CBB   111.21  3.000
 ZM4  H1    CBC   CBB   110.77  3.000
 ZM4  H5    CBB   H4    107.59  3.000
 ZM4  H5    CBB   CBC   109.72  3.000
 ZM4  H4    CBB   CBC   109.51  3.000
 ZM4  H5    CBB   C4    108.73  3.000
 ZM4  H4    CBB   C4    110.23  3.000
 ZM4  CBC   CBB   C4    110.99  3.000
 ZM4  NBD   C2    N3    116.70  3.000
 ZM4  NBD   C2    N1    116.89  3.000
 ZM4  N3    C2    N1    126.39  3.000
 ZM4  H7    NBD   H6    117.38  3.000
 ZM4  H7    NBD   C2    118.75  3.000
 ZM4  H6    NBD   C2    119.08  3.000
 ZM4  H9    NAG   H8    118.40  3.000
 ZM4  H9    NAG   C6    121.59  3.000
 ZM4  H8    NAG   C6    120.00  3.000
 ZM4  CAI   CAH   C5    180.00  3.000
 ZM4  CAJ   CAI   CAH   180.00  3.000
 ZM4  H10   CAJ   CAL   108.64  3.000
 ZM4  H10   CAJ   CAK   107.64  3.000
 ZM4  CAL   CAJ   CAK   110.74  3.000
 ZM4  H10   CAJ   CAI   107.43  3.000
 ZM4  CAL   CAJ   CAI   111.05  3.000
 ZM4  CAK   CAJ   CAI   111.19  3.000
 ZM4  H13   CAK   H12   108.49  3.000
 ZM4  H13   CAK   H11   108.20  3.000
 ZM4  H12   CAK   H11   108.38  3.000
 ZM4  H13   CAK   CAJ   110.78  3.000
 ZM4  H12   CAK   CAJ   110.66  3.000
 ZM4  H11   CAK   CAJ   110.25  3.000
 ZM4  CAQ   CAL   CAM   119.62  3.000
 ZM4  CAQ   CAL   CAJ   120.82  3.000
 ZM4  CAM   CAL   CAJ   119.53  3.000
 ZM4  H14   CAM   CAN   119.17  3.000
 ZM4  H14   CAM   CAL   118.66  3.000
 ZM4  CAN   CAM   CAL   122.15  3.000
 ZM4  CAP   CAQ   CLAR  119.86  3.000
 ZM4  CLAR  CAQ   CAL   122.00  3.000
 ZM4  CAP   CAQ   CAL   118.14  3.000
 ZM4  H17   CLAR  H16   107.54  3.000
 ZM4  H17   CLAR  H15   107.04  3.000
 ZM4  H16   CLAR  H15   107.43  3.000
 ZM4  H17   CLAR  CAQ   112.01  3.000
 ZM4  H16   CLAR  CAQ   110.83  3.000
 ZM4  H15   CLAR  CAQ   111.75  3.000
 ZM4  H18   CAP   CAO   119.11  3.000
 ZM4  H18   CAP   CAQ   119.03  3.000
 ZM4  CAO   CAP   CAQ   121.86  3.000
 ZM4  H19   CAO   CAN   120.34  3.000
 ZM4  H19   CAO   CAP   119.38  3.000
 ZM4  CAN   CAO   CAP   120.27  3.000
 ZM4  CAS   CAN   CAO   121.42  3.000
 ZM4  CAS   CAN   CAM   120.64  3.000
 ZM4  CAO   CAN   CAM   117.94  3.000
 ZM4  CAX   CAS   CAT   118.09  3.000
 ZM4  CAX   CAS   CAN   120.86  3.000
 ZM4  CAT   CAS   CAN   121.04  3.000
 ZM4  H20   CAT   CAU   119.10  3.000
 ZM4  H20   CAT   CAS   119.90  3.000
 ZM4  CAU   CAT   CAS   120.99  3.000
 ZM4  H21   CAU   CAV   119.94  3.000
 ZM4  H21   CAU   CAT   119.39  3.000
 ZM4  CAV   CAU   CAT   120.66  3.000
 ZM4  CAW   CAV   CAY   122.88  3.000
 ZM4  CAW   CAV   CAU   118.67  3.000
 ZM4  CAY   CAV   CAU   118.43  3.000
 ZM4  NBA   CAY   OAZ   122.82  3.000
 ZM4  NBA   CAY   CAV   116.22  3.000
 ZM4  OAZ   CAY   CAV   120.97  3.000
 ZM4  H23   NBA   H22   116.69  3.000
 ZM4  H23   NBA   CAY   122.49  3.000
 ZM4  H22   NBA   CAY   119.27  3.000
 ZM4  H24   CAW   CAX   118.54  3.000
 ZM4  H24   CAW   CAV   120.86  3.000
 ZM4  CAX   CAW   CAV   120.57  3.000
 ZM4  H25   CAX   CAW   118.94  3.000
 ZM4  H25   CAX   CAS   120.03  3.000
 ZM4  CAW   CAX   CAS   121.01  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
 ZM4  CONST_01  N1    C6    C5   C4       0.00   0.0  0
 ZM4  CONST_02  N1    C2    N3   C4       0.00   0.0  0
 ZM4  CONST_03  C2    N3    C4   C5       0.00   0.0  0
 ZM4  CONST_04  C2    N1    C6   C5       0.00   0.0  0
 ZM4  CONST_05  N3    C4    C5   C6       0.00   0.0  0
 ZM4  CONST_06  N3    C2    N1   C6       0.00   0.0  0
 ZM4  CONST_07  CAO   CAN   CAM  CAL      0.00   0.0  0
 ZM4  CONST_08  CAS   CAN   CAM  CAL    180.00   0.0  0
 ZM4  CONST_09  CAO   CAP   CAQ  CAL      0.00   0.0  0
 ZM4  CONST_10  CAP   CAQ   CAL  CAM      0.00   0.0  0
 ZM4  CONST_11  CAP   CAO   CAN  CAM      0.00   0.0  0
 ZM4  CONST_14  CAN   CAM   CAL  CAQ      0.00   0.0  0
 ZM4  CONST_15  CAN   CAO   CAP  CAQ      0.00   0.0  0
 ZM4  CONST_16  CAS   CAN   CAO  CAP    180.00   0.0  0
 ZM4  CONST_19  CAU   CAT   CAS  CAN    180.00   0.0  0
 ZM4  CONST_20  CAW   CAX   CAS  CAN    180.00   0.0  0
 ZM4  CONST_21  CAV   CAU   CAT  CAS      0.00   0.0  0
 ZM4  CONST_22  CAV   CAW   CAX  CAS      0.00   0.0  0
 ZM4  CONST_23  CAW   CAX   CAS  CAT      0.00   0.0  0
 ZM4  CONST_24  CAW   CAV   CAU  CAT      0.00   0.0  0
 ZM4  CONST_25  CAX   CAS   CAT  CAU      0.00   0.0  0
 ZM4  CONST_26  CAX   CAW   CAV  CAU      0.00   0.0  0
 ZM4  CONST_27  NAG   C6    C5   C4     180.00   0.0  0
 ZM4  CONST_28  NBD   C2    N3   C4     180.00   0.0  0
 ZM4  CONST_29  CBB   C4    C5   C6     180.00   0.0  0
 ZM4  CONST_30  NBD   C2    N1   C6     180.00   0.0  0
 ZM4  CONST_31  CAH   C5    C6   N1     180.00   0.0  0
 ZM4  CONST_32  CAH   C5    C4   N3     180.00   0.0  0
 ZM4  CONST_33  C2    N3    C4   CBB    180.00   0.0  0
 ZM4  CONST_34  NAG   C6    N1   C2     180.00   0.0  0
 ZM4  CONST_35  CAN   CAM   CAL  CAJ    180.00   0.0  0
 ZM4  CONST_36  CAP   CAQ   CAL  CAJ    180.00   0.0  0
 ZM4  CONST_37  CLAR  CAQ   CAL  CAM    180.00   0.0  0
 ZM4  CONST_38  CAO   CAP   CAQ  CLAR   180.00   0.0  0
 ZM4  CONST_39  CAY   CAV   CAU  CAT    180.00   0.0  0
 ZM4  CONST_40  CAX   CAW   CAV  CAY    180.00   0.0  0
 ZM4  CONST_41  H18   CAP   CAQ  CAL    180.00   0.0  0
 ZM4  CONST_42  H19   CAO   CAN  CAM    180.00   0.0  0
 ZM4  CONST_43  H14   CAM   CAL  CAQ    180.00   0.0  0
 ZM4  CONST_44  H19   CAO   CAP  CAQ    180.00   0.0  0
 ZM4  CONST_45  H14   CAM   CAN  CAO    180.00   0.0  0
 ZM4  CONST_46  H18   CAP   CAO  CAN    180.00   0.0  0
 ZM4  CONST_47  H20   CAT   CAS  CAN      0.00   0.0  0
 ZM4  CONST_48  H25   CAX   CAS  CAN      0.00   0.0  0
 ZM4  CONST_49  H14   CAM   CAN  CAS      0.00   0.0  0
 ZM4  CONST_50  H19   CAO   CAN  CAS      0.00   0.0  0
 ZM4  CONST_51  H21   CAU   CAT  CAS    180.00   0.0  0
 ZM4  CONST_52  H24   CAW   CAX  CAS    180.00   0.0  0
 ZM4  CONST_53  H25   CAX   CAS  CAT    180.00   0.0  0
 ZM4  CONST_54  H24   CAW   CAV  CAU    180.00   0.0  0
 ZM4  CONST_55  H20   CAT   CAU  CAV    180.00   0.0  0
 ZM4  CONST_56  H25   CAX   CAW  CAV    180.00   0.0  0
 ZM4  CONST_57  H21   CAU   CAV  CAW    180.00   0.0  0
 ZM4  CONST_58  H20   CAT   CAS  CAX    180.00   0.0  0
 ZM4  CONST_59  H8    NAG   C6   C5     180.00   0.0  0
 ZM4  CONST_60  H9    NAG   C6   C5       0.00   0.0  0
 ZM4  CONST_61  H8    NAG   C6   N1       0.00   0.0  0
 ZM4  CONST_62  H9    NAG   C6   N1     180.00   0.0  0
 ZM4  CONST_63  H6    NBD   C2   N1       0.00   0.0  0
 ZM4  CONST_64  H7    NBD   C2   N1     180.00   0.0  0
 ZM4  CONST_65  H6    NBD   C2   N3     180.00   0.0  0
 ZM4  CONST_66  H7    NBD   C2   N3       0.00   0.0  0
 ZM4  CONST_67  H22   NBA   CAY  CAV    180.00   0.0  0
 ZM4  CONST_68  H23   NBA   CAY  CAV      0.00   0.0  0
 ZM4  CONST_69  H22   NBA   CAY  OAZ      0.00   0.0  0
 ZM4  CONST_70  H23   NBA   CAY  OAZ    180.00   0.0  0
 ZM4  Var_01    CBC   CBB   C4   C5     -88.80  30.0  2
 ZM4  Var_02    CBC   CBB   C4   N3      88.94  30.0  2
 ZM4  Var_03    OAZ   CAY   CAV  CAU    -25.89  30.0  2
 ZM4  Var_04    NBA   CAY   CAV  CAU    154.40  30.0  2
 ZM4  Var_05    CAW   CAV   CAY  OAZ    152.34  30.0  2
 ZM4  Var_06    CAW   CAV   CAY  NBA    -27.36  30.0  2
 ZM4  Var_07    H4    CBB   C4   C5      32.71  30.0  2
 ZM4  Var_08    H5    CBB   C4   C5     150.42  30.0  2
 ZM4  Var_09    H4    CBB   C4   N3    -149.56  30.0  2
 ZM4  Var_10    H5    CBB   C4   N3     -31.84  30.0  2
 ZM4  Var_11    H15   CLAR  CAQ  CAL     62.78  30.0  2
 ZM4  Var_12    H16   CLAR  CAQ  CAL   -177.44  30.0  2
 ZM4  Var_13    H17   CLAR  CAQ  CAL    -57.33  30.0  2
 ZM4  Var_14    H15   CLAR  CAQ  CAP   -116.89  30.0  2
 ZM4  Var_15    H16   CLAR  CAQ  CAP      2.89  30.0  2
 ZM4  Var_16    H17   CLAR  CAQ  CAP    123.00  30.0  2
 ZM4  Var_17    CAJ   CAI   CAH  C5      88.67  30.0  1
 ZM4  Var_18    H1    CBC   CBB  C4     179.12  30.0  3
 ZM4  Var_19    H2    CBC   CBB  C4     -60.68  30.0  3
 ZM4  Var_20    H3    CBC   CBB  C4      59.61  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
 ZM4  chir_01  CAJ  CAI  CAK  CAL  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
 ZM4  plan-1  C4    0.020
 ZM4  plan-1  C5    0.020
 ZM4  plan-1  C6    0.020
 ZM4  plan-1  N1    0.020
 ZM4  plan-1  N3    0.020
 ZM4  plan-1  CBB   0.020
 ZM4  plan-1  C2    0.020
 ZM4  plan-1  NBD   0.020
 ZM4  plan-1  NAG   0.020
 ZM4  plan-1  CAH   0.020
 ZM4  plan-1  CAI   0.020
 ZM4  plan-2  CAJ   0.020
 ZM4  plan-2  CAL   0.020
 ZM4  plan-2  CAM   0.020
 ZM4  plan-2  CAQ   0.020
 ZM4  plan-2  CLAR  0.020
 ZM4  plan-2  CAP   0.020
 ZM4  plan-2  CAO   0.020
 ZM4  plan-2  CAN   0.020
 ZM4  plan-2  CAS   0.020
 ZM4  plan-2  H14   0.020
 ZM4  plan-2  H18   0.020
 ZM4  plan-2  H19   0.020
 ZM4  plan-3  CAN   0.020
 ZM4  plan-3  CAS   0.020
 ZM4  plan-3  CAT   0.020
 ZM4  plan-3  CAU   0.020
 ZM4  plan-3  CAV   0.020
 ZM4  plan-3  CAY   0.020
 ZM4  plan-3  CAW   0.020
 ZM4  plan-3  CAX   0.020
 ZM4  plan-3  H20   0.020
 ZM4  plan-3  H21   0.020
 ZM4  plan-3  H24   0.020
 ZM4  plan-3  H25   0.020
 ZM4  plan-4  CAV   0.020
 ZM4  plan-4  CAY   0.020
 ZM4  plan-4  OAZ   0.020
 ZM4  plan-4  NBA   0.020
 ZM4  plan-4  H22   0.020
 ZM4  plan-4  H23   0.020
 ZM4  plan-5  C2    0.020
 ZM4  plan-5  NBD   0.020
 ZM4  plan-5  H6    0.020
 ZM4  plan-5  H7    0.020
 ZM4  plan-6  C6    0.020
 ZM4  plan-6  NAG   0.020
 ZM4  plan-6  H8    0.020
 ZM4  plan-6  H9    0.020

