# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 01:39:10 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: (9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C[C@@H]1CCn2cc(c3ccccc23)C4=C(C(=O)NC4=O)c5cn(CCO1)c6ccccc56
#
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
 LY4  LY4  (9S)-9-[(dimethylamino)methyl]-6,7,10,11-tetrahydro-9H,18H-5,21:12,17-di(metheno)dibenzo[e,k]pyrrolo[3,4-h][1,4,13]oxadiazacyclohexadecine-18,20(19H)-dione  ligand  63  35  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LY4
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
 LY4  CBD   C  CH2   0  -0.466  -2.2927   2.9309  -0.6627
 LY4  CBB   C  CH2   0  -0.354  -3.0743   1.8973   0.1517
 LY4  NAW   N  NR5   0  -0.520  -2.5875   0.5364   0.0680
 LY4  CAV   C  CR15  0  -0.063  -1.6947  -0.0473   0.9112
 LY4  CAX   C  CR56  0   0.369  -2.9537  -0.3788  -0.8845
 LY4  CAY   C  CR16  0  -0.310  -3.8242  -0.2526  -1.9666
 LY4  CAZ   C  CR16  0  -0.280  -4.0088  -1.3629  -2.7685
 LY4  CAP   C  CR16  0  -0.269  -3.3419  -2.5712  -2.5097
 LY4  CAO   C  CR16  0  -0.393  -2.4762  -2.6911  -1.4402
 LY4  CAN   C  CR56  0   0.048  -2.2770  -1.5854  -0.6089
 LY4  CAM   C  CR5   0  -0.029  -1.4596  -1.3461   0.5448
 LY4  CAH   C  CR5   0  -0.175  -0.5209  -2.2848   1.1318
 LY4  CAE   C  CR5   0   0.552  -0.9616  -3.5478   1.7856
 LY4  OAF   O  O     0  -0.394  -2.0909  -3.9314   1.9619
 LY4  NAD   N  NR15  0  -0.738   0.1863  -4.2190   2.1538
 LY4  CAC   C  CR5   0   0.556   1.3096  -3.5118   1.8027
 LY4  OAB   O  O     0  -0.395   2.4493  -3.8338   2.0263
 LY4  CAG   C  CR5   0  -0.072   0.8289  -2.2681   1.1142
 LY4  CAL   C  CR5   0  -0.037   1.7061  -1.2939   0.5209
 LY4  CAU   C  CR15  0  -0.016   1.4636   0.0595   0.5168
 LY4  CAK   C  CR56  0   0.044   2.8488  -1.4935  -0.3337
 LY4  CAJ   C  CR16  0  -0.393   3.5673  -2.6065  -0.7811
 LY4  CAI   C  CR16  0  -0.262   4.6129  -2.4185  -1.6651
 LY4  CAQ   C  CR16  0  -0.281   4.9585  -1.1391  -2.1237
 LY4  CAR   C  CR16  0  -0.311   4.2585  -0.0214  -1.7104
 LY4  CAS   C  CR56  0   0.363   3.2080  -0.2171  -0.8173
 LY4  NAT   N  NR5   0  -0.539   2.3504   0.7072  -0.2718
 LY4  CBA   C  CH2   0  -0.295   2.3530   2.1202  -0.6057
 LY4  CBC   C  CH2   0  -0.201   1.3219   2.9389   0.1417
 LY4  OBE   O  O2    0  -0.493   0.0197   2.5168  -0.2007
 LY4  CBF   C  CH1   0   0.048  -1.0031   3.4860  -0.0619
 LY4  CBG   C  CH2   0  -0.317  -1.2099   3.9364   1.3866
 LY4  NBH   N  NT    0  -0.401  -0.2329   4.9032   1.8485
 LY4  CBI   C  CH3   0  -0.526  -0.4952   6.2314   1.3386
 LY4  CBJ   C  CH3   0  -0.520  -0.1428   4.9152   3.2925
 LY4  HBD1  H  HCH2  0   0.251  -2.9614   3.7841  -0.7990
 LY4  HBD2  H  HCH2  0   0.256  -2.0954   2.5410  -1.6646
 LY4  HBB1  H  HCH2  0   0.278  -3.1225   2.1744   1.2049
 LY4  HBB2  H  HCH2  0   0.277  -4.1076   1.8919  -0.1954
 LY4  HAV   H  HCR5  0   0.299  -1.3100   0.4991   1.7582
 LY4  HAY   H  HCR6  0   0.265  -4.3387   0.6754  -2.1818
 LY4  HAZ   H  HCR6  0   0.252  -4.6793  -1.2983  -3.6154
 LY4  HAP   H  HCR6  0   0.249  -3.5106  -3.4188  -3.1612
 LY4  HAO   H  HCR6  0   0.239  -1.9602  -3.6251  -1.2536
 LY4  HAD   H  HNR5  0   0.424   0.1998  -5.1006   2.6466
 LY4  HAU   H  HCR5  0   0.280   0.7177   0.5992   1.0668
 LY4  HAJ   H  HCR6  0   0.243   3.3160  -3.6039  -0.4483
 LY4  HAI   H  HCR6  0   0.251   5.1782  -3.2745  -2.0104
 LY4  HAQ   H  HCR6  0   0.253   5.7828  -1.0261  -2.8154
 LY4  HAR   H  HCR6  0   0.269   4.5197   0.9649  -2.0718
 LY4  HBA1  H  HCH2  0   0.262   3.3354   2.5367  -0.3728
 LY4  HBA2  H  HCH2  0   0.259   2.2014   2.2257  -1.6829
 LY4  HBC1  H  HCH2  0   0.224   1.4964   2.8740   1.2212
 LY4  HBC2  H  HCH2  0   0.246   1.4871   3.9849  -0.1379
 LY4  HBF   H  HCH1  0   0.220  -0.7292   4.3634  -0.6662
 LY4  HBG1  H  HCH2  0   0.241  -1.1544   3.0537   2.0310
 LY4  HBG2  H  HCH2  0   0.215  -2.2369   4.3284   1.4980
 LY4  HBI1  H  HCH3  0   0.234  -0.4977   6.2427   0.2482
 LY4  HBI2  H  HCH3  0   0.193  -1.4617   6.6387   1.6773
 LY4  HBI3  H  HCH3  0   0.235   0.2881   6.9160   1.6665
 LY4  HBJ1  H  HCH3  0   0.192  -1.0819   5.2087   3.7881
 LY4  HBJ2  H  HCH3  0   0.234   0.1342   3.9256   3.6586
 LY4  HBJ3  H  HCH3  0   0.232   0.6301   5.6166   3.6104

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
 LY4  CBD  CBB   single    1.531  0.020  1.531
 LY4  CBD  CBF   single    1.527  0.020  1.527
 LY4  CBD  HBD1  single    0.970  0.020  1.090
 LY4  CBD  HBD2  single    0.970  0.020  1.090
 LY4  CBB  NAW   single    1.448  0.020  1.448
 LY4  CBB  HBB1  single    0.970  0.020  1.090
 LY4  CBB  HBB2  single    0.970  0.020  1.090
 LY4  NAW  CAV   aromatic  1.360  0.020  1.360
 LY4  NAW  CAX   aromatic  1.371  0.020  1.371
 LY4  CAV  CAM   aromatic  1.370  0.020  1.370
 LY4  CAV  HAV   single    0.930  0.020  1.080
 LY4  CAX  CAY   single    1.395  0.020  1.395
 LY4  CAX  CAN   aromatic  1.411  0.020  1.411
 LY4  CAY  CAZ   aromatic  1.382  0.020  1.382
 LY4  CAY  HAY   single    0.930  0.020  1.080
 LY4  CAZ  CAP   aromatic  1.404  0.020  1.404
 LY4  CAZ  HAZ   single    0.930  0.020  1.080
 LY4  CAP  CAO   aromatic  1.381  0.020  1.381
 LY4  CAP  HAP   single    0.930  0.020  1.080
 LY4  CAO  CAN   single    1.398  0.020  1.398
 LY4  CAO  HAO   single    0.930  0.020  1.080
 LY4  CAN  CAM   aromatic  1.434  0.020  1.434
 LY4  CAM  CAH   single    1.452  0.020  1.452
 LY4  CAH  CAE   single    1.489  0.020  1.489
 LY4  CAH  CAG   double    1.350  0.020  1.350
 LY4  CAE  OAF   double    1.206  0.020  1.206
 LY4  CAE  NAD   single    1.380  0.020  1.380
 LY4  NAD  CAC   single    1.373  0.020  1.373
 LY4  NAD  HAD   single    0.860  0.020  1.020
 LY4  CAC  OAB   double    1.205  0.020  1.205
 LY4  CAC  CAG   single    1.501  0.020  1.501
 LY4  CAG  CAL   single    1.439  0.020  1.439
 LY4  CAL  CAU   aromatic  1.375  0.020  1.375
 LY4  CAL  CAK   aromatic  1.441  0.020  1.441
 LY4  CAU  NAT   aromatic  1.352  0.020  1.352
 LY4  CAU  HAU   single    0.930  0.020  1.080
 LY4  CAK  CAJ   single    1.398  0.020  1.398
 LY4  CAK  CAS   aromatic  1.411  0.020  1.411
 LY4  CAJ  CAI   aromatic  1.382  0.020  1.382
 LY4  CAJ  HAJ   single    0.930  0.020  1.080
 LY4  CAI  CAQ   aromatic  1.402  0.020  1.402
 LY4  CAI  HAI   single    0.930  0.020  1.080
 LY4  CAQ  CAR   aromatic  1.382  0.020  1.382
 LY4  CAQ  HAQ   single    0.930  0.020  1.080
 LY4  CAR  CAS   single    1.393  0.020  1.393
 LY4  CAR  HAR   single    0.930  0.020  1.080
 LY4  CAS  NAT   aromatic  1.374  0.020  1.374
 LY4  NAT  CBA   single    1.452  0.020  1.452
 LY4  CBA  CBC   single    1.514  0.020  1.514
 LY4  CBA  HBA1  single    0.970  0.020  1.090
 LY4  CBA  HBA2  single    0.970  0.020  1.090
 LY4  CBC  OBE   single    1.411  0.020  1.411
 LY4  CBC  HBC1  single    0.970  0.020  1.090
 LY4  CBC  HBC2  single    0.970  0.020  1.090
 LY4  OBE  CBF   single    1.416  0.020  1.416
 LY4  CBF  CBG   single    1.531  0.020  1.531
 LY4  CBF  HBF   single    0.970  0.020  1.090
 LY4  CBG  NBH   single    1.450  0.020  1.450
 LY4  CBG  HBG1  single    0.970  0.020  1.090
 LY4  CBG  HBG2  single    0.970  0.020  1.090
 LY4  NBH  CBI   single    1.447  0.020  1.447
 LY4  NBH  CBJ   single    1.447  0.020  1.447
 LY4  CBI  HBI1  single    0.970  0.020  1.090
 LY4  CBI  HBI2  single    0.970  0.020  1.090
 LY4  CBI  HBI3  single    0.970  0.020  1.090
 LY4  CBJ  HBJ1  single    0.970  0.020  1.090
 LY4  CBJ  HBJ2  single    0.970  0.020  1.090
 LY4  CBJ  HBJ3  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
 LY4  HBD2  CBD  HBD1  105.95  3.000
 LY4  HBD2  CBD  CBF   109.74  3.000
 LY4  HBD1  CBD  CBF   106.38  3.000
 LY4  HBD2  CBD  CBB   109.82  3.000
 LY4  HBD1  CBD  CBB   106.33  3.000
 LY4  CBF   CBD  CBB   117.86  3.000
 LY4  HBB2  CBB  HBB1  105.49  3.000
 LY4  HBB2  CBB  NAW   107.20  3.000
 LY4  HBB1  CBB  NAW   108.04  3.000
 LY4  HBB2  CBB  CBD   108.54  3.000
 LY4  HBB1  CBB  CBD   111.41  3.000
 LY4  NAW   CBB  CBD   115.61  3.000
 LY4  CAX   NAW  CAV   108.64  3.000
 LY4  CAX   NAW  CBB   125.31  3.000
 LY4  CAV   NAW  CBB   126.05  3.000
 LY4  HAV   CAV  CAM   128.97  3.000
 LY4  HAV   CAV  NAW   120.24  3.000
 LY4  CAM   CAV  NAW   110.72  3.000
 LY4  CAN   CAX  CAY   121.90  3.000
 LY4  CAN   CAX  NAW   107.89  3.000
 LY4  CAY   CAX  NAW   130.20  3.000
 LY4  HAY   CAY  CAZ   120.65  3.000
 LY4  HAY   CAY  CAX   121.90  3.000
 LY4  CAZ   CAY  CAX   117.45  3.000
 LY4  HAZ   CAZ  CAP   119.34  3.000
 LY4  HAZ   CAZ  CAY   119.27  3.000
 LY4  CAP   CAZ  CAY   121.39  3.000
 LY4  HAP   CAP  CAO   119.72  3.000
 LY4  HAP   CAP  CAZ   119.27  3.000
 LY4  CAO   CAP  CAZ   121.01  3.000
 LY4  HAO   CAO  CAN   120.78  3.000
 LY4  HAO   CAO  CAP   120.45  3.000
 LY4  CAN   CAO  CAP   118.76  3.000
 LY4  CAM   CAN  CAO   133.77  3.000
 LY4  CAM   CAN  CAX   106.73  3.000
 LY4  CAO   CAN  CAX   119.48  3.000
 LY4  CAH   CAM  CAN   125.88  3.000
 LY4  CAH   CAM  CAV   128.02  3.000
 LY4  CAN   CAM  CAV   105.99  3.000
 LY4  CAG   CAH  CAE   108.19  3.000
 LY4  CAG   CAH  CAM   129.30  3.000
 LY4  CAE   CAH  CAM   122.32  3.000
 LY4  NAD   CAE  OAF   125.83  3.000
 LY4  NAD   CAE  CAH   106.47  3.000
 LY4  OAF   CAE  CAH   127.69  3.000
 LY4  HAD   NAD  CAC   124.29  3.000
 LY4  HAD   NAD  CAE   124.47  3.000
 LY4  CAC   NAD  CAE   111.21  3.000
 LY4  CAG   CAC  OAB   127.55  3.000
 LY4  CAG   CAC  NAD   106.39  3.000
 LY4  OAB   CAC  NAD   126.06  3.000
 LY4  CAL   CAG  CAC   123.71  3.000
 LY4  CAL   CAG  CAH   128.56  3.000
 LY4  CAC   CAG  CAH   107.70  3.000
 LY4  CAK   CAL  CAU   105.93  3.000
 LY4  CAK   CAL  CAG   129.36  3.000
 LY4  CAU   CAL  CAG   124.07  3.000
 LY4  HAU   CAU  NAT   120.95  3.000
 LY4  HAU   CAU  CAL   128.06  3.000
 LY4  NAT   CAU  CAL   110.96  3.000
 LY4  CAS   CAK  CAJ   118.65  3.000
 LY4  CAS   CAK  CAL   106.25  3.000
 LY4  CAJ   CAK  CAL   135.04  3.000
 LY4  HAJ   CAJ  CAI   119.89  3.000
 LY4  HAJ   CAJ  CAK   121.09  3.000
 LY4  CAI   CAJ  CAK   119.02  3.000
 LY4  HAI   CAI  CAQ   119.24  3.000
 LY4  HAI   CAI  CAJ   119.44  3.000
 LY4  CAQ   CAI  CAJ   121.32  3.000
 LY4  HAQ   CAQ  CAR   119.51  3.000
 LY4  HAQ   CAQ  CAI   119.48  3.000
 LY4  CAR   CAQ  CAI   121.01  3.000
 LY4  HAR   CAR  CAS   121.62  3.000
 LY4  HAR   CAR  CAQ   120.98  3.000
 LY4  CAS   CAR  CAQ   117.40  3.000
 LY4  NAT   CAS  CAR   129.13  3.000
 LY4  NAT   CAS  CAK   108.27  3.000
 LY4  CAR   CAS  CAK   122.60  3.000
 LY4  CBA   NAT  CAS   124.21  3.000
 LY4  CBA   NAT  CAU   126.98  3.000
 LY4  CAS   NAT  CAU   108.59  3.000
 LY4  HBA2  CBA  HBA1  107.34  3.000
 LY4  HBA2  CBA  CBC   109.87  3.000
 LY4  HBA1  CBA  CBC   107.52  3.000
 LY4  HBA2  CBA  NAT   108.69  3.000
 LY4  HBA1  CBA  NAT   108.89  3.000
 LY4  CBC   CBA  NAT   114.31  3.000
 LY4  HBC2  CBC  HBC1  106.51  3.000
 LY4  HBC2  CBC  OBE   111.28  3.000
 LY4  HBC1  CBC  OBE   111.62  3.000
 LY4  HBC2  CBC  CBA   106.72  3.000
 LY4  HBC1  CBC  CBA   110.24  3.000
 LY4  OBE   CBC  CBA   110.30  3.000
 LY4  CBF   OBE  CBC   115.98  3.000
 LY4  HBF   CBF  CBG   108.58  3.000
 LY4  HBF   CBF  OBE   108.20  3.000
 LY4  CBG   CBF  OBE   113.07  3.000
 LY4  HBF   CBF  CBD   106.50  3.000
 LY4  CBG   CBF  CBD   111.41  3.000
 LY4  OBE   CBF  CBD   108.82  3.000
 LY4  HBG2  CBG  HBG1  105.90  3.000
 LY4  HBG2  CBG  NBH   110.95  3.000
 LY4  HBG1  CBG  NBH   108.42  3.000
 LY4  HBG2  CBG  CBF   108.99  3.000
 LY4  HBG1  CBG  CBF   108.24  3.000
 LY4  NBH   CBG  CBF   113.99  3.000
 LY4  CBJ   NBH  CBI   110.82  3.000
 LY4  CBJ   NBH  CBG   111.44  3.000
 LY4  CBI   NBH  CBG   112.19  3.000
 LY4  HBI3  CBI  HBI2  107.78  3.000
 LY4  HBI3  CBI  HBI1  107.20  3.000
 LY4  HBI2  CBI  HBI1  107.55  3.000
 LY4  HBI3  CBI  NBH   109.88  3.000
 LY4  HBI2  CBI  NBH   112.95  3.000
 LY4  HBI1  CBI  NBH   111.24  3.000
 LY4  HBJ3  CBJ  HBJ2  107.79  3.000
 LY4  HBJ3  CBJ  HBJ1  107.55  3.000
 LY4  HBJ2  CBJ  HBJ1  107.89  3.000
 LY4  HBJ3  CBJ  NBH   109.89  3.000
 LY4  HBJ2  CBJ  NBH   110.07  3.000
 LY4  HBJ1  CBJ  NBH   113.46  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
 LY4  CONST_01  CAN   CAM  CAV  NAW    0.00   0.0  0
 LY4  CONST_02  CAZ   CAY  CAX  NAW  180.00   0.0  0
 LY4  CONST_03  CAO   CAN  CAX  NAW  180.00   0.0  0
 LY4  CONST_04  CAM   CAN  CAX  NAW    0.00   0.0  0
 LY4  CONST_05  CAY   CAX  NAW  CAV  180.00   0.0  0
 LY4  CONST_06  CAN   CAX  NAW  CAV    0.00   0.0  0
 LY4  CONST_07  CAX   CAN  CAM  CAV    0.00   0.0  0
 LY4  CONST_08  CAO   CAN  CAM  CAV  180.00   0.0  0
 LY4  CONST_09  CAM   CAV  NAW  CAX    0.00   0.0  0
 LY4  CONST_10  CAP   CAZ  CAY  CAX    0.00   0.0  0
 LY4  CONST_11  CAP   CAO  CAN  CAX    0.00   0.0  0
 LY4  CONST_12  CAO   CAN  CAX  CAY    0.00   0.0  0
 LY4  CONST_13  CAM   CAN  CAX  CAY  180.00   0.0  0
 LY4  CONST_14  CAO   CAP  CAZ  CAY    0.00   0.0  0
 LY4  CONST_15  CAN   CAX  CAY  CAZ    0.00   0.0  0
 LY4  CONST_16  CAN   CAO  CAP  CAZ    0.00   0.0  0
 LY4  CONST_17  CAM   CAN  CAO  CAP  180.00   0.0  0
 LY4  CONST_18  CAS   NAT  CAU  CAL    0.00   0.0  0
 LY4  CONST_19  CAI   CAJ  CAK  CAL  180.00   0.0  0
 LY4  CONST_20  CAR   CAS  CAK  CAL  180.00   0.0  0
 LY4  CONST_21  NAT   CAS  CAK  CAL    0.00   0.0  0
 LY4  CONST_22  CAJ   CAK  CAL  CAU  180.00   0.0  0
 LY4  CONST_23  CAS   CAK  CAL  CAU    0.00   0.0  0
 LY4  CONST_24  CAK   CAS  NAT  CAU    0.00   0.0  0
 LY4  CONST_25  CAR   CAS  NAT  CAU  180.00   0.0  0
 LY4  CONST_26  NAT   CAU  CAL  CAK    0.00   0.0  0
 LY4  CONST_27  CAQ   CAI  CAJ  CAK    0.00   0.0  0
 LY4  CONST_28  CAQ   CAR  CAS  CAK    0.00   0.0  0
 LY4  CONST_29  CAR   CAS  CAK  CAJ    0.00   0.0  0
 LY4  CONST_30  NAT   CAS  CAK  CAJ  180.00   0.0  0
 LY4  CONST_31  CAR   CAQ  CAI  CAJ    0.00   0.0  0
 LY4  CONST_32  CAS   CAK  CAJ  CAI    0.00   0.0  0
 LY4  CONST_33  CAS   CAR  CAQ  CAI    0.00   0.0  0
 LY4  CONST_34  NAT   CAS  CAR  CAQ  180.00   0.0  0
 LY4  CONST_35  CAC   NAD  CAE  CAH    0.00   0.0  0
 LY4  CONST_36  CAC   NAD  CAE  OAF  180.00   0.0  0
 LY4  CONST_37  HAV   CAV  NAW  CBB    0.00   0.0  0
 LY4  CONST_38  HAY   CAY  CAX  NAW    0.00   0.0  0
 LY4  CONST_39  HAZ   CAZ  CAY  CAX  180.00   0.0  0
 LY4  CONST_40  HAO   CAO  CAN  CAX  180.00   0.0  0
 LY4  CONST_41  HAP   CAP  CAZ  CAY  180.00   0.0  0
 LY4  CONST_42  HAU   CAU  CAL  CAG    0.00   0.0  0
 LY4  CONST_43  HAJ   CAJ  CAK  CAL    0.00   0.0  0
 LY4  CONST_44  HAI   CAI  CAJ  CAK  180.00   0.0  0
 LY4  CONST_45  HAR   CAR  CAS  CAK  180.00   0.0  0
 LY4  CONST_46  HAQ   CAQ  CAI  CAJ  180.00   0.0  0
 LY4  CONST_47  HAD   NAD  CAE  CAH  180.00   0.0  0
 LY4  Var_01    CAV   NAW  CBB  CBD   92.37  30.0  1
 LY4  Var_02    CBF   CBD  CBB  NAW  -81.23  30.0  1
 LY4  Var_03    CAE   CAH  CAM  CAV  117.43  30.0  1
 LY4  Var_04    CAU   CAL  CAG  CAH   37.60  30.0  1
 LY4  Var_05    CBC   CBA  NAT  CAU    6.64  30.0  1
 LY4  Var_06    OBE   CBC  CBA  NAT  -63.63  30.0  1
 LY4  Var_07    CBI   NBH  CBG  CBF   76.86  30.0  3
 LY4  Var_08    HBI1  CBI  NBH  CBG  -58.57  30.0  3
 LY4  Var_09    HBJ1  CBJ  NBH  CBG  -62.15  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
 LY4  chir_01  CBF  CBD  OBE  CBG  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
 LY4  plan-1  CBB  0.020
 LY4  plan-1  NAW  0.020
 LY4  plan-1  CAV  0.020
 LY4  plan-1  CAX  0.020
 LY4  plan-1  CAY  0.020
 LY4  plan-1  CAZ  0.020
 LY4  plan-1  CAP  0.020
 LY4  plan-1  CAO  0.020
 LY4  plan-1  CAN  0.020
 LY4  plan-1  CAM  0.020
 LY4  plan-1  CAH  0.020
 LY4  plan-1  HAV  0.020
 LY4  plan-1  HAY  0.020
 LY4  plan-1  HAZ  0.020
 LY4  plan-1  HAP  0.020
 LY4  plan-1  HAO  0.020
 LY4  plan-2  CAM  0.020
 LY4  plan-2  CAH  0.020
 LY4  plan-2  CAE  0.020
 LY4  plan-2  OAF  0.020
 LY4  plan-2  NAD  0.020
 LY4  plan-2  CAC  0.020
 LY4  plan-2  OAB  0.020
 LY4  plan-2  CAG  0.020
 LY4  plan-2  CAL  0.020
 LY4  plan-2  HAD  0.020
 LY4  plan-3  CAG  0.020
 LY4  plan-3  CAL  0.020
 LY4  plan-3  CAU  0.020
 LY4  plan-3  CAK  0.020
 LY4  plan-3  CAJ  0.020
 LY4  plan-3  CAI  0.020
 LY4  plan-3  CAQ  0.020
 LY4  plan-3  CAR  0.020
 LY4  plan-3  CAS  0.020
 LY4  plan-3  NAT  0.020
 LY4  plan-3  CBA  0.020
 LY4  plan-3  HAU  0.020
 LY4  plan-3  HAJ  0.020
 LY4  plan-3  HAI  0.020
 LY4  plan-3  HAQ  0.020
 LY4  plan-3  HAR  0.020

