# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:10:56 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: ~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)C5=C(N=C(C)C(=O)N5)c6ccccc6)c2c1
#
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
 L1Z  L1Z  ~{N}-[3-[1-[[4-(5-methyl-6-oxidanylidene-3-phenyl-1~{H}-pyrazin-2-yl)phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide  ligand  76  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_L1Z
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
 L1Z  CAA  C  CR6   0   0.495    6.7114  -1.9483  -2.5633
 L1Z  CAB  C  CR6   0   0.076    7.7764  -1.8305  -1.5688
 L1Z  CAD  C  CR6   0   0.106    6.5677  -0.2858  -0.3274
 L1Z  CAE  C  CR6   0   0.370    5.4936  -0.3798  -1.1692
 L1Z  CAG  C  CR6   0   0.027    6.6290   0.6145   0.8412
 L1Z  CAH  C  CR6   0  -0.026    4.1997   0.3038  -1.0101
 L1Z  CAI  C  CR16  0  -0.293    7.1861   0.1541   2.0346
 L1Z  CAJ  C  CR16  0  -0.243    7.2727   0.9847   3.1421
 L1Z  CAK  C  CR16  0  -0.267    6.8140   2.2938   3.0714
 L1Z  CAL  C  CR16  0  -0.239    6.2743   2.7663   1.8821
 L1Z  CAM  C  CR16  0  -0.290    6.1851   1.9352   0.7757
 L1Z  CAN  C  CR16  0  -0.271    3.6443   1.0134  -2.0714
 L1Z  CAO  C  CR16  0  -0.300    2.4145   1.6393  -1.9266
 L1Z  CAP  C  CR6   0   0.079    1.7144   1.5686  -0.7284
 L1Z  CAQ  C  CR16  0  -0.264    2.2682   0.8434   0.3258
 L1Z  CAR  C  CR16  0  -0.245    3.4946   0.2190   0.1901
 L1Z  CAS  C  CH2   0  -0.316    0.4040   2.2928  -0.5598
 L1Z  CAU  C  CH2   0  -0.288   -1.6615   2.3678   0.6550
 L1Z  CAV  C  CH2   0  -0.435   -2.5978   1.5916   1.5692
 L1Z  CAW  C  CH1   0  -0.095   -3.1118   0.3532   0.8442
 L1Z  CAX  C  CH2   0  -0.433   -1.9441  -0.4854   0.3386
 L1Z  CAY  C  CH2   0  -0.287   -1.0418   0.3798  -0.5264
 L1Z  CBA  C  CR5   0   0.661   -3.7955  -1.0437   2.8218
 L1Z  CBC  C  CR56  0   0.297   -5.9595  -1.4096   2.2825
 L1Z  CBD  C  CR56  0   0.369   -5.3919  -0.6232   1.2788
 L1Z  CBE  C  CR16  0  -0.293   -7.2823  -1.7949   2.2124
 L1Z  CBF  C  CR16  0  -0.380   -8.0225  -1.3723   1.1166
 L1Z  CBG  C  CR6   0   0.378   -7.4594  -0.5818   0.1078
 L1Z  CBH  C  CR16  0  -0.421   -6.1174  -0.1953   0.1815
 L1Z  CBJ  C  C     0   0.550   -8.0702   0.5722  -2.0213
 L1Z  CBK  C  CH2   0  -0.583   -9.2375   0.6533  -2.9835
 L1Z  CBL  C  CH3   0  -0.658   -9.1590   1.8406  -3.9267
 L1Z  CBO  C  CH3   0  -0.723    9.0023  -2.6525  -1.7758
 L1Z  NAC  N  N     0  -0.366    7.6754  -1.0510  -0.5452
 L1Z  NAF  N  NR16  0  -0.677    5.6104  -1.1991  -2.2525
 L1Z  NAT  N  NT    0  -0.415   -0.5586   1.5354   0.2093
 L1Z  NAZ  N  NR5   0  -0.613   -4.0705  -0.4108   1.6263
 L1Z  NBB  N  NR15  0  -0.751   -4.9645  -1.6461   3.2049
 L1Z  OBM  O  O     0  -0.475   -7.0177   1.1560  -2.2143
 L1Z  OBN  O  O     0  -0.506   -2.7323  -1.0653   3.4178
 L1Z  OBP  O  O     0  -0.475    6.7642  -2.6516  -3.5629
 L1Z  H1   H  HCR6  0   0.249    7.5463  -0.8648   2.0981
 L1Z  H2   H  HCR6  0   0.256    7.6991   0.6075   4.0627
 L1Z  H3   H  HCR6  0   0.256    6.8812   2.9433   3.9345
 L1Z  H4   H  HCR6  0   0.256    5.9281   3.7894   1.8116
 L1Z  H5   H  HCR6  0   0.253    5.7790   2.3244  -0.1487
 L1Z  H6   H  HCR6  0   0.266    4.1743   1.0946  -3.0129
 L1Z  H7   H  HCR6  0   0.256    1.9968   2.1887  -2.7617
 L1Z  H8   H  HCR6  0   0.251    1.7197   0.7576   1.2551
 L1Z  H9   H  HCR6  0   0.257    3.9029  -0.3471   1.0172
 L1Z  H10  H  HCH2  0   0.259    0.5981   3.2314  -0.0302
 L1Z  H11  H  HCH2  0   0.216    0.0135   2.5781  -1.5511
 L1Z  H12  H  HCH2  0   0.193   -2.2354   2.7691  -0.1992
 L1Z  H13  H  HCH2  0   0.245   -1.2588   3.2281   1.1943
 L1Z  H14  H  HCH2  0   0.238   -2.0637   1.3018   2.4752
 L1Z  H15  H  HCH2  0   0.244   -3.4340   2.2296   1.8635
 L1Z  H16  H  HCH1  0   0.259   -3.6634   0.6978  -0.0342
 L1Z  H17  H  HCH2  0   0.238   -1.3715  -0.8832   1.1775
 L1Z  H18  H  HCH2  0   0.244   -2.3114  -1.3310  -0.2467
 L1Z  H19  H  HCH2  0   0.247   -0.1893  -0.2120  -0.8658
 L1Z  H20  H  HCH2  0   0.197   -1.5906   0.6918  -1.4335
 L1Z  H21  H  HCR6  0   0.273   -7.7376  -2.4053   2.9804
 L1Z  H22  H  HCR6  0   0.270   -9.0627  -1.6653   1.0434
 L1Z  H23  H  HCR6  0   0.296   -5.6666   0.4085  -0.5884
 L1Z  H24  H  HCH2  0   0.277   -9.2529  -0.2794  -3.5570
 L1Z  H25  H  HCH2  0   0.261  -10.1765   0.6717  -2.4250
 L1Z  H26  H  HCH3  0   0.230   -8.2610   1.8079  -4.5414
 L1Z  H27  H  HCH3  0   0.236  -10.0197   1.8397  -4.5941
 L1Z  H28  H  HCH3  0   0.230   -9.1611   2.7857  -3.3840
 L1Z  H29  H  HCH3  0   0.253    9.7130  -2.4813  -0.9712
 L1Z  H30  H  HCH3  0   0.254    8.7604  -3.7164  -1.8106
 L1Z  H31  H  HCH3  0   0.254    9.4813  -2.4081  -2.7255
 L1Z  H32  H  HNR6  0   0.427    4.8087  -1.2980  -2.8647
 L1Z  H34  H  HNR5  0   0.417   -5.0524  -2.1881   4.0493
 L1Z  H35  H  HNH1  0   0.414   -9.2299  -0.6304  -0.8989
 L1Z  NBI  N  NH1   0  -0.747   -8.3070  -0.2261  -0.9493

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
 L1Z  CBO  CAB  single    1.490  0.020  1.490
 L1Z  CAL  CAM  aromatic  1.387  0.020  1.387
 L1Z  CAL  CAK  aromatic  1.389  0.020  1.389
 L1Z  CAM  CAG  aromatic  1.395  0.020  1.395
 L1Z  CAB  NAC  double    1.291  0.020  1.291
 L1Z  CAB  CAA  single    1.462  0.020  1.462
 L1Z  NAC  CAD  single    1.364  0.020  1.364
 L1Z  CAK  CAJ  aromatic  1.389  0.020  1.389
 L1Z  OBP  CAA  double    1.223  0.020  1.223
 L1Z  CAA  NAF  single    1.368  0.020  1.368
 L1Z  CAG  CAD  single    1.476  0.020  1.476
 L1Z  CAG  CAI  aromatic  1.395  0.020  1.395
 L1Z  CAD  CAE  double    1.368  0.020  1.368
 L1Z  NAF  CAE  single    1.363  0.020  1.363
 L1Z  CAJ  CAI  aromatic  1.387  0.020  1.387
 L1Z  CAE  CAH  single    1.472  0.020  1.472
 L1Z  CAR  CAH  aromatic  1.395  0.020  1.395
 L1Z  CAR  CAQ  aromatic  1.383  0.020  1.383
 L1Z  CAH  CAN  aromatic  1.392  0.020  1.392
 L1Z  CAQ  CAP  aromatic  1.394  0.020  1.394
 L1Z  CAN  CAO  aromatic  1.388  0.020  1.388
 L1Z  CAP  CAO  aromatic  1.390  0.020  1.390
 L1Z  CAP  CAS  single    1.507  0.020  1.507
 L1Z  CAS  NAT  single    1.446  0.020  1.446
 L1Z  CAU  NAT  single    1.452  0.020  1.452
 L1Z  CAU  CAV  single    1.522  0.020  1.522
 L1Z  NAT  CAY  single    1.453  0.020  1.453
 L1Z  CAV  CAW  single    1.524  0.020  1.524
 L1Z  CAY  CAX  single    1.520  0.020  1.520
 L1Z  CAW  CAX  single    1.524  0.020  1.524
 L1Z  CAW  NAZ  single    1.454  0.020  1.454
 L1Z  NAZ  CBA  single    1.380  0.020  1.380
 L1Z  NAZ  CBD  single    1.383  0.020  1.383
 L1Z  OBN  CBA  double    1.219  0.020  1.219
 L1Z  CBA  NBB  single    1.370  0.020  1.370
 L1Z  CBH  CBD  aromatic  1.383  0.020  1.383
 L1Z  CBH  CBG  aromatic  1.398  0.020  1.398
 L1Z  CBD  CBC  aromatic  1.396  0.020  1.396
 L1Z  NBI  CBG  single    1.401  0.020  1.401
 L1Z  NBI  CBJ  single    1.357  0.020  1.357
 L1Z  CBG  CBF  aromatic  1.400  0.020  1.400
 L1Z  NBB  CBC  single    1.377  0.020  1.377
 L1Z  CBC  CBE  aromatic  1.380  0.020  1.380
 L1Z  OBM  CBJ  double    1.219  0.020  1.219
 L1Z  CBJ  CBK  single    1.515  0.020  1.515
 L1Z  CBF  CBE  aromatic  1.388  0.020  1.388
 L1Z  CBK  CBL  single    1.518  0.020  1.518
 L1Z  CAI  H1   single    0.930  0.020  1.080
 L1Z  CAJ  H2   single    0.930  0.020  1.080
 L1Z  CAK  H3   single    0.930  0.020  1.080
 L1Z  CAL  H4   single    0.930  0.020  1.080
 L1Z  CAM  H5   single    0.930  0.020  1.080
 L1Z  CAN  H6   single    0.930  0.020  1.080
 L1Z  CAO  H7   single    0.930  0.020  1.080
 L1Z  CAQ  H8   single    0.930  0.020  1.080
 L1Z  CAR  H9   single    0.930  0.020  1.080
 L1Z  CAS  H10  single    0.970  0.020  1.090
 L1Z  CAS  H11  single    0.970  0.020  1.090
 L1Z  CAU  H12  single    0.970  0.020  1.090
 L1Z  CAU  H13  single    0.970  0.020  1.090
 L1Z  CAV  H14  single    0.970  0.020  1.090
 L1Z  CAV  H15  single    0.970  0.020  1.090
 L1Z  CAW  H16  single    0.970  0.020  1.090
 L1Z  CAX  H17  single    0.970  0.020  1.090
 L1Z  CAX  H18  single    0.970  0.020  1.090
 L1Z  CAY  H19  single    0.970  0.020  1.090
 L1Z  CAY  H20  single    0.970  0.020  1.090
 L1Z  CBE  H21  single    0.930  0.020  1.080
 L1Z  CBF  H22  single    0.930  0.020  1.080
 L1Z  CBH  H23  single    0.930  0.020  1.080
 L1Z  CBK  H24  single    0.970  0.020  1.090
 L1Z  CBK  H25  single    0.970  0.020  1.090
 L1Z  CBL  H26  single    0.970  0.020  1.090
 L1Z  CBL  H27  single    0.970  0.020  1.090
 L1Z  CBL  H28  single    0.970  0.020  1.090
 L1Z  CBO  H29  single    0.970  0.020  1.090
 L1Z  CBO  H30  single    0.970  0.020  1.090
 L1Z  CBO  H31  single    0.970  0.020  1.090
 L1Z  NAF  H32  single    0.860  0.020  1.020
 L1Z  NBB  H34  single    0.860  0.020  1.020
 L1Z  NBI  H35  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
 L1Z  OBP  CAA  NAF  122.37  3.000
 L1Z  NAF  CAA  CAB  112.82  3.000
 L1Z  OBP  CAA  CAB  124.80  3.000
 L1Z  NAC  CAB  CBO  120.51  3.000
 L1Z  NAC  CAB  CAA  122.08  3.000
 L1Z  CBO  CAB  CAA  117.41  3.000
 L1Z  NAC  CAD  CAG  115.77  3.000
 L1Z  CAG  CAD  CAE  124.16  3.000
 L1Z  NAC  CAD  CAE  120.06  3.000
 L1Z  NAF  CAE  CAH  116.12  3.000
 L1Z  CAH  CAE  CAD  126.29  3.000
 L1Z  NAF  CAE  CAD  117.58  3.000
 L1Z  CAM  CAG  CAI  118.67  3.000
 L1Z  CAI  CAG  CAD  119.50  3.000
 L1Z  CAM  CAG  CAD  121.80  3.000
 L1Z  CAR  CAH  CAN  119.03  3.000
 L1Z  CAN  CAH  CAE  120.33  3.000
 L1Z  CAR  CAH  CAE  120.61  3.000
 L1Z  H1   CAI  CAJ  119.73  3.000
 L1Z  H1   CAI  CAG  119.59  3.000
 L1Z  CAJ  CAI  CAG  120.68  3.000
 L1Z  H2   CAJ  CAK  120.13  3.000
 L1Z  H2   CAJ  CAI  119.67  3.000
 L1Z  CAK  CAJ  CAI  120.20  3.000
 L1Z  H3   CAK  CAL  120.18  3.000
 L1Z  H3   CAK  CAJ  120.31  3.000
 L1Z  CAL  CAK  CAJ  119.51  3.000
 L1Z  H4   CAL  CAM  119.60  3.000
 L1Z  H4   CAL  CAK  120.11  3.000
 L1Z  CAM  CAL  CAK  120.29  3.000
 L1Z  H5   CAM  CAL  119.35  3.000
 L1Z  H5   CAM  CAG  120.01  3.000
 L1Z  CAL  CAM  CAG  120.63  3.000
 L1Z  H6   CAN  CAO  119.37  3.000
 L1Z  H6   CAN  CAH  120.36  3.000
 L1Z  CAO  CAN  CAH  120.26  3.000
 L1Z  H7   CAO  CAP  119.76  3.000
 L1Z  H7   CAO  CAN  119.34  3.000
 L1Z  CAP  CAO  CAN  120.90  3.000
 L1Z  CAS  CAP  CAQ  120.72  3.000
 L1Z  CAS  CAP  CAO  120.68  3.000
 L1Z  CAQ  CAP  CAO  118.58  3.000
 L1Z  H8   CAQ  CAR  119.86  3.000
 L1Z  H8   CAQ  CAP  119.28  3.000
 L1Z  CAR  CAQ  CAP  120.85  3.000
 L1Z  H9   CAR  CAQ  119.72  3.000
 L1Z  H9   CAR  CAH  119.91  3.000
 L1Z  CAQ  CAR  CAH  120.36  3.000
 L1Z  H11  CAS  H10  106.00  3.000
 L1Z  H11  CAS  NAT  112.20  3.000
 L1Z  H10  CAS  NAT  108.04  3.000
 L1Z  H11  CAS  CAP  109.37  3.000
 L1Z  H10  CAS  CAP  108.18  3.000
 L1Z  NAT  CAS  CAP  112.75  3.000
 L1Z  H13  CAU  H12  106.70  3.000
 L1Z  H13  CAU  NAT  108.85  3.000
 L1Z  H12  CAU  NAT  111.44  3.000
 L1Z  H13  CAU  CAV  109.39  3.000
 L1Z  H12  CAU  CAV  109.28  3.000
 L1Z  NAT  CAU  CAV  111.06  3.000
 L1Z  H15  CAV  H14  107.83  3.000
 L1Z  H15  CAV  CAW  110.16  3.000
 L1Z  H14  CAV  CAW  110.14  3.000
 L1Z  H15  CAV  CAU  109.57  3.000
 L1Z  H14  CAV  CAU  109.47  3.000
 L1Z  CAW  CAV  CAU  109.64  3.000
 L1Z  H16  CAW  NAZ  105.38  3.000
 L1Z  H16  CAW  CAX  107.07  3.000
 L1Z  NAZ  CAW  CAX  113.23  3.000
 L1Z  H16  CAW  CAV  107.24  3.000
 L1Z  NAZ  CAW  CAV  113.16  3.000
 L1Z  CAX  CAW  CAV  110.28  3.000
 L1Z  H18  CAX  H17  107.84  3.000
 L1Z  H18  CAX  CAY  109.59  3.000
 L1Z  H17  CAX  CAY  109.48  3.000
 L1Z  H18  CAX  CAW  110.26  3.000
 L1Z  H17  CAX  CAW  110.35  3.000
 L1Z  CAY  CAX  CAW  109.29  3.000
 L1Z  H20  CAY  H19  106.60  3.000
 L1Z  H20  CAY  NAT  110.87  3.000
 L1Z  H19  CAY  NAT  109.20  3.000
 L1Z  H20  CAY  CAX  109.45  3.000
 L1Z  H19  CAY  CAX  109.38  3.000
 L1Z  NAT  CAY  CAX  111.22  3.000
 L1Z  OBN  CBA  NBB  126.86  3.000
 L1Z  NBB  CBA  NAZ  105.90  3.000
 L1Z  OBN  CBA  NAZ  127.25  3.000
 L1Z  NBB  CBC  CBE  132.75  3.000
 L1Z  CBE  CBC  CBD  120.71  3.000
 L1Z  NBB  CBC  CBD  106.53  3.000
 L1Z  NAZ  CBD  CBH  130.77  3.000
 L1Z  CBH  CBD  CBC  122.10  3.000
 L1Z  NAZ  CBD  CBC  107.12  3.000
 L1Z  H21  CBE  CBF  120.52  3.000
 L1Z  H21  CBE  CBC  121.68  3.000
 L1Z  CBF  CBE  CBC  117.80  3.000
 L1Z  H22  CBF  CBG  119.36  3.000
 L1Z  H22  CBF  CBE  118.89  3.000
 L1Z  CBG  CBF  CBE  121.75  3.000
 L1Z  NBI  CBG  CBH  123.38  3.000
 L1Z  NBI  CBG  CBF  116.35  3.000
 L1Z  CBH  CBG  CBF  120.27  3.000
 L1Z  H23  CBH  CBG  121.25  3.000
 L1Z  H23  CBH  CBD  121.38  3.000
 L1Z  CBG  CBH  CBD  117.36  3.000
 L1Z  OBM  CBJ  NBI  123.87  3.000
 L1Z  OBM  CBJ  CBK  122.63  3.000
 L1Z  NBI  CBJ  CBK  113.50  3.000
 L1Z  H25  CBK  H24  105.67  3.000
 L1Z  H25  CBK  CBL  110.41  3.000
 L1Z  H24  CBK  CBL  109.96  3.000
 L1Z  H25  CBK  CBJ  109.78  3.000
 L1Z  H24  CBK  CBJ  107.33  3.000
 L1Z  CBL  CBK  CBJ  113.36  3.000
 L1Z  H28  CBL  H27  107.72  3.000
 L1Z  H28  CBL  H26  107.99  3.000
 L1Z  H27  CBL  H26  107.81  3.000
 L1Z  H28  CBL  CBK  111.63  3.000
 L1Z  H27  CBL  CBK  109.82  3.000
 L1Z  H26  CBL  CBK  111.71  3.000
 L1Z  H31  CBO  H30  106.72  3.000
 L1Z  H31  CBO  H29  108.78  3.000
 L1Z  H30  CBO  H29  108.78  3.000
 L1Z  H31  CBO  CAB  111.00  3.000
 L1Z  H30  CBO  CAB  111.08  3.000
 L1Z  H29  CBO  CAB  110.37  3.000
 L1Z  CAD  NAC  CAB  121.95  3.000
 L1Z  H32  NAF  CAE  118.09  3.000
 L1Z  H32  NAF  CAA  116.49  3.000
 L1Z  CAE  NAF  CAA  125.37  3.000
 L1Z  CAY  NAT  CAU  111.04  3.000
 L1Z  CAY  NAT  CAS  111.63  3.000
 L1Z  CAU  NAT  CAS  111.63  3.000
 L1Z  CBD  NAZ  CBA  109.73  3.000
 L1Z  CBD  NAZ  CAW  125.14  3.000
 L1Z  CBA  NAZ  CAW  125.13  3.000
 L1Z  H34  NBB  CBC  126.21  3.000
 L1Z  H34  NBB  CBA  123.07  3.000
 L1Z  CBC  NBB  CBA  110.72  3.000
 L1Z  H35  NBI  CBJ  115.77  3.000
 L1Z  H35  NBI  CBG  114.46  3.000
 L1Z  CBJ  NBI  CBG  129.77  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
 L1Z  CONST_01  CAK  CAL  CAM  CAG     0.00   0.0  0
 L1Z  CONST_02  CAK  CAJ  CAI  CAG     0.00   0.0  0
 L1Z  CONST_03  CAP  CAQ  CAR  CAH     0.00   0.0  0
 L1Z  CONST_04  CAP  CAO  CAN  CAH     0.00   0.0  0
 L1Z  CONST_05  CAL  CAM  CAG  CAI     0.00   0.0  0
 L1Z  CONST_06  CAL  CAK  CAJ  CAI     0.00   0.0  0
 L1Z  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 L1Z  CONST_08  CAM  CAG  CAI  CAJ     0.00   0.0  0
 L1Z  CONST_09  CAQ  CAR  CAH  CAN     0.00   0.0  0
 L1Z  CONST_10  CAQ  CAP  CAO  CAN     0.00   0.0  0
 L1Z  CONST_11  CAR  CAH  CAN  CAO     0.00   0.0  0
 L1Z  CONST_12  CAR  CAQ  CAP  CAO     0.00   0.0  0
 L1Z  CONST_13  CBG  CBH  CBD  CBC     0.00   0.0  0
 L1Z  CONST_14  CBG  CBF  CBE  CBC     0.00   0.0  0
 L1Z  CONST_15  CBF  CBG  CBH  CBD     0.00   0.0  0
 L1Z  CONST_16  CBF  CBE  CBC  CBD     0.00   0.0  0
 L1Z  CONST_17  CBH  CBD  CBC  CBE     0.00   0.0  0
 L1Z  CONST_18  CBH  CBG  CBF  CBE     0.00   0.0  0
 L1Z  CONST_19  CAL  CAM  CAG  CAD   180.00   0.0  0
 L1Z  CONST_20  CAJ  CAI  CAG  CAD   180.00   0.0  0
 L1Z  CONST_21  CAQ  CAR  CAH  CAE   180.00   0.0  0
 L1Z  CONST_22  CAO  CAN  CAH  CAE   180.00   0.0  0
 L1Z  CONST_23  CAE  NAF  CAA  CAB     0.00   0.0  0
 L1Z  CONST_24  NBB  CBA  NAZ  CAW   180.00   0.0  0
 L1Z  CONST_25  CBC  CBD  NAZ  CAW   180.00   0.0  0
 L1Z  CONST_26  CBC  CBD  NAZ  CBA     0.00   0.0  0
 L1Z  CONST_27  CBD  CBC  NBB  CBA     0.00   0.0  0
 L1Z  CONST_28  NAZ  CBA  NBB  CBC     0.00   0.0  0
 L1Z  CONST_29  NBB  CBA  NAZ  CBD     0.00   0.0  0
 L1Z  CONST_30  NBB  CBC  CBD  NAZ     0.00   0.0  0
 L1Z  CONST_31  CAS  CAP  CAO  CAN   180.00   0.0  0
 L1Z  CONST_32  CAS  CAP  CAQ  CAR   180.00   0.0  0
 L1Z  CONST_33  NBI  CBG  CBH  CBD   180.00   0.0  0
 L1Z  CONST_34  NBI  CBG  CBF  CBE   180.00   0.0  0
 L1Z  CONST_35  OBP  CAA  NAF  CAE   180.00   0.0  0
 L1Z  CONST_36  OBN  CBA  NAZ  CAW     0.00   0.0  0
 L1Z  CONST_37  OBN  CBA  NBB  CBC   180.00   0.0  0
 L1Z  CONST_38  OBN  CBA  NAZ  CBD   180.00   0.0  0
 L1Z  CONST_39  H5   CAM  CAG  CAD     0.00   0.0  0
 L1Z  CONST_40  H1   CAI  CAG  CAD     0.00   0.0  0
 L1Z  CONST_41  H9   CAR  CAH  CAE     0.00   0.0  0
 L1Z  CONST_42  H6   CAN  CAH  CAE     0.00   0.0  0
 L1Z  CONST_43  H4   CAL  CAM  CAG   180.00   0.0  0
 L1Z  CONST_44  H2   CAJ  CAI  CAG   180.00   0.0  0
 L1Z  CONST_45  H8   CAQ  CAR  CAH   180.00   0.0  0
 L1Z  CONST_46  H7   CAO  CAN  CAH   180.00   0.0  0
 L1Z  CONST_47  H3   CAK  CAJ  CAI   180.00   0.0  0
 L1Z  CONST_48  H23  CBH  CBD  CBC   180.00   0.0  0
 L1Z  CONST_49  H22  CBF  CBE  CBC   180.00   0.0  0
 L1Z  CONST_50  H21  CBE  CBC  CBD   180.00   0.0  0
 L1Z  CONST_51  H32  NAF  CAA  CAB   180.00   0.0  0
 L1Z  CONST_52  H34  NBB  CBC  CBD   180.00   0.0  0
 L1Z  CONST_53  CBJ  NBI  CBG  CBF   180.00   0.0  0
 L1Z  CONST_54  CBJ  NBI  CBG  CBH     0.00   0.0  0
 L1Z  CONST_55  H35  NBI  CBG  CBF     0.00   0.0  0
 L1Z  CONST_56  OBM  CBJ  NBI  CBG     0.00   0.0  0
 L1Z  CONST_57  CBK  CBJ  NBI  CBG   180.00   0.0  0
 L1Z  Var_01    CAR  CAH  CAE  CAD   -51.72  30.0  2
 L1Z  Var_02    CAM  CAG  CAD  CAE   -43.56  30.0  2
 L1Z  Var_03    CAX  CAY  NAT  CAU   -60.44  30.0  1
 L1Z  Var_04    CAY  NAT  CAU  CAV    60.02  30.0  1
 L1Z  Var_05    NAT  CAU  CAV  CAW   -57.17  30.0  1
 L1Z  Var_06    NAT  CAY  CAX  CAW    57.67  30.0  1
 L1Z  Var_07    NAT  CAS  CAP  CAO   141.79  30.0  2
 L1Z  Var_08    CAU  NAT  CAS  CAP   165.00  30.0  3
 L1Z  Var_09    H29  CBO  CAB  CAA  -179.69  30.0  3
 L1Z  Var_10    NBI  CBJ  CBK  CBL   162.15  30.0  1
 L1Z  Var_11    H26  CBL  CBK  CBJ    60.09  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
 L1Z  chir_01  CAW  CAV  CAX  NAZ  negativ

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
 L1Z  plan-1  CAA  0.020
 L1Z  plan-1  CAB  0.020
 L1Z  plan-1  CAD  0.020
 L1Z  plan-1  CAE  0.020
 L1Z  plan-1  CAG  0.020
 L1Z  plan-1  CAH  0.020
 L1Z  plan-1  CBO  0.020
 L1Z  plan-1  NAC  0.020
 L1Z  plan-1  NAF  0.020
 L1Z  plan-1  OBP  0.020
 L1Z  plan-1  H32  0.020
 L1Z  plan-2  CAD  0.020
 L1Z  plan-2  CAG  0.020
 L1Z  plan-2  CAI  0.020
 L1Z  plan-2  CAJ  0.020
 L1Z  plan-2  CAK  0.020
 L1Z  plan-2  CAL  0.020
 L1Z  plan-2  CAM  0.020
 L1Z  plan-2  H1   0.020
 L1Z  plan-2  H2   0.020
 L1Z  plan-2  H3   0.020
 L1Z  plan-2  H4   0.020
 L1Z  plan-2  H5   0.020
 L1Z  plan-3  CAE  0.020
 L1Z  plan-3  CAH  0.020
 L1Z  plan-3  CAN  0.020
 L1Z  plan-3  CAO  0.020
 L1Z  plan-3  CAP  0.020
 L1Z  plan-3  CAQ  0.020
 L1Z  plan-3  CAR  0.020
 L1Z  plan-3  CAS  0.020
 L1Z  plan-3  H6   0.020
 L1Z  plan-3  H7   0.020
 L1Z  plan-3  H8   0.020
 L1Z  plan-3  H9   0.020
 L1Z  plan-4  CAW  0.020
 L1Z  plan-4  CBA  0.020
 L1Z  plan-4  CBC  0.020
 L1Z  plan-4  CBD  0.020
 L1Z  plan-4  CBE  0.020
 L1Z  plan-4  CBF  0.020
 L1Z  plan-4  CBG  0.020
 L1Z  plan-4  CBH  0.020
 L1Z  plan-4  NAZ  0.020
 L1Z  plan-4  NBB  0.020
 L1Z  plan-4  OBN  0.020
 L1Z  plan-4  H21  0.020
 L1Z  plan-4  H22  0.020
 L1Z  plan-4  H23  0.020
 L1Z  plan-4  H34  0.020
 L1Z  plan-4  NBI  0.020
 L1Z  plan-5  CBG  0.020
 L1Z  plan-5  CBJ  0.020
 L1Z  plan-5  CBK  0.020
 L1Z  plan-5  OBM  0.020
 L1Z  plan-5  H35  0.020
 L1Z  plan-5  NBI  0.020

