# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:08:52 2022
#   Inital geometry file: a 222 line input string
#   Ligand name: ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-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(NC(=O)C(=N5)Cc6ccc(O)cc6)c7ccccc7)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
 L1W  L1W  ~{N}-[3-[1-[[4-[5-[(4-hydroxyphenyl)methyl]-6-oxidanylidene-2-phenyl-1~{H}-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide  ligand  87  49  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L1W
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
 L1W  CAA  C  CR6   0   0.088  -6.0263   0.6395   1.2839
 L1W  CAB  C  CR6   0   0.510  -7.0822  -0.2990   1.6590
 L1W  CAD  C  CR6   0   0.361  -5.7208  -1.9714   0.5411
 L1W  CAE  C  CR6   0   0.114  -4.7478  -1.0377   0.3122
 L1W  CAG  C  CR6   0  -0.024  -5.7125  -3.3781   0.1033
 L1W  CAH  C  CR6   0   0.012  -3.4434  -1.3080  -0.3225
 L1W  CAI  C  CR16  0  -0.280  -5.9241  -4.4008   1.0258
 L1W  CAJ  C  CR16  0  -0.242  -5.9373  -5.7242   0.6088
 L1W  CAK  C  CR16  0  -0.253  -5.7490  -6.0339  -0.7310
 L1W  CAL  C  CR16  0  -0.238  -5.5500  -5.0153  -1.6555
 L1W  CAM  C  CR16  0  -0.257  -5.5318  -3.6931  -1.2423
 L1W  CAN  C  CR16  0  -0.278  -2.8528  -0.3169  -1.1124
 L1W  CAO  C  CR16  0  -0.269  -1.6188  -0.5214  -1.7033
 L1W  CAP  C  CR6   0   0.080  -0.9276  -1.7180  -1.5228
 L1W  CAQ  C  CR16  0  -0.296  -1.5027  -2.6935  -0.7184
 L1W  CAR  C  CR16  0  -0.288  -2.7402  -2.4941  -0.1226
 L1W  CAS  C  CH2   0  -0.328   0.4097  -1.9307  -2.1811
 L1W  CAU  C  CH2   0  -0.281   1.7242  -0.8216  -0.5036
 L1W  CAV  C  CH2   0  -0.431   2.5500   0.4156  -0.1917
 L1W  CAW  C  CH1   0  -0.097   3.7629   0.4743  -1.1125
 L1W  CAX  C  CH2   0  -0.433   3.3388   0.3779  -2.5737
 L1W  CAY  C  CH2   0  -0.287   2.4834  -0.8650  -2.7751
 L1W  CBA  C  CR5   0   0.660   4.2820   2.9357  -1.0295
 L1W  CBC  C  CR56  0   0.298   6.3542   2.8422  -0.1320
 L1W  CBD  C  CR56  0   0.369   5.8847   1.5354  -0.2714
 L1W  CBE  C  CR16  0  -0.294   7.5999   3.0887   0.4071
 L1W  CBF  C  CR16  0  -0.380   8.3601   1.9981   0.8077
 L1W  CBG  C  CR6   0   0.377   7.8914   0.6856   0.6768
 L1W  CBH  C  CR16  0  -0.422   6.6302   0.4397   0.1244
 L1W  CBJ  C  C     0   0.550   8.5896  -1.6762   1.0928
 L1W  CBK  C  CH2   0  -0.584   9.7699  -2.4352   1.6648
 L1W  CBL  C  CH3   0  -0.659   9.4450  -3.8771   2.0122
 L1W  CBP  C  CH2   0  -0.598  -6.2402   2.0863   1.6278
 L1W  CBQ  C  CR6   0   0.138  -5.1367   2.9798   1.1456
 L1W  CBR  C  CR16  0  -0.297  -4.1050   3.3728   1.9904
 L1W  CBS  C  CR16  0  -0.326  -3.0657   4.1746   1.5434
 L1W  CBT  C  CR6   0   0.337  -3.0386   4.5985   0.2181
 L1W  CBU  C  CR16  0  -0.372  -4.0645   4.2144  -0.6418
 L1W  CBV  C  CR16  0  -0.272  -5.0956   3.4144  -0.1743
 L1W  NAC  N  NR16  0  -0.679  -6.8356  -1.5692   1.2164
 L1W  NAF  N  N     0  -0.350  -4.9608   0.2590   0.6728
 L1W  NAT  N  NT    0  -0.411   1.3284  -0.8477  -1.8985
 L1W  NAZ  N  NR5   0  -0.611   4.6240   1.6128  -0.8342
 L1W  NBB  N  NR15  0  -0.751   5.3598   3.6680  -0.6071
 L1W  OBM  O  O     0  -0.475   7.6134  -2.2346   0.6226
 L1W  OBN  O  O     0  -0.506   3.2365   3.3694  -1.4825
 L1W  OBO  O  O     0  -0.477  -8.0960  -0.0070   2.2787
 L1W  OBW  O  OH1   0  -0.637  -2.0091   5.3783  -0.1772
 L1W  H2   H  HCR6  0   0.269  -6.0577  -4.1690   2.0756
 L1W  H3   H  HCR6  0   0.265  -6.0909  -6.5126   1.3336
 L1W  H4   H  HCR6  0   0.264  -5.7597  -7.0664  -1.0549
 L1W  H5   H  HCR6  0   0.264  -5.4136  -5.2505  -2.7028
 L1W  H6   H  HCR6  0   0.262  -5.3840  -2.9019  -1.9656
 L1W  H7   H  HCR6  0   0.252  -3.3660   0.6257  -1.2554
 L1W  H8   H  HCR6  0   0.242  -1.1764   0.2620  -2.3062
 L1W  H9   H  HCR6  0   0.247  -0.9717  -3.6206  -0.5363
 L1W  H10  H  HCR6  0   0.252  -3.1407  -3.2655   0.5214
 L1W  H11  H  HCH2  0   0.211   0.8127  -2.9132  -1.8820
 L1W  H12  H  HCH2  0   0.250   0.2685  -1.9759  -3.2652
 L1W  H13  H  HCH2  0   0.192   2.2965  -1.7271  -0.2303
 L1W  H14  H  HCH2  0   0.247   0.8299  -0.8211   0.1221
 L1W  H15  H  HCH2  0   0.235   1.9315   1.3056  -0.3214
 L1W  H16  H  HCH2  0   0.242   2.8737   0.3852   0.8510
 L1W  H17  H  HCH1  0   0.258   4.3754  -0.4073  -0.9050
 L1W  H18  H  HCH2  0   0.238   2.7700   1.2599  -2.8690
 L1W  H19  H  HCH2  0   0.242   4.2210   0.3230  -3.2154
 L1W  H20  H  HCH2  0   0.243   2.1366  -0.9005  -3.8104
 L1W  H21  H  HCH2  0   0.191   3.1044  -1.7655  -2.6196
 L1W  H22  H  HCR6  0   0.272   7.9795   4.0949   0.5223
 L1W  H23  H  HCR6  0   0.269   9.3393   2.1749   1.2359
 L1W  H24  H  HCR6  0   0.296   6.2551  -0.5640   0.0148
 L1W  H25  H  HCH2  0   0.277  10.5742  -2.4002   0.9228
 L1W  H26  H  HCH2  0   0.261  10.1526  -1.9089   2.5426
 L1W  H27  H  HCH3  0   0.230   8.6786  -3.9417   2.7843
 L1W  H28  H  HCH3  0   0.230   9.0950  -4.4319   1.1433
 L1W  H29  H  HCH3  0   0.236  10.3361  -4.3786   2.3876
 L1W  H30  H  HCH2  0   0.275  -7.2007   2.3991   1.2051
 L1W  H31  H  HCH2  0   0.276  -6.3622   2.1747   2.7120
 L1W  H32  H  HCR6  0   0.246  -4.1088   3.0510   3.0255
 L1W  H33  H  HCR6  0   0.257  -2.2764   4.4751   2.2215
 L1W  H34  H  HCR6  0   0.265  -4.0616   4.5389  -1.6765
 L1W  H35  H  HCR6  0   0.246  -5.8837   3.1260  -0.8600
 L1W  H37  H  HNR5  0   0.417   5.3840   4.6746  -0.6336
 L1W  H38  H  HNH1  0   0.414   9.5986   0.0018   1.5541
 L1W  H39  H  HOH1  0   0.472  -2.1082   5.6175  -1.1052
 L1W  H1   H  HNR6  0   0.427  -7.5664  -2.2526   1.3775
 L1W  NBI  N  NH1   0  -0.747   8.7413  -0.3279   1.1374

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
 L1W  CBL  CBK  single    1.518  0.020  1.518
 L1W  CBF  CBE  aromatic  1.388  0.020  1.388
 L1W  CBF  CBG  aromatic  1.400  0.020  1.400
 L1W  CBE  CBC  aromatic  1.380  0.020  1.380
 L1W  CBK  CBJ  single    1.515  0.020  1.515
 L1W  NBI  CBJ  single    1.358  0.020  1.358
 L1W  NBI  CBG  single    1.401  0.020  1.401
 L1W  CBJ  OBM  double    1.219  0.020  1.219
 L1W  CBG  CBH  aromatic  1.399  0.020  1.399
 L1W  CBC  NBB  single    1.377  0.020  1.377
 L1W  CBC  CBD  aromatic  1.396  0.020  1.396
 L1W  NBB  CBA  single    1.370  0.020  1.370
 L1W  CBH  CBD  aromatic  1.383  0.020  1.383
 L1W  CBD  NAZ  single    1.383  0.020  1.383
 L1W  CBA  NAZ  single    1.380  0.020  1.380
 L1W  CBA  OBN  double    1.219  0.020  1.219
 L1W  NAZ  CAW  single    1.454  0.020  1.454
 L1W  CAX  CAW  single    1.525  0.020  1.525
 L1W  CAX  CAY  single    1.522  0.020  1.522
 L1W  CAW  CAV  single    1.524  0.020  1.524
 L1W  CAY  NAT  single    1.450  0.020  1.450
 L1W  CAV  CAU  single    1.520  0.020  1.520
 L1W  NAT  CAU  single    1.450  0.020  1.450
 L1W  NAT  CAS  single    1.448  0.020  1.448
 L1W  CAS  CAP  single    1.506  0.020  1.506
 L1W  CAQ  CAP  aromatic  1.389  0.020  1.389
 L1W  CAQ  CAR  aromatic  1.388  0.020  1.388
 L1W  CAP  CAO  aromatic  1.394  0.020  1.394
 L1W  CAR  CAH  aromatic  1.393  0.020  1.393
 L1W  CAO  CAN  aromatic  1.383  0.020  1.383
 L1W  CBS  CBR  aromatic  1.387  0.020  1.387
 L1W  CBS  CBT  aromatic  1.392  0.020  1.392
 L1W  OBW  CBT  single    1.351  0.020  1.351
 L1W  CAH  CAN  aromatic  1.398  0.020  1.398
 L1W  CAH  CAE  single    1.476  0.020  1.476
 L1W  CBR  CBQ  aromatic  1.390  0.020  1.390
 L1W  CBT  CBU  aromatic  1.393  0.020  1.393
 L1W  CAM  CAL  aromatic  1.385  0.020  1.385
 L1W  CAM  CAG  aromatic  1.394  0.020  1.394
 L1W  CAL  CAK  aromatic  1.390  0.020  1.390
 L1W  CAE  NAF  single    1.363  0.020  1.363
 L1W  CAE  CAD  double    1.368  0.020  1.368
 L1W  NAF  CAA  double    1.286  0.020  1.286
 L1W  CBQ  CBV  aromatic  1.390  0.020  1.390
 L1W  CBQ  CBP  single    1.500  0.020  1.500
 L1W  CBU  CBV  aromatic  1.386  0.020  1.386
 L1W  CAD  CAG  single    1.473  0.020  1.473
 L1W  CAD  NAC  single    1.364  0.020  1.364
 L1W  CAG  CAI  aromatic  1.393  0.020  1.393
 L1W  CAK  CAJ  aromatic  1.388  0.020  1.388
 L1W  CAA  CBP  single    1.502  0.020  1.502
 L1W  CAA  CAB  single    1.462  0.020  1.462
 L1W  NAC  CAB  single    1.368  0.020  1.368
 L1W  CAB  OBO  double    1.224  0.020  1.224
 L1W  CAI  CAJ  aromatic  1.388  0.020  1.388
 L1W  CAI  H2   single    0.930  0.020  1.080
 L1W  CAJ  H3   single    0.930  0.020  1.080
 L1W  CAK  H4   single    0.930  0.020  1.080
 L1W  CAL  H5   single    0.930  0.020  1.080
 L1W  CAM  H6   single    0.930  0.020  1.080
 L1W  CAN  H7   single    0.930  0.020  1.080
 L1W  CAO  H8   single    0.930  0.020  1.080
 L1W  CAQ  H9   single    0.930  0.020  1.080
 L1W  CAR  H10  single    0.930  0.020  1.080
 L1W  CAS  H11  single    0.970  0.020  1.090
 L1W  CAS  H12  single    0.970  0.020  1.090
 L1W  CAU  H13  single    0.970  0.020  1.090
 L1W  CAU  H14  single    0.970  0.020  1.090
 L1W  CAV  H15  single    0.970  0.020  1.090
 L1W  CAV  H16  single    0.970  0.020  1.090
 L1W  CAW  H17  single    0.970  0.020  1.090
 L1W  CAX  H18  single    0.970  0.020  1.090
 L1W  CAX  H19  single    0.970  0.020  1.090
 L1W  CAY  H20  single    0.970  0.020  1.090
 L1W  CAY  H21  single    0.970  0.020  1.090
 L1W  CBE  H22  single    0.930  0.020  1.080
 L1W  CBF  H23  single    0.930  0.020  1.080
 L1W  CBH  H24  single    0.930  0.020  1.080
 L1W  CBK  H25  single    0.970  0.020  1.090
 L1W  CBK  H26  single    0.970  0.020  1.090
 L1W  CBL  H27  single    0.970  0.020  1.090
 L1W  CBL  H28  single    0.970  0.020  1.090
 L1W  CBL  H29  single    0.970  0.020  1.090
 L1W  CBP  H30  single    0.970  0.020  1.090
 L1W  CBP  H31  single    0.970  0.020  1.090
 L1W  CBR  H32  single    0.930  0.020  1.080
 L1W  CBS  H33  single    0.930  0.020  1.080
 L1W  CBU  H34  single    0.930  0.020  1.080
 L1W  CBV  H35  single    0.930  0.020  1.080
 L1W  NBB  H37  single    0.860  0.020  1.020
 L1W  NBI  H38  single    0.860  0.020  1.020
 L1W  OBW  H39  single    0.850  0.020  0.980
 L1W  NAC  H1   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
 L1W  NAF  CAA  CBP  120.77  3.000
 L1W  CBP  CAA  CAB  117.17  3.000
 L1W  NAF  CAA  CAB  122.05  3.000
 L1W  OBO  CAB  NAC  122.34  3.000
 L1W  OBO  CAB  CAA  125.13  3.000
 L1W  NAC  CAB  CAA  112.52  3.000
 L1W  NAC  CAD  CAG  115.67  3.000
 L1W  NAC  CAD  CAE  117.58  3.000
 L1W  CAG  CAD  CAE  126.73  3.000
 L1W  NAF  CAE  CAH  115.23  3.000
 L1W  NAF  CAE  CAD  119.62  3.000
 L1W  CAH  CAE  CAD  125.15  3.000
 L1W  CAM  CAG  CAI  119.54  3.000
 L1W  CAI  CAG  CAD  120.21  3.000
 L1W  CAM  CAG  CAD  120.23  3.000
 L1W  CAR  CAH  CAN  118.12  3.000
 L1W  CAN  CAH  CAE  119.11  3.000
 L1W  CAR  CAH  CAE  122.71  3.000
 L1W  H2   CAI  CAJ  119.61  3.000
 L1W  H2   CAI  CAG  120.22  3.000
 L1W  CAJ  CAI  CAG  120.16  3.000
 L1W  H3   CAJ  CAK  120.22  3.000
 L1W  H3   CAJ  CAI  119.67  3.000
 L1W  CAK  CAJ  CAI  120.10  3.000
 L1W  H4   CAK  CAL  120.10  3.000
 L1W  H4   CAK  CAJ  120.03  3.000
 L1W  CAL  CAK  CAJ  119.87  3.000
 L1W  H5   CAL  CAM  119.64  3.000
 L1W  H5   CAL  CAK  120.17  3.000
 L1W  CAM  CAL  CAK  120.19  3.000
 L1W  H6   CAM  CAL  120.02  3.000
 L1W  H6   CAM  CAG  119.85  3.000
 L1W  CAL  CAM  CAG  120.13  3.000
 L1W  H7   CAN  CAO  119.67  3.000
 L1W  H7   CAN  CAH  119.44  3.000
 L1W  CAO  CAN  CAH  120.88  3.000
 L1W  H8   CAO  CAP  119.38  3.000
 L1W  H8   CAO  CAN  119.69  3.000
 L1W  CAP  CAO  CAN  120.93  3.000
 L1W  CAS  CAP  CAQ  121.45  3.000
 L1W  CAQ  CAP  CAO  118.21  3.000
 L1W  CAS  CAP  CAO  120.34  3.000
 L1W  H9   CAQ  CAR  119.18  3.000
 L1W  H9   CAQ  CAP  119.68  3.000
 L1W  CAR  CAQ  CAP  121.13  3.000
 L1W  H10  CAR  CAQ  118.90  3.000
 L1W  H10  CAR  CAH  120.38  3.000
 L1W  CAQ  CAR  CAH  120.71  3.000
 L1W  H12  CAS  H11  106.20  3.000
 L1W  H12  CAS  NAT  107.83  3.000
 L1W  H11  CAS  NAT  112.42  3.000
 L1W  H12  CAS  CAP  108.93  3.000
 L1W  H11  CAS  CAP  109.37  3.000
 L1W  NAT  CAS  CAP  111.87  3.000
 L1W  H14  CAU  H13  106.43  3.000
 L1W  H14  CAU  NAT  109.13  3.000
 L1W  H13  CAU  NAT  111.37  3.000
 L1W  H14  CAU  CAV  109.10  3.000
 L1W  H13  CAU  CAV  109.56  3.000
 L1W  NAT  CAU  CAV  111.12  3.000
 L1W  H16  CAV  H15  107.70  3.000
 L1W  H16  CAV  CAW  110.00  3.000
 L1W  H15  CAV  CAW  110.35  3.000
 L1W  H16  CAV  CAU  109.53  3.000
 L1W  H15  CAV  CAU  109.36  3.000
 L1W  CAW  CAV  CAU  109.86  3.000
 L1W  H17  CAW  NAZ  105.26  3.000
 L1W  H17  CAW  CAX  106.66  3.000
 L1W  NAZ  CAW  CAX  113.43  3.000
 L1W  H17  CAW  CAV  107.47  3.000
 L1W  CAX  CAW  CAV  110.81  3.000
 L1W  NAZ  CAW  CAV  112.69  3.000
 L1W  H19  CAX  H18  107.63  3.000
 L1W  H19  CAX  CAY  109.58  3.000
 L1W  H18  CAX  CAY  109.36  3.000
 L1W  H19  CAX  CAW  109.98  3.000
 L1W  H18  CAX  CAW  110.71  3.000
 L1W  CAY  CAX  CAW  109.56  3.000
 L1W  H21  CAY  H20  106.58  3.000
 L1W  H21  CAY  NAT  111.86  3.000
 L1W  H20  CAY  NAT  108.69  3.000
 L1W  H21  CAY  CAX  109.34  3.000
 L1W  H20  CAY  CAX  109.29  3.000
 L1W  NAT  CAY  CAX  110.96  3.000
 L1W  OBN  CBA  NBB  126.81  3.000
 L1W  OBN  CBA  NAZ  127.30  3.000
 L1W  NBB  CBA  NAZ  105.89  3.000
 L1W  NBB  CBC  CBE  132.82  3.000
 L1W  NBB  CBC  CBD  106.51  3.000
 L1W  CBE  CBC  CBD  120.67  3.000
 L1W  NAZ  CBD  CBH  130.71  3.000
 L1W  NAZ  CBD  CBC  107.15  3.000
 L1W  CBH  CBD  CBC  122.13  3.000
 L1W  H22  CBE  CBF  120.52  3.000
 L1W  H22  CBE  CBC  121.66  3.000
 L1W  CBF  CBE  CBC  117.83  3.000
 L1W  H23  CBF  CBG  119.51  3.000
 L1W  H23  CBF  CBE  118.74  3.000
 L1W  CBG  CBF  CBE  121.75  3.000
 L1W  NBI  CBG  CBH  123.36  3.000
 L1W  CBH  CBG  CBF  120.24  3.000
 L1W  NBI  CBG  CBF  116.39  3.000
 L1W  H24  CBH  CBG  121.20  3.000
 L1W  H24  CBH  CBD  121.42  3.000
 L1W  CBG  CBH  CBD  117.38  3.000
 L1W  OBM  CBJ  NBI  123.86  3.000
 L1W  OBM  CBJ  CBK  122.68  3.000
 L1W  NBI  CBJ  CBK  113.45  3.000
 L1W  H26  CBK  H25  105.77  3.000
 L1W  H26  CBK  CBL  110.40  3.000
 L1W  H25  CBK  CBL  110.04  3.000
 L1W  H26  CBK  CBJ  109.56  3.000
 L1W  H25  CBK  CBJ  107.48  3.000
 L1W  CBL  CBK  CBJ  113.29  3.000
 L1W  H29  CBL  H28  107.66  3.000
 L1W  H29  CBL  H27  107.69  3.000
 L1W  H28  CBL  H27  108.00  3.000
 L1W  H29  CBL  CBK  109.94  3.000
 L1W  H28  CBL  CBK  111.72  3.000
 L1W  H27  CBL  CBK  111.65  3.000
 L1W  H31  CBP  H30  105.16  3.000
 L1W  H31  CBP  CBQ  110.63  3.000
 L1W  H30  CBP  CBQ  110.56  3.000
 L1W  H31  CBP  CAA  108.68  3.000
 L1W  H30  CBP  CAA  108.16  3.000
 L1W  CBQ  CBP  CAA  113.29  3.000
 L1W  CBV  CBQ  CBR  117.82  3.000
 L1W  CBV  CBQ  CBP  120.89  3.000
 L1W  CBR  CBQ  CBP  121.28  3.000
 L1W  H32  CBR  CBS  118.82  3.000
 L1W  H32  CBR  CBQ  119.59  3.000
 L1W  CBS  CBR  CBQ  121.58  3.000
 L1W  H33  CBS  CBT  119.83  3.000
 L1W  H33  CBS  CBR  120.32  3.000
 L1W  CBT  CBS  CBR  119.85  3.000
 L1W  OBW  CBT  CBU  122.69  3.000
 L1W  CBU  CBT  CBS  119.32  3.000
 L1W  OBW  CBT  CBS  118.00  3.000
 L1W  H34  CBU  CBV  119.76  3.000
 L1W  H34  CBU  CBT  120.31  3.000
 L1W  CBV  CBU  CBT  119.93  3.000
 L1W  H35  CBV  CBU  118.76  3.000
 L1W  H35  CBV  CBQ  119.73  3.000
 L1W  CBU  CBV  CBQ  121.50  3.000
 L1W  H1   NAC  CAD  117.98  3.000
 L1W  H1   NAC  CAB  116.42  3.000
 L1W  CAD  NAC  CAB  125.55  3.000
 L1W  CAE  NAF  CAA  122.46  3.000
 L1W  CAY  NAT  CAU  111.36  3.000
 L1W  CAU  NAT  CAS  111.98  3.000
 L1W  CAY  NAT  CAS  112.24  3.000
 L1W  CBD  NAZ  CBA  109.70  3.000
 L1W  CBA  NAZ  CAW  125.21  3.000
 L1W  CBD  NAZ  CAW  125.02  3.000
 L1W  H37  NBB  CBC  126.23  3.000
 L1W  H37  NBB  CBA  123.03  3.000
 L1W  CBC  NBB  CBA  110.73  3.000
 L1W  H39  OBW  CBT  110.29  3.000
 L1W  H38  NBI  CBJ  115.67  3.000
 L1W  H38  NBI  CBG  114.53  3.000
 L1W  CBJ  NBI  CBG  129.80  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
 L1W  CONST_01  CAK  CAL  CAM  CAG     0.00   0.0  0
 L1W  CONST_02  CAK  CAJ  CAI  CAG     0.00   0.0  0
 L1W  CONST_03  CAP  CAQ  CAR  CAH     0.00   0.0  0
 L1W  CONST_04  CAP  CAO  CAN  CAH     0.00   0.0  0
 L1W  CONST_05  CAL  CAM  CAG  CAI     0.00   0.0  0
 L1W  CONST_06  CAL  CAK  CAJ  CAI     0.00   0.0  0
 L1W  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 L1W  CONST_08  CAM  CAG  CAI  CAJ     0.00   0.0  0
 L1W  CONST_09  CAQ  CAP  CAO  CAN     0.00   0.0  0
 L1W  CONST_10  CAQ  CAR  CAH  CAN     0.00   0.0  0
 L1W  CONST_11  CAR  CAQ  CAP  CAO     0.00   0.0  0
 L1W  CONST_12  CAR  CAH  CAN  CAO     0.00   0.0  0
 L1W  CONST_13  CBG  CBF  CBE  CBC     0.00   0.0  0
 L1W  CONST_14  CBG  CBH  CBD  CBC     0.00   0.0  0
 L1W  CONST_15  CBF  CBE  CBC  CBD     0.00   0.0  0
 L1W  CONST_16  CBF  CBG  CBH  CBD     0.00   0.0  0
 L1W  CONST_17  CBH  CBG  CBF  CBE     0.00   0.0  0
 L1W  CONST_18  CBH  CBD  CBC  CBE     0.00   0.0  0
 L1W  CONST_19  CBT  CBS  CBR  CBQ     0.00   0.0  0
 L1W  CONST_20  CBT  CBU  CBV  CBQ     0.00   0.0  0
 L1W  CONST_21  CBU  CBT  CBS  CBR     0.00   0.0  0
 L1W  CONST_22  CBU  CBV  CBQ  CBR     0.00   0.0  0
 L1W  CONST_23  CBV  CBQ  CBR  CBS     0.00   0.0  0
 L1W  CONST_24  CBV  CBU  CBT  CBS     0.00   0.0  0
 L1W  CONST_25  CAL  CAM  CAG  CAD   180.00   0.0  0
 L1W  CONST_26  CAJ  CAI  CAG  CAD   180.00   0.0  0
 L1W  CONST_27  CAQ  CAR  CAH  CAE   180.00   0.0  0
 L1W  CONST_28  CAO  CAN  CAH  CAE   180.00   0.0  0
 L1W  CONST_29  CAD  NAC  CAB  CAA     0.00   0.0  0
 L1W  CONST_30  CBC  CBD  NAZ  CAW   180.00   0.0  0
 L1W  CONST_31  NBB  CBA  NAZ  CAW   180.00   0.0  0
 L1W  CONST_32  CBD  CBC  NBB  CBA     0.00   0.0  0
 L1W  CONST_33  CBC  CBD  NAZ  CBA     0.00   0.0  0
 L1W  CONST_34  NAZ  CBA  NBB  CBC     0.00   0.0  0
 L1W  CONST_35  NBB  CBA  NAZ  CBD     0.00   0.0  0
 L1W  CONST_36  NBB  CBC  CBD  NAZ     0.00   0.0  0
 L1W  CONST_37  CAS  CAP  CAO  CAN   180.00   0.0  0
 L1W  CONST_38  CAS  CAP  CAQ  CAR   180.00   0.0  0
 L1W  CONST_39  NBI  CBG  CBH  CBD   180.00   0.0  0
 L1W  CONST_40  NBI  CBG  CBF  CBE   180.00   0.0  0
 L1W  CONST_41  CBS  CBR  CBQ  CBP   180.00   0.0  0
 L1W  CONST_42  CBU  CBV  CBQ  CBP   180.00   0.0  0
 L1W  CONST_43  OBW  CBT  CBS  CBR   180.00   0.0  0
 L1W  CONST_44  OBW  CBT  CBU  CBV   180.00   0.0  0
 L1W  CONST_45  OBO  CAB  NAC  CAD   180.00   0.0  0
 L1W  CONST_46  OBN  CBA  NAZ  CAW     0.00   0.0  0
 L1W  CONST_47  OBN  CBA  NBB  CBC   180.00   0.0  0
 L1W  CONST_48  OBN  CBA  NAZ  CBD   180.00   0.0  0
 L1W  CONST_49  H6   CAM  CAG  CAD     0.00   0.0  0
 L1W  CONST_50  H2   CAI  CAG  CAD     0.00   0.0  0
 L1W  CONST_51  H10  CAR  CAH  CAE     0.00   0.0  0
 L1W  CONST_52  H7   CAN  CAH  CAE     0.00   0.0  0
 L1W  CONST_53  H5   CAL  CAM  CAG   180.00   0.0  0
 L1W  CONST_54  H3   CAJ  CAI  CAG   180.00   0.0  0
 L1W  CONST_55  H9   CAQ  CAR  CAH   180.00   0.0  0
 L1W  CONST_56  H8   CAO  CAN  CAH   180.00   0.0  0
 L1W  CONST_57  H4   CAK  CAJ  CAI   180.00   0.0  0
 L1W  CONST_58  H23  CBF  CBE  CBC   180.00   0.0  0
 L1W  CONST_59  H24  CBH  CBD  CBC   180.00   0.0  0
 L1W  CONST_60  H22  CBE  CBC  CBD   180.00   0.0  0
 L1W  CONST_61  H33  CBS  CBR  CBQ   180.00   0.0  0
 L1W  CONST_62  H34  CBU  CBV  CBQ   180.00   0.0  0
 L1W  CONST_63  H35  CBV  CBQ  CBR   180.00   0.0  0
 L1W  CONST_64  H32  CBR  CBS  CBT   180.00   0.0  0
 L1W  CONST_65  H1   NAC  CAB  CAA   180.00   0.0  0
 L1W  CONST_66  H37  NBB  CBC  CBD   180.00   0.0  0
 L1W  CONST_67  CBJ  NBI  CBG  CBF   180.00   0.0  0
 L1W  CONST_68  CBJ  NBI  CBG  CBH     0.00   0.0  0
 L1W  CONST_69  H38  NBI  CBG  CBF     0.00   0.0  0
 L1W  CONST_70  CBK  CBJ  NBI  CBG   180.00   0.0  0
 L1W  CONST_71  OBM  CBJ  NBI  CBG     0.00   0.0  0
 L1W  Var_01    CAR  CAH  CAE  CAD   -35.91  30.0  1
 L1W  Var_02    CAM  CAG  CAD  CAE   -54.66  30.0  2
 L1W  Var_03    CAX  CAY  NAT  CAU   -60.69  30.0  1
 L1W  Var_04    CAY  NAT  CAU  CAV    60.31  30.0  1
 L1W  Var_05    NAT  CAY  CAX  CAW    57.07  30.0  1
 L1W  Var_06    NAT  CAU  CAV  CAW   -56.38  30.0  1
 L1W  Var_07    CBR  CBQ  CBP  CAA   -97.35  30.0  2
 L1W  Var_08    CBQ  CBP  CAA  CAB  -177.21  30.0  3
 L1W  Var_09    NAT  CAS  CAP  CAO    52.23  30.0  2
 L1W  Var_10    NBI  CBJ  CBK  CBL   162.18  30.0  3
 L1W  Var_11    H27  CBL  CBK  CBJ   -62.33  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
 L1W  chir_01  CAW  NAZ  CAX  CAV  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
 L1W  plan-1  CAA  0.020
 L1W  plan-1  CAB  0.020
 L1W  plan-1  CAD  0.020
 L1W  plan-1  CAE  0.020
 L1W  plan-1  CAG  0.020
 L1W  plan-1  CAH  0.020
 L1W  plan-1  CBP  0.020
 L1W  plan-1  NAC  0.020
 L1W  plan-1  NAF  0.020
 L1W  plan-1  OBO  0.020
 L1W  plan-1  H1   0.020
 L1W  plan-2  CAD  0.020
 L1W  plan-2  CAG  0.020
 L1W  plan-2  CAI  0.020
 L1W  plan-2  CAJ  0.020
 L1W  plan-2  CAK  0.020
 L1W  plan-2  CAL  0.020
 L1W  plan-2  CAM  0.020
 L1W  plan-2  H2   0.020
 L1W  plan-2  H3   0.020
 L1W  plan-2  H4   0.020
 L1W  plan-2  H5   0.020
 L1W  plan-2  H6   0.020
 L1W  plan-3  CAE  0.020
 L1W  plan-3  CAH  0.020
 L1W  plan-3  CAN  0.020
 L1W  plan-3  CAO  0.020
 L1W  plan-3  CAP  0.020
 L1W  plan-3  CAQ  0.020
 L1W  plan-3  CAR  0.020
 L1W  plan-3  CAS  0.020
 L1W  plan-3  H7   0.020
 L1W  plan-3  H8   0.020
 L1W  plan-3  H9   0.020
 L1W  plan-3  H10  0.020
 L1W  plan-4  CBP  0.020
 L1W  plan-4  CBQ  0.020
 L1W  plan-4  CBR  0.020
 L1W  plan-4  CBS  0.020
 L1W  plan-4  CBT  0.020
 L1W  plan-4  CBU  0.020
 L1W  plan-4  CBV  0.020
 L1W  plan-4  OBW  0.020
 L1W  plan-4  H32  0.020
 L1W  plan-4  H33  0.020
 L1W  plan-4  H34  0.020
 L1W  plan-4  H35  0.020
 L1W  plan-5  CAW  0.020
 L1W  plan-5  CBA  0.020
 L1W  plan-5  CBC  0.020
 L1W  plan-5  CBD  0.020
 L1W  plan-5  CBE  0.020
 L1W  plan-5  CBF  0.020
 L1W  plan-5  CBG  0.020
 L1W  plan-5  CBH  0.020
 L1W  plan-5  NAZ  0.020
 L1W  plan-5  NBB  0.020
 L1W  plan-5  OBN  0.020
 L1W  plan-5  H22  0.020
 L1W  plan-5  H23  0.020
 L1W  plan-5  H24  0.020
 L1W  plan-5  H37  0.020
 L1W  plan-5  NBI  0.020
 L1W  plan-6  CBG  0.020
 L1W  plan-6  CBJ  0.020
 L1W  plan-6  CBK  0.020
 L1W  plan-6  OBM  0.020
 L1W  plan-6  H38  0.020
 L1W  plan-6  NBI  0.020

