# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 03:18:42 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC[C@@H](O)COc1ccc(Cl)c(c1)c2nc(N3CC4(CCN(CC4)C(=O)OC)C3)c(C)c(n2)c5c(C)onc5C
#
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
 BW4  BW4  'methyl 2-[2-{2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl}-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane-7-carboxylate'  ligand  78  41  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BW4
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
 BW4  C2    C   CR6   0   0.323    0.8721  -0.2798  -0.8160
 BW4  C4    C   CR6   0   0.165    0.2390  -2.4508  -0.8924
 BW4  C5    C   CR6   0  -0.053   -1.0647  -2.1310  -0.5535
 BW4  C6    C   CR6   0   0.505   -1.2929  -0.7497  -0.3067
 BW4  CBD   C   CH3   0  -0.409   -9.9058   2.7827   1.7944
 BW4  OBC   O   O2    0  -0.481   -8.7184   2.0253   1.5937
 BW4  OBB   O   O     0  -0.532   -8.8114   2.4830  -0.5988
 BW4  NAX   N   NT    0  -0.485   -7.1389   1.1972   0.2516
 BW4  CAY   C   CH2   0  -0.311   -6.4929   0.9949  -1.0324
 BW4  CAZ   C   CH2   0  -0.430   -5.0520   1.4837  -0.9947
 BW4  CAW   C   CH2   0  -0.311   -6.4607   0.5613   1.3691
 BW4  CAV   C   CH2   0  -0.428   -5.0159   1.0357   1.4577
 BW4  CAT   C   C     0  -0.133   -4.2813   0.8318   0.1411
 BW4  CAU   C   C     0  -0.240   -2.7792   1.1776   0.1870
 BW4  CAS   C   C     0  -0.265   -3.8662  -0.6384  -0.1198
 BW4  NAR   N   N     0  -0.482   -2.4744  -0.2410   0.0819
 BW4  N1    N   N     0  -0.456   -0.3105   0.1455  -0.4125
 BW4  CBF   C   CH3   0  -0.760   -2.1610  -3.1451  -0.4311
 BW4  CBI   C   CR5   0  -0.234    0.6906  -3.8288  -1.1221
 BW4  CBJ   C   CR5   0   0.426    0.6639  -4.8995  -0.2872
 BW4  CBK   C   CH3   0  -0.762    0.1533  -5.0927   1.0880
 BW4  OBL   O   O     0  -0.345    1.2553  -5.9342  -0.8863
 BW4  NBM   N   N     0  -0.183    1.6892  -5.5679  -2.1302
 BW4  CBN   C   CR5   0   0.271    1.3708  -4.3166  -2.2769
 BW4  CBO   C   CH3   0  -0.743    1.6947  -3.5741  -3.5220
 BW4  N3    N   N     0  -0.446    1.2048  -1.5304  -1.0573
 BW4  CAM   C   CR6   0   0.135    1.9378   0.7412  -0.9757
 BW4  CAN   C   CR16  0  -0.403    3.1907   0.4742  -0.4417
 BW4  CAK   C   CR6   0  -0.132    1.7403   1.9595  -1.6310
 BW4  CLAL  CL  CL    0  -0.131    0.2488   2.3392  -2.4311
 BW4  CAJ   C   CR16  0  -0.180    2.7709   2.8774  -1.7224
 BW4  CAI   C   CR16  0  -0.393    4.0121   2.6135  -1.1617
 BW4  CAH   C   CR6   0   0.423    4.2311   1.3985  -0.5192
 BW4  OAG   O   O2    0  -0.471    5.3947   1.0344   0.0460
 BW4  CAF   C   CH2   0  -0.186    6.4563   1.9694   0.0750
 BW4  CAD   C   CH1   0  -0.031    7.6237   1.3426   0.8206
 BW4  OAE   O   OH1   0  -0.655    7.2624   0.9452   2.1203
 BW4  CAC   C   CH2   0  -0.288    8.8027   2.3098   0.8013
 BW4  NAB   N   NH1   0  -0.589    9.9721   1.7463   1.4368
 BW4  CAA   C   CH3   0  -0.518   11.0809   2.6771   1.4734
 BW4  H1    H   HCH3  0   0.246  -10.1106   2.7331   2.8604
 BW4  H2    H   HCH3  0   0.233   -9.7759   3.8253   1.5046
 BW4  H3    H   HCH3  0   0.233  -10.7507   2.3633   1.2486
 BW4  H4    H   HCH2  0   0.241   -6.5165  -0.0739  -1.2764
 BW4  H5    H   HCH2  0   0.270   -7.0514   1.5103  -1.8084
 BW4  H6    H   HCH2  0   0.244   -4.5747   1.2642  -1.9531
 BW4  H7    H   HCH2  0   0.243   -5.0353   2.5707  -0.8683
 BW4  H8    H   HCH2  0   0.276   -6.9783   0.7683   2.2998
 BW4  H9    H   HCH2  0   0.238   -6.4893  -0.5253   1.2243
 BW4  H10   H   HCH2  0   0.243   -4.9985   2.0978   1.7200
 BW4  H11   H   HCH2  0   0.246   -4.5133   0.4982   2.2662
 BW4  H12   H   H     0   0.239   -2.4198   1.7624  -0.6641
 BW4  H13   H   H     0   0.241   -2.4213   1.6462   1.1072
 BW4  H14   H   H     0   0.250   -4.2382  -1.3768   0.5929
 BW4  H15   H   H     0   0.251   -4.0841  -0.9866  -1.1327
 BW4  H16   H   HCH3  0   0.255   -2.5375  -3.2088   0.5913
 BW4  H17   H   HCH3  0   0.263   -3.0054  -2.9043  -1.0753
 BW4  H18   H   HCH3  0   0.266   -1.8229  -4.1361  -0.7211
 BW4  H19   H   HCH3  0   0.273   -0.7084  -5.7621   1.0991
 BW4  H20   H   HCH3  0   0.280    0.9195  -5.5218   1.7340
 BW4  H21   H   HCH3  0   0.265   -0.1548  -4.1387   1.5103
 BW4  H22   H   HCH3  0   0.256    0.7918  -3.1517  -3.9630
 BW4  H23   H   HCH3  0   0.263    2.3663  -2.7447  -3.3050
 BW4  H24   H   HCH3  0   0.258    2.1661  -4.2267  -4.2540
 BW4  H25   H   HCR6  0   0.265    3.3590  -0.4721   0.0572
 BW4  H26   H   HCR6  0   0.283    2.6158   3.8132  -2.2424
 BW4  H27   H   HCR6  0   0.291    4.7859   3.3623  -1.2535
 BW4  H28   H   HCH2  0   0.230    6.7677   2.2352  -0.9413
 BW4  H29   H   HCH2  0   0.225    6.1425   2.8926   0.5791
 BW4  H30   H   HCH1  0   0.235    7.9144   0.4252   0.2954
 BW4  H31   H   HOH1  0   0.444    7.2086   1.7301   2.6763
 BW4  H32   H   HCH2  0   0.203    8.9866   2.6197  -0.2402
 BW4  H33   H   HCH2  0   0.223    8.5232   3.2227   1.3419
 BW4  H34   H   HNH1  0   0.343   10.2547   0.9159   0.9304
 BW4  H36   H   HCH3  0   0.232   11.9496   2.2015   1.9285
 BW4  H37   H   HCH3  0   0.193   11.3840   3.0593   0.4885
 BW4  H38   H   HCH3  0   0.222   10.8179   3.5396   2.0889
 BW4  CBA   C   C     0   0.759   -8.2595   1.9418   0.3416

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
 BW4  CAA  NAB   single    1.448  0.020  1.448
 BW4  CAC  NAB   single    1.445  0.020  1.445
 BW4  CAC  CAD   single    1.525  0.020  1.525
 BW4  OAE  CAD   single    1.406  0.020  1.406
 BW4  CAD  CAF   single    1.520  0.020  1.520
 BW4  CBO  CBN   single    1.485  0.020  1.485
 BW4  CAF  OAG   single    1.415  0.020  1.415
 BW4  NBM  CBN   aromatic  1.300  0.020  1.300
 BW4  NBM  OBL   aromatic  1.367  0.020  1.367
 BW4  CBN  CBI   aromatic  1.426  0.020  1.426
 BW4  OAG  CAH   single    1.344  0.020  1.344
 BW4  OBL  CBJ   aromatic  1.334  0.020  1.334
 BW4  CBI  C4    single    1.468  0.020  1.468
 BW4  CBI  CBJ   aromatic  1.358  0.020  1.358
 BW4  CBF  C5    single    1.498  0.020  1.498
 BW4  CBD  OBC   single    1.423  0.020  1.423
 BW4  C4   C5    aromatic  1.384  0.020  1.384
 BW4  C4   N3    aromatic  1.344  0.020  1.344
 BW4  CAN  CAH   aromatic  1.394  0.020  1.394
 BW4  CAN  CAM   aromatic  1.388  0.020  1.388
 BW4  C5   C6    aromatic  1.422  0.020  1.422
 BW4  CAV  CAW   single    1.523  0.020  1.523
 BW4  CAV  CAT   single    1.521  0.020  1.521
 BW4  CBJ  CBK   single    1.480  0.020  1.480
 BW4  CAH  CAI   aromatic  1.392  0.020  1.392
 BW4  N3   C2    aromatic  1.316  0.020  1.316
 BW4  CAW  NAX   single    1.454  0.020  1.454
 BW4  C6   NAR   single    1.344  0.020  1.344
 BW4  C6   N1    aromatic  1.333  0.020  1.333
 BW4  C2   N1    aromatic  1.320  0.020  1.320
 BW4  C2   CAM   single    1.484  0.020  1.484
 BW4  NAR  CAU   single    1.455  0.020  1.455
 BW4  NAR  CAS   single    1.461  0.020  1.461
 BW4  CAU  CAT   single    1.542  0.020  1.542
 BW4  CAM  CAK   aromatic  1.397  0.020  1.397
 BW4  OBC  CBA   single    1.336  0.020  1.336
 BW4  CAS  CAT   single    1.550  0.020  1.550
 BW4  CAT  CAZ   single    1.520  0.020  1.520
 BW4  CAI  CAJ   aromatic  1.387  0.020  1.387
 BW4  NAX  CBA   single    1.348  0.020  1.348
 BW4  NAX  CAY   single    1.452  0.020  1.452
 BW4  CAK  CAJ   aromatic  1.383  0.020  1.383
 BW4  CAK  CLAL  single    1.735  0.020  1.735
 BW4  CBA  OBB   double    1.217  0.020  1.217
 BW4  CAZ  CAY   single    1.522  0.020  1.522
 BW4  CBD  H1    single    0.970  0.020  1.090
 BW4  CBD  H2    single    0.970  0.020  1.090
 BW4  CBD  H3    single    0.970  0.020  1.090
 BW4  CAY  H4    single    0.970  0.020  1.090
 BW4  CAY  H5    single    0.970  0.020  1.090
 BW4  CAZ  H6    single    0.970  0.020  1.090
 BW4  CAZ  H7    single    0.970  0.020  1.090
 BW4  CAW  H8    single    0.970  0.020  1.090
 BW4  CAW  H9    single    0.970  0.020  1.090
 BW4  CAV  H10   single    0.970  0.020  1.090
 BW4  CAV  H11   single    0.970  0.020  1.090
 BW4  CAU  H12   single    0.970  0.020  1.090
 BW4  CAU  H13   single    0.970  0.020  1.090
 BW4  CAS  H14   single    0.970  0.020  1.090
 BW4  CAS  H15   single    0.970  0.020  1.090
 BW4  CBF  H16   single    0.970  0.020  1.090
 BW4  CBF  H17   single    0.970  0.020  1.090
 BW4  CBF  H18   single    0.970  0.020  1.090
 BW4  CBK  H19   single    0.970  0.020  1.090
 BW4  CBK  H20   single    0.970  0.020  1.090
 BW4  CBK  H21   single    0.970  0.020  1.090
 BW4  CBO  H22   single    0.970  0.020  1.090
 BW4  CBO  H23   single    0.970  0.020  1.090
 BW4  CBO  H24   single    0.970  0.020  1.090
 BW4  CAN  H25   single    0.930  0.020  1.080
 BW4  CAJ  H26   single    0.930  0.020  1.080
 BW4  CAI  H27   single    0.930  0.020  1.080
 BW4  CAF  H28   single    0.970  0.020  1.090
 BW4  CAF  H29   single    0.970  0.020  1.090
 BW4  CAD  H30   single    0.970  0.020  1.090
 BW4  OAE  H31   single    0.850  0.020  0.980
 BW4  CAC  H32   single    0.970  0.020  1.090
 BW4  CAC  H33   single    0.970  0.020  1.090
 BW4  NAB  H34   single    0.890  0.020  1.040
 BW4  CAA  H36   single    0.970  0.020  1.090
 BW4  CAA  H37   single    0.970  0.020  1.090
 BW4  CAA  H38   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
 BW4  CAM   C2   N3    116.89  3.000
 BW4  CAM   C2   N1    117.03  3.000
 BW4  N3    C2   N1    126.05  3.000
 BW4  N3    C4   CBI   113.73  3.000
 BW4  N3    C4   C5    123.26  3.000
 BW4  CBI   C4   C5    123.01  3.000
 BW4  CBF   C5   C6    121.73  3.000
 BW4  C6    C5   C4    114.72  3.000
 BW4  CBF   C5   C4    123.55  3.000
 BW4  N1    C6   NAR   114.62  3.000
 BW4  N1    C6   C5    121.35  3.000
 BW4  NAR   C6   C5    124.00  3.000
 BW4  H3    CBD  H2    109.11  3.000
 BW4  H3    CBD  H1    109.12  3.000
 BW4  H2    CBD  H1    109.09  3.000
 BW4  H3    CBD  OBC   111.81  3.000
 BW4  H2    CBD  OBC   111.86  3.000
 BW4  H1    CBD  OBC   105.75  3.000
 BW4  CBA   OBC  CBD   116.88  3.000
 BW4  CAW   NAX  CAY   114.29  3.000
 BW4  CAY   NAX  CBA   120.39  3.000
 BW4  CAW   NAX  CBA   125.31  3.000
 BW4  H5    CAY  H4    107.00  3.000
 BW4  H5    CAY  CAZ   110.62  3.000
 BW4  H4    CAY  CAZ   109.81  3.000
 BW4  H5    CAY  NAX   109.69  3.000
 BW4  H4    CAY  NAX   108.85  3.000
 BW4  CAZ   CAY  NAX   110.77  3.000
 BW4  H7    CAZ  H6    107.10  3.000
 BW4  H7    CAZ  CAT   109.40  3.000
 BW4  H6    CAZ  CAT   110.35  3.000
 BW4  H7    CAZ  CAY   109.66  3.000
 BW4  H6    CAZ  CAY   109.10  3.000
 BW4  CAT   CAZ  CAY   111.15  3.000
 BW4  H9    CAW  H8    106.85  3.000
 BW4  H9    CAW  CAV   109.94  3.000
 BW4  H8    CAW  CAV   110.08  3.000
 BW4  H9    CAW  NAX   108.65  3.000
 BW4  H8    CAW  NAX   110.70  3.000
 BW4  CAV   CAW  NAX   110.55  3.000
 BW4  H11   CAV  H10   107.02  3.000
 BW4  H11   CAV  CAT   110.62  3.000
 BW4  H10   CAV  CAT   109.27  3.000
 BW4  H11   CAV  CAW   109.02  3.000
 BW4  H10   CAV  CAW   109.34  3.000
 BW4  CAT   CAV  CAW   111.46  3.000
 BW4  CAS   CAT  CAU    87.53  3.000
 BW4  CAS   CAT  CAV   113.71  3.000
 BW4  CAU   CAT  CAV   114.49  3.000
 BW4  CAS   CAT  CAZ   114.65  3.000
 BW4  CAU   CAT  CAZ   114.84  3.000
 BW4  CAV   CAT  CAZ   110.15  3.000
 BW4  H13   CAU  H12   108.56  3.000
 BW4  H13   CAU  NAR   114.23  3.000
 BW4  H12   CAU  NAR   113.36  3.000
 BW4  H13   CAU  CAT   116.12  3.000
 BW4  H12   CAU  CAT   114.64  3.000
 BW4  NAR   CAU  CAT    89.04  3.000
 BW4  H15   CAS  H14   108.76  3.000
 BW4  H15   CAS  NAR   113.86  3.000
 BW4  H14   CAS  NAR   114.74  3.000
 BW4  H15   CAS  CAT   113.88  3.000
 BW4  H14   CAS  CAT   116.13  3.000
 BW4  NAR   CAS  CAT    88.50  3.000
 BW4  CAS   NAR  CAU    94.34  3.000
 BW4  CAS   NAR  C6    133.98  3.000
 BW4  CAU   NAR  C6    125.05  3.000
 BW4  C6    N1   C2    117.91  3.000
 BW4  H18   CBF  H17   106.56  3.000
 BW4  H18   CBF  H16   107.70  3.000
 BW4  H17   CBF  H16   107.43  3.000
 BW4  H18   CBF  C5    111.58  3.000
 BW4  H17   CBF  C5    111.68  3.000
 BW4  H16   CBF  C5    111.62  3.000
 BW4  CBN   CBI  CBJ   103.74  3.000
 BW4  CBJ   CBI  C4    129.62  3.000
 BW4  CBN   CBI  C4    126.47  3.000
 BW4  OBL   CBJ  CBK   117.98  3.000
 BW4  CBK   CBJ  CBI   132.94  3.000
 BW4  OBL   CBJ  CBI   109.07  3.000
 BW4  H21   CBK  H20   108.31  3.000
 BW4  H21   CBK  H19   108.08  3.000
 BW4  H20   CBK  H19   107.92  3.000
 BW4  H21   CBK  CBJ   110.12  3.000
 BW4  H20   CBK  CBJ   111.07  3.000
 BW4  H19   CBK  CBJ   111.23  3.000
 BW4  NBM   OBL  CBJ   109.96  3.000
 BW4  CBN   NBM  OBL   106.44  3.000
 BW4  CBO   CBN  NBM   121.50  3.000
 BW4  NBM   CBN  CBI   110.78  3.000
 BW4  CBO   CBN  CBI   127.72  3.000
 BW4  H24   CBO  H23   108.89  3.000
 BW4  H24   CBO  H22   108.61  3.000
 BW4  H23   CBO  H22   107.24  3.000
 BW4  H24   CBO  CBN   111.01  3.000
 BW4  H23   CBO  CBN   110.37  3.000
 BW4  H22   CBO  CBN   110.62  3.000
 BW4  C4    N3   C2    116.52  3.000
 BW4  CAK   CAM  CAN   118.41  3.000
 BW4  CAK   CAM  C2    123.27  3.000
 BW4  CAN   CAM  C2    118.31  3.000
 BW4  H25   CAN  CAH   119.28  3.000
 BW4  H25   CAN  CAM   119.06  3.000
 BW4  CAH   CAN  CAM   121.66  3.000
 BW4  CAJ   CAK  CLAL  117.70  3.000
 BW4  CLAL  CAK  CAM   121.92  3.000
 BW4  CAJ   CAK  CAM   120.28  3.000
 BW4  H26   CAJ  CAI   119.15  3.000
 BW4  H26   CAJ  CAK   119.94  3.000
 BW4  CAI   CAJ  CAK   120.91  3.000
 BW4  H27   CAI  CAH   122.10  3.000
 BW4  H27   CAI  CAJ   118.32  3.000
 BW4  CAH   CAI  CAJ   119.57  3.000
 BW4  OAG   CAH  CAI   124.54  3.000
 BW4  CAI   CAH  CAN   119.15  3.000
 BW4  OAG   CAH  CAN   116.31  3.000
 BW4  CAF   OAG  CAH   118.64  3.000
 BW4  H29   CAF  H28   107.65  3.000
 BW4  H29   CAF  CAD   109.94  3.000
 BW4  H28   CAF  CAD   109.67  3.000
 BW4  H29   CAF  OAG   110.52  3.000
 BW4  H28   CAF  OAG   110.76  3.000
 BW4  CAD   CAF  OAG   108.28  3.000
 BW4  H30   CAD  CAC   108.64  3.000
 BW4  H30   CAD  OAE   105.92  3.000
 BW4  CAC   CAD  OAE   112.92  3.000
 BW4  H30   CAD  CAF   108.28  3.000
 BW4  OAE   CAD  CAF   111.87  3.000
 BW4  CAC   CAD  CAF   109.02  3.000
 BW4  H31   OAE  CAD   108.51  3.000
 BW4  H33   CAC  H32   105.91  3.000
 BW4  H33   CAC  NAB   108.29  3.000
 BW4  H32   CAC  NAB   112.97  3.000
 BW4  H33   CAC  CAD   108.94  3.000
 BW4  H32   CAC  CAD   108.62  3.000
 BW4  NAB   CAC  CAD   111.88  3.000
 BW4  H34   NAB  CAA   109.02  3.000
 BW4  H34   NAB  CAC   109.00  3.000
 BW4  CAA   NAB  CAC   112.33  3.000
 BW4  H38   CAA  H37   107.27  3.000
 BW4  H38   CAA  H36   107.54  3.000
 BW4  H37   CAA  H36   107.83  3.000
 BW4  H38   CAA  NAB   109.73  3.000
 BW4  H37   CAA  NAB   114.34  3.000
 BW4  H36   CAA  NAB   109.90  3.000
 BW4  NAX   CBA  OBB   124.80  3.000
 BW4  OBB   CBA  OBC   122.72  3.000
 BW4  NAX   CBA  OBC   112.48  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
 BW4  CONST_01  CBI   C4   N3   C2     180.00   0.0  0
 BW4  CONST_02  C5    C4   N3   C2       0.00   0.0  0
 BW4  CONST_03  C5    C6   N1   C2       0.00   0.0  0
 BW4  CONST_04  CAH   CAN  CAM  C2     180.00   0.0  0
 BW4  CONST_05  CAJ   CAK  CAM  C2     180.00   0.0  0
 BW4  CONST_06  NBM   CBN  CBI  C4     180.00   0.0  0
 BW4  CONST_07  OBL   CBJ  CBI  C4     180.00   0.0  0
 BW4  CONST_08  N1    C6   C5   C4       0.00   0.0  0
 BW4  CONST_09  N1    C2   N3   C4       0.00   0.0  0
 BW4  CONST_10  CAM   C2   N3   C4     180.00   0.0  0
 BW4  CONST_13  CBI   C4   C5   C6     180.00   0.0  0
 BW4  CONST_14  N3    C4   C5   C6       0.00   0.0  0
 BW4  CONST_15  N3    C2   N1   C6       0.00   0.0  0
 BW4  CONST_16  CAM   C2   N1   C6     180.00   0.0  0
 BW4  CONST_19  OBL   NBM  CBN  CBI      0.00   0.0  0
 BW4  CONST_20  NBM   OBL  CBJ  CBI      0.00   0.0  0
 BW4  CONST_21  CBN   NBM  OBL  CBJ      0.00   0.0  0
 BW4  CONST_22  NBM   CBN  CBI  CBJ      0.00   0.0  0
 BW4  CONST_24  CBN   CBI  CBJ  OBL      0.00   0.0  0
 BW4  CONST_28  CAI   CAH  CAN  CAM      0.00   0.0  0
 BW4  CONST_29  CAI   CAJ  CAK  CAM      0.00   0.0  0
 BW4  CONST_30  CAJ   CAI  CAH  CAN      0.00   0.0  0
 BW4  CONST_31  CAJ   CAK  CAM  CAN      0.00   0.0  0
 BW4  CONST_32  CAH   CAN  CAM  CAK      0.00   0.0  0
 BW4  CONST_33  CAH   CAI  CAJ  CAK      0.00   0.0  0
 BW4  CONST_34  NAR   C6   N1   C2     180.00   0.0  0
 BW4  CONST_35  NAR   C6   C5   C4     180.00   0.0  0
 BW4  CONST_36  CLAL  CAK  CAM  C2       0.00   0.0  0
 BW4  CONST_37  CBO   CBN  CBI  C4       0.00   0.0  0
 BW4  CONST_38  CBK   CBJ  CBI  C4       0.00   0.0  0
 BW4  CONST_39  CBF   C5   C6   NAR      0.00   0.0  0
 BW4  CONST_40  CBF   C5   C6   N1     180.00   0.0  0
 BW4  CONST_41  CBI   C4   C5   CBF      0.00   0.0  0
 BW4  CONST_42  N3    C4   C5   CBF    180.00   0.0  0
 BW4  CONST_43  CBO   CBN  CBI  CBJ    180.00   0.0  0
 BW4  CONST_44  NBM   OBL  CBJ  CBK    180.00   0.0  0
 BW4  CONST_45  CBN   CBI  CBJ  CBK    180.00   0.0  0
 BW4  CONST_46  CBO   CBN  NBM  OBL    180.00   0.0  0
 BW4  CONST_47  OAG   CAH  CAN  CAM    180.00   0.0  0
 BW4  CONST_48  CLAL  CAK  CAM  CAN    180.00   0.0  0
 BW4  CONST_49  CAI   CAJ  CAK  CLAL   180.00   0.0  0
 BW4  CONST_50  OAG   CAH  CAI  CAJ    180.00   0.0  0
 BW4  CONST_51  H25   CAN  CAM  C2       0.00   0.0  0
 BW4  CONST_52  H26   CAJ  CAK  CAM    180.00   0.0  0
 BW4  CONST_53  H27   CAI  CAH  CAN    180.00   0.0  0
 BW4  Var_01    CAU   NAR  C6   C5    -172.26  30.0  2
 BW4  Var_02    CAT   CAU  NAR  C6     160.70  30.0  1
 BW4  Var_03    CAT   CAS  NAR  C6    -156.88  30.0  1
 BW4  Var_04    CAT   CAV  CAW  NAX    -54.19  30.0  1
 BW4  Var_05    CAT   CAZ  CAY  NAX     54.72  30.0  1
 BW4  Var_06    CAV   CAW  NAX  CAY     56.45  30.0  1
 BW4  Var_07    CAV   CAT  CAZ  CAY    -53.82  30.0  1
 BW4  Var_08    CAW   CAV  CAT  CAZ     53.72  30.0  1
 BW4  Var_09    NAR   CAU  CAT  CAZ   -121.77  30.0  3
 BW4  Var_10    NAR   CAS  CAT  CAZ    121.92  30.0  3
 BW4  Var_11    CAW   NAX  CAY  CAZ    -56.84  30.0  1
 BW4  Var_12    H16   CBF  C5   C4     115.79  30.0  2
 BW4  Var_13    H22   CBO  CBN  CBI    -55.87  30.0  2
 BW4  Var_14    H19   CBK  CBJ  CBI    112.28  30.0  2
 BW4  Var_15    NAX   CBA  OBC  CBD   -179.54  30.0  3
 BW4  Var_16    CAD   CAF  OAG  CAH    177.26  30.0  1
 BW4  Var_17    CAA   NAB  CAC  CAD   -177.61  30.0  3
 BW4  Var_18    H1    CBD  OBC  CBA   -179.84  30.0  3
 BW4  Var_19    H36   CAA  NAB  CAC   -178.07  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
 BW4  chir_01  CAD  CAC  OAE  CAF  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
 BW4  plan-1  C4    0.020
 BW4  plan-1  CBI   0.020
 BW4  plan-1  CBJ   0.020
 BW4  plan-1  CBK   0.020
 BW4  plan-1  OBL   0.020
 BW4  plan-1  NBM   0.020
 BW4  plan-1  CBN   0.020
 BW4  plan-1  CBO   0.020
 BW4  plan-2  C2    0.020
 BW4  plan-2  C4    0.020
 BW4  plan-2  C5    0.020
 BW4  plan-2  C6    0.020
 BW4  plan-2  NAR   0.020
 BW4  plan-2  N1    0.020
 BW4  plan-2  CBF   0.020
 BW4  plan-2  CBI   0.020
 BW4  plan-2  N3    0.020
 BW4  plan-2  CAM   0.020
 BW4  plan-3  OBC   0.020
 BW4  plan-3  OBB   0.020
 BW4  plan-3  NAX   0.020
 BW4  plan-3  CBA   0.020
 BW4  plan-4  C2    0.020
 BW4  plan-4  CAM   0.020
 BW4  plan-4  CAN   0.020
 BW4  plan-4  CAK   0.020
 BW4  plan-4  CLAL  0.020
 BW4  plan-4  CAJ   0.020
 BW4  plan-4  CAI   0.020
 BW4  plan-4  CAH   0.020
 BW4  plan-4  OAG   0.020
 BW4  plan-4  H25   0.020
 BW4  plan-4  H26   0.020
 BW4  plan-4  H27   0.020

