# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:08:51 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: N-[(2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-{[2-(phenylcarbonyl)phenyl]amino}propyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)Nc4ccccc4C(=O)c5ccccc5
#
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
 GW4  GW4  N-[(2S)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-{[2-(phenylcarbonyl)phenyl]amino}propyl]acetamide  ligand  78  43  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GW4
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
 GW4  O     O  O     0  -0.433   7.6420   0.5826   0.6426
 GW4  C     C  CR5   0   0.500   7.0009  -0.2399  -0.1985
 GW4  N     N  N     0  -0.441   5.7904   0.1320  -0.4429
 GW4  C1    C  CR5   0   0.101   5.6096   1.2886   0.2869
 GW4  C2    C  CR5   0   0.296   6.7529   1.5626   0.9587
 GW4  C3    C  CH3   0  -0.754   7.1796   2.6299   1.8869
 GW4  C4    C  CR6   0  -0.022   7.7042  -1.3992  -0.7279
 GW4  C5    C  CR16  0  -0.284   7.0429  -2.2414  -1.6240
 GW4  C6    C  CR16  0  -0.239   7.6892  -3.3479  -2.1481
 GW4  C7    C  CR16  0  -0.254   9.0015  -3.6288  -1.7856
 GW4  C8    C  CR16  0  -0.240   9.6619  -2.7953  -0.8930
 GW4  C9    C  CR16  0  -0.291   9.0207  -1.6851  -0.3641
 GW4  N1    N  NH1   0  -0.691  -3.6424  -0.3605   0.4794
 GW4  C10   C  CH1   0  -0.100  -3.4364  -1.0452   1.7365
 GW4  C11   C  CH2   0  -0.302  -4.7524  -1.6772   2.2039
 GW4  N2    N  NH1   0  -0.615  -5.3114  -2.5709   1.2206
 GW4  C13   C  CR6   0   0.112  -1.5524   0.4677   2.3968
 GW4  C14   C  CR16  0  -0.267  -1.4868   1.6394   1.6442
 GW4  C15   C  CR16  0  -0.294  -0.3624  -0.1984   2.6578
 GW4  C16   C  CR16  0  -0.338  -0.2855   2.1159   1.1551
 GW4  C17   C  CR16  0  -0.368   0.8578   0.2628   2.1752
 GW4  C18   C  CR6   0   0.372   0.8993   1.4235   1.4088
 GW4  O1    O  O2    0  -0.481   2.0251   1.9516   0.8828
 GW4  C19   C  CR6   0   0.386  -2.9978  -0.6518  -0.6878
 GW4  C20   C  CR6   0  -0.128  -3.5751  -0.3631  -1.9490
 GW4  C21   C  CR16  0  -0.279  -2.9218  -0.7546  -3.1191
 GW4  C22   C  CR16  0  -0.289  -1.6881  -1.3752  -3.0936
 GW4  C23   C  CR16  0  -0.248  -1.0967  -1.6151  -1.8570
 GW4  C24   C  CR16  0  -0.320  -1.7301  -1.2618  -0.6824
 GW4  C25   C  CR6   0  -0.087  -5.1177   1.5938  -1.3659
 GW4  C26   C  CR16  0  -0.248  -6.4236   1.9848  -1.0711
 GW4  C27   C  CR16  0  -0.247  -6.6603   3.1848  -0.4208
 GW4  C28   C  CR16  0  -0.251  -5.5976   4.0134  -0.0783
 GW4  C29   C  CR16  0  -0.241  -4.2961   3.6361  -0.3806
 GW4  C30   C  CR16  0  -0.261  -4.0556   2.4249  -1.0121
 GW4  C31   C  C     0   0.373  -4.8768   0.3319  -2.1191
 GW4  O2    O  O     0  -0.396  -5.7006  -0.0686  -2.9185
 GW4  C32   C  CH2   0  -0.162   3.2424   1.2441   1.0250
 GW4  C33   C  CH2   0  -0.561   4.3154   2.0222   0.2803
 GW4  C34   C  C     0   0.531  -6.1967  -2.1852   0.2837
 GW4  C35   C  CH3   0  -0.775  -6.5503  -3.2274  -0.7454
 GW4  O3    O  O     0  -0.504  -6.6842  -1.0608   0.2509
 GW4  H31   H  HCH3  0   0.262   7.4008   2.2366   2.8806
 GW4  H32   H  HCH3  0   0.262   8.0713   3.1447   1.5260
 GW4  H33   H  HCH3  0   0.257   6.3863   3.3680   1.9905
 GW4  H5    H  HCR6  0   0.259   6.0221  -2.0246  -1.9097
 GW4  H6    H  HCR6  0   0.263   7.1673  -3.9925  -2.8430
 GW4  H7    H  HCR6  0   0.263   9.5063  -4.4926  -2.1976
 GW4  H8    H  HCR6  0   0.264  10.6830  -3.0077  -0.6054
 GW4  H9    H  HCR6  0   0.259   9.5532  -1.0478   0.3293
 GW4  HN1   H  HNH1  0   0.387  -4.5457   0.0788   0.3992
 GW4  H10   H  HCH1  0   0.256  -2.7208  -1.8554   1.5808
 GW4  H111  H  HCH2  0   0.267  -4.5764  -2.2318   3.1261
 GW4  H112  H  HCH2  0   0.251  -5.4830  -0.8992   2.4303
 GW4  HN2   H  HNH1  0   0.402  -4.9136  -3.4933   1.1542
 GW4  H121  H  HCH2  0   0.242  -3.5972   0.6933   2.9979
 GW4  H122  H  HCH2  0   0.247  -2.7727  -0.6655   3.7476
 GW4  H14   H  HCR6  0   0.244  -2.3979   2.1848   1.4315
 GW4  H15   H  HCR6  0   0.249  -0.3745  -1.1087   3.2470
 GW4  H16   H  HCR6  0   0.252  -0.2546   3.0267   0.5691
 GW4  H17   H  HCR6  0   0.274   1.7552  -0.2953   2.4064
 GW4  H21   H  HCR6  0   0.256  -3.3909  -0.5381  -4.0707
 GW4  H22   H  HCR6  0   0.248  -1.1900  -1.6497  -4.0132
 GW4  H23   H  HCR6  0   0.255  -0.1189  -2.0777  -1.8040
 GW4  H24   H  HCR6  0   0.266  -1.2211  -1.4352   0.2553
 GW4  H26   H  HCR6  0   0.259  -7.2499   1.3373  -1.3310
 GW4  H27   H  HCR6  0   0.263  -7.6738   3.4780  -0.1812
 GW4  H28   H  HCR6  0   0.265  -5.7861   4.9531   0.4243
 GW4  H29   H  HCR6  0   0.263  -3.4687   4.2847  -0.1232
 GW4  H30   H  HCR6  0   0.265  -3.0389   2.1345  -1.2452
 GW4  H321  H  HCH2  0   0.228   3.5160   1.1457   2.0817
 GW4  H322  H  HCH2  0   0.228   3.1510   0.2346   0.6086
 GW4  H331  H  HCH2  0   0.256   4.4421   3.0061   0.7365
 GW4  H332  H  HCH2  0   0.261   3.9947   2.1832  -0.7523
 GW4  H351  H  HCH3  0   0.264  -7.6328  -3.2982  -0.8409
 GW4  H352  H  HCH3  0   0.266  -6.1594  -2.9083  -1.7126
 GW4  H353  H  HCH3  0   0.248  -6.1525  -4.2156  -0.5233
 GW4  C12   C  CH2   0  -0.509  -2.8735  -0.1060   2.8139

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
 GW4  O    C     aromatic  1.340  0.020  1.340
 GW4  O    C2    aromatic  1.360  0.020  1.360
 GW4  C    C4    single    1.456  0.020  1.456
 GW4  C    N     aromatic  1.290  0.020  1.290
 GW4  N    C1    aromatic  1.379  0.020  1.379
 GW4  C1   C2    aromatic  1.354  0.020  1.354
 GW4  C1   C33   single    1.488  0.020  1.488
 GW4  C2   C3    single    1.477  0.020  1.477
 GW4  C3   H31   single    0.970  0.020  1.090
 GW4  C3   H32   single    0.970  0.020  1.090
 GW4  C3   H33   single    0.970  0.020  1.090
 GW4  C4   C9    aromatic  1.395  0.020  1.395
 GW4  C4   C5    aromatic  1.396  0.020  1.396
 GW4  C5   C6    aromatic  1.385  0.020  1.385
 GW4  C5   H5    single    0.930  0.020  1.080
 GW4  C6   C7    aromatic  1.390  0.020  1.390
 GW4  C6   H6    single    0.930  0.020  1.080
 GW4  C7   C8    aromatic  1.388  0.020  1.388
 GW4  C7   H7    single    0.930  0.020  1.080
 GW4  C8   C9    aromatic  1.387  0.020  1.387
 GW4  C8   H8    single    0.930  0.020  1.080
 GW4  C9   H9    single    0.930  0.020  1.080
 GW4  N1   C19   single    1.365  0.020  1.365
 GW4  N1   C10   single    1.446  0.020  1.446
 GW4  N1   HN1   single    0.890  0.020  1.040
 GW4  C10  C12   single    1.536  0.020  1.536
 GW4  C10  C11   single    1.533  0.020  1.533
 GW4  C10  H10   single    0.970  0.020  1.090
 GW4  C11  N2    single    1.442  0.020  1.442
 GW4  C11  H111  single    0.970  0.020  1.090
 GW4  C11  H112  single    0.970  0.020  1.090
 GW4  N2   C34   single    1.346  0.020  1.346
 GW4  N2   HN2   single    0.860  0.020  1.020
 GW4  C12  C13   single    1.499  0.020  1.499
 GW4  C12  H121  single    0.970  0.020  1.090
 GW4  C12  H122  single    0.970  0.020  1.090
 GW4  C13  C14   aromatic  1.394  0.020  1.394
 GW4  C13  C15   aromatic  1.388  0.020  1.388
 GW4  C14  C16   aromatic  1.382  0.020  1.382
 GW4  C14  H14   single    0.930  0.020  1.080
 GW4  C15  C17   aromatic  1.391  0.020  1.391
 GW4  C15  H15   single    0.930  0.020  1.080
 GW4  C16  C18   aromatic  1.396  0.020  1.396
 GW4  C16  H16   single    0.930  0.020  1.080
 GW4  C17  C18   aromatic  1.391  0.020  1.391
 GW4  C17  H17   single    0.930  0.020  1.080
 GW4  C18  O1    single    1.350  0.020  1.350
 GW4  O1   C32   single    1.415  0.020  1.415
 GW4  C19  C20   aromatic  1.417  0.020  1.417
 GW4  C19  C24   aromatic  1.407  0.020  1.407
 GW4  C20  C31   single    1.485  0.020  1.485
 GW4  C20  C21   aromatic  1.396  0.020  1.396
 GW4  C21  C22   aromatic  1.381  0.020  1.381
 GW4  C21  H21   single    0.930  0.020  1.080
 GW4  C22  C23   aromatic  1.392  0.020  1.392
 GW4  C22  H22   single    0.930  0.020  1.080
 GW4  C23  C24   aromatic  1.380  0.020  1.380
 GW4  C23  H23   single    0.930  0.020  1.080
 GW4  C24  H24   single    0.930  0.020  1.080
 GW4  C25  C26   aromatic  1.395  0.020  1.395
 GW4  C25  C31   single    1.489  0.020  1.489
 GW4  C25  C30   aromatic  1.394  0.020  1.394
 GW4  C26  C27   aromatic  1.385  0.020  1.385
 GW4  C26  H26   single    0.930  0.020  1.080
 GW4  C27  C28   aromatic  1.390  0.020  1.390
 GW4  C27  H27   single    0.930  0.020  1.080
 GW4  C28  C29   aromatic  1.388  0.020  1.388
 GW4  C28  H28   single    0.930  0.020  1.080
 GW4  C29  C30   aromatic  1.387  0.020  1.387
 GW4  C29  H29   single    0.930  0.020  1.080
 GW4  C30  H30   single    0.930  0.020  1.080
 GW4  C31  O2    double    1.216  0.020  1.216
 GW4  C32  C33   single    1.520  0.020  1.520
 GW4  C32  H321  single    0.970  0.020  1.090
 GW4  C32  H322  single    0.970  0.020  1.090
 GW4  C33  H331  single    0.970  0.020  1.090
 GW4  C33  H332  single    0.970  0.020  1.090
 GW4  C34  O3    double    1.226  0.020  1.226
 GW4  C34  C35   single    1.507  0.020  1.507
 GW4  C35  H351  single    0.970  0.020  1.090
 GW4  C35  H352  single    0.970  0.020  1.090
 GW4  C35  H353  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
 GW4  C2    O    C     105.99  3.000
 GW4  C4    C    N     127.90  3.000
 GW4  N     C    O     113.02  3.000
 GW4  C4    C    O     119.08  3.000
 GW4  C1    N    C     105.34  3.000
 GW4  C33   C1   C2    129.57  3.000
 GW4  C33   C1   N     121.68  3.000
 GW4  C2    C1   N     108.75  3.000
 GW4  C3    C2   C1    134.56  3.000
 GW4  C3    C2   O     118.53  3.000
 GW4  C1    C2   O     106.90  3.000
 GW4  H33   C3   H32   107.89  3.000
 GW4  H33   C3   H31   107.78  3.000
 GW4  H32   C3   H31   107.79  3.000
 GW4  H33   C3   C2    109.83  3.000
 GW4  H32   C3   C2    111.66  3.000
 GW4  H31   C3   C2    111.73  3.000
 GW4  C9    C4   C5    119.38  3.000
 GW4  C5    C4   C     119.01  3.000
 GW4  C9    C4   C     121.61  3.000
 GW4  H5    C5   C6    120.04  3.000
 GW4  H5    C5   C4    119.70  3.000
 GW4  C6    C5   C4    120.26  3.000
 GW4  H6    C6   C7    120.16  3.000
 GW4  H6    C6   C5    119.61  3.000
 GW4  C7    C6   C5    120.23  3.000
 GW4  H7    C7   C8    120.14  3.000
 GW4  H7    C7   C6    120.16  3.000
 GW4  C8    C7   C6    119.70  3.000
 GW4  H8    C8   C9    119.48  3.000
 GW4  H8    C8   C7    120.13  3.000
 GW4  C9    C8   C7    120.39  3.000
 GW4  H9    C9   C8    119.24  3.000
 GW4  H9    C9   C4    120.71  3.000
 GW4  C8    C9   C4    120.05  3.000
 GW4  HN1   N1   C19   116.64  3.000
 GW4  HN1   N1   C10   113.78  3.000
 GW4  C19   N1   C10   125.10  3.000
 GW4  H10   C10  C12   108.26  3.000
 GW4  H10   C10  C11   107.47  3.000
 GW4  C12   C10  C11   110.66  3.000
 GW4  H10   C10  N1    108.70  3.000
 GW4  C11   C10  N1    109.75  3.000
 GW4  C12   C10  N1    111.86  3.000
 GW4  H112  C11  H111  107.17  3.000
 GW4  H112  C11  N2    108.91  3.000
 GW4  H111  C11  N2    108.91  3.000
 GW4  H112  C11  C10   110.13  3.000
 GW4  H111  C11  C10   109.21  3.000
 GW4  N2    C11  C10   112.36  3.000
 GW4  HN2   N2   C34   118.47  3.000
 GW4  HN2   N2   C11   117.38  3.000
 GW4  C34   N2   C11   123.53  3.000
 GW4  C15   C13  C14   117.67  3.000
 GW4  C15   C13  C12   121.28  3.000
 GW4  C14   C13  C12   120.88  3.000
 GW4  H14   C14  C16   119.22  3.000
 GW4  H14   C14  C13   119.32  3.000
 GW4  C16   C14  C13   121.46  3.000
 GW4  H15   C15  C17   118.47  3.000
 GW4  H15   C15  C13   119.69  3.000
 GW4  C17   C15  C13   121.84  3.000
 GW4  H16   C16  C18   119.42  3.000
 GW4  H16   C16  C14   120.40  3.000
 GW4  C18   C16  C14   120.18  3.000
 GW4  H17   C17  C18   121.56  3.000
 GW4  H17   C17  C15   118.85  3.000
 GW4  C18   C17  C15   119.59  3.000
 GW4  O1    C18  C17   124.45  3.000
 GW4  O1    C18  C16   116.30  3.000
 GW4  C17   C18  C16   119.25  3.000
 GW4  C32   O1   C18   118.85  3.000
 GW4  C24   C19  C20   117.32  3.000
 GW4  C24   C19  N1    120.99  3.000
 GW4  C20   C19  N1    121.69  3.000
 GW4  C31   C20  C21   116.44  3.000
 GW4  C21   C20  C19   119.88  3.000
 GW4  C31   C20  C19   123.67  3.000
 GW4  H21   C21  C22   119.54  3.000
 GW4  H21   C21  C20   118.54  3.000
 GW4  C22   C21  C20   121.91  3.000
 GW4  H22   C22  C23   121.08  3.000
 GW4  H22   C22  C21   120.66  3.000
 GW4  C23   C22  C21   118.26  3.000
 GW4  H23   C23  C24   118.81  3.000
 GW4  H23   C23  C22   120.06  3.000
 GW4  C24   C23  C22   121.13  3.000
 GW4  H24   C24  C23   118.75  3.000
 GW4  H24   C24  C19   119.81  3.000
 GW4  C23   C24  C19   121.41  3.000
 GW4  C31   C25  C30   120.68  3.000
 GW4  C30   C25  C26   119.50  3.000
 GW4  C31   C25  C26   119.74  3.000
 GW4  H26   C26  C27   120.06  3.000
 GW4  H26   C26  C25   119.78  3.000
 GW4  C27   C26  C25   120.14  3.000
 GW4  H27   C27  C28   119.99  3.000
 GW4  H27   C27  C26   119.92  3.000
 GW4  C28   C27  C26   120.09  3.000
 GW4  H28   C28  C29   120.02  3.000
 GW4  H28   C28  C27   119.92  3.000
 GW4  C29   C28  C27   120.06  3.000
 GW4  H29   C29  C30   119.94  3.000
 GW4  H29   C29  C28   120.13  3.000
 GW4  C30   C29  C28   119.93  3.000
 GW4  H30   C30  C29   119.67  3.000
 GW4  H30   C30  C25   120.05  3.000
 GW4  C29   C30  C25   120.26  3.000
 GW4  O2    C31  C25   120.13  3.000
 GW4  O2    C31  C20   121.00  3.000
 GW4  C25   C31  C20   118.71  3.000
 GW4  H322  C32  H321  107.73  3.000
 GW4  H322  C32  C33   110.13  3.000
 GW4  H321  C32  C33   110.00  3.000
 GW4  H322  C32  O1    110.53  3.000
 GW4  H321  C32  O1    110.89  3.000
 GW4  C33   C32  O1    107.58  3.000
 GW4  H332  C33  H331  107.22  3.000
 GW4  H332  C33  C32   109.34  3.000
 GW4  H331  C33  C32   109.78  3.000
 GW4  H332  C33  C1    109.39  3.000
 GW4  H331  C33  C1    109.97  3.000
 GW4  C32   C33  C1    111.06  3.000
 GW4  O3    C34  C35   121.52  3.000
 GW4  C35   C34  N2    115.58  3.000
 GW4  O3    C34  N2    122.90  3.000
 GW4  H353  C35  H352  108.39  3.000
 GW4  H353  C35  H351  108.80  3.000
 GW4  H352  C35  H351  107.31  3.000
 GW4  H353  C35  C34   113.76  3.000
 GW4  H352  C35  C34   108.61  3.000
 GW4  H351  C35  C34   109.76  3.000
 GW4  H122  C12  H121  106.93  3.000
 GW4  H122  C12  C13   110.63  3.000
 GW4  H121  C12  C13   110.49  3.000
 GW4  H122  C12  C10   108.66  3.000
 GW4  H121  C12  C10   108.80  3.000
 GW4  C13   C12  C10   111.21  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
 GW4  CONST_01  C9    C4   C    O       0.00   0.0  0
 GW4  CONST_02  C5    C4   C    O     180.00   0.0  0
 GW4  CONST_03  C1    N    C    O       0.00   0.0  0
 GW4  CONST_04  N     C1   C2   O       0.00   0.0  0
 GW4  CONST_05  C1    C2   O    C       0.00   0.0  0
 GW4  CONST_06  C8    C9   C4   C     180.00   0.0  0
 GW4  CONST_07  C6    C5   C4   C     180.00   0.0  0
 GW4  CONST_08  C2    C1   N    C       0.00   0.0  0
 GW4  CONST_09  C2    O    C    N       0.00   0.0  0
 GW4  CONST_10  C9    C4   C    N     180.00   0.0  0
 GW4  CONST_11  C5    C4   C    N       0.00   0.0  0
 GW4  CONST_12  C4    C    N    C1    180.00   0.0  0
 GW4  CONST_13  C4    C    O    C2    180.00   0.0  0
 GW4  CONST_14  C7    C8   C9   C4      0.00   0.0  0
 GW4  CONST_15  C7    C6   C5   C4      0.00   0.0  0
 GW4  CONST_16  C8    C9   C4   C5      0.00   0.0  0
 GW4  CONST_17  C8    C7   C6   C5      0.00   0.0  0
 GW4  CONST_18  C9    C4   C5   C6      0.00   0.0  0
 GW4  CONST_19  C9    C8   C7   C6      0.00   0.0  0
 GW4  CONST_20  C18   C16  C14  C13     0.00   0.0  0
 GW4  CONST_21  C18   C17  C15  C13     0.00   0.0  0
 GW4  CONST_22  C17   C15  C13  C14     0.00   0.0  0
 GW4  CONST_23  C17   C18  C16  C14     0.00   0.0  0
 GW4  CONST_24  C16   C14  C13  C15     0.00   0.0  0
 GW4  CONST_25  C16   C18  C17  C15     0.00   0.0  0
 GW4  CONST_26  C22   C21  C20  C19     0.00   0.0  0
 GW4  CONST_27  C22   C23  C24  C19     0.00   0.0  0
 GW4  CONST_28  C23   C24  C19  C20     0.00   0.0  0
 GW4  CONST_29  C23   C22  C21  C20     0.00   0.0  0
 GW4  CONST_30  C24   C19  C20  C21     0.00   0.0  0
 GW4  CONST_31  C24   C23  C22  C21     0.00   0.0  0
 GW4  CONST_32  C28   C27  C26  C25     0.00   0.0  0
 GW4  CONST_33  C28   C29  C30  C25     0.00   0.0  0
 GW4  CONST_34  C29   C30  C25  C26     0.00   0.0  0
 GW4  CONST_35  C29   C28  C27  C26     0.00   0.0  0
 GW4  CONST_36  C30   C25  C26  C27     0.00   0.0  0
 GW4  CONST_37  C30   C29  C28  C27     0.00   0.0  0
 GW4  CONST_38  C33   C1   C2   O     180.00   0.0  0
 GW4  CONST_39  C3    C2   O    C     180.00   0.0  0
 GW4  CONST_40  C33   C1   N    C     180.00   0.0  0
 GW4  CONST_41  C3    C2   C1   N     180.00   0.0  0
 GW4  CONST_42  C21   C20  C19  N1    180.00   0.0  0
 GW4  CONST_43  C23   C24  C19  N1    180.00   0.0  0
 GW4  CONST_44  C16   C14  C13  C12   180.00   0.0  0
 GW4  CONST_45  C17   C15  C13  C12   180.00   0.0  0
 GW4  CONST_46  O1    C18  C16  C14   180.00   0.0  0
 GW4  CONST_47  O1    C18  C17  C15   180.00   0.0  0
 GW4  CONST_48  C31   C20  C21  C22   180.00   0.0  0
 GW4  CONST_49  C31   C20  C19  C24   180.00   0.0  0
 GW4  CONST_50  C31   C25  C26  C27   180.00   0.0  0
 GW4  CONST_51  C31   C25  C30  C29   180.00   0.0  0
 GW4  CONST_52  H9    C9   C4   C       0.00   0.0  0
 GW4  CONST_53  H5    C5   C4   C       0.00   0.0  0
 GW4  CONST_54  H8    C8   C9   C4    180.00   0.0  0
 GW4  CONST_55  H6    C6   C5   C4    180.00   0.0  0
 GW4  CONST_56  H7    C7   C6   C5    180.00   0.0  0
 GW4  CONST_57  H16   C16  C14  C13   180.00   0.0  0
 GW4  CONST_58  H17   C17  C15  C13   180.00   0.0  0
 GW4  CONST_59  H15   C15  C13  C14   180.00   0.0  0
 GW4  CONST_60  H14   C14  C13  C15   180.00   0.0  0
 GW4  CONST_61  H21   C21  C20  C19   180.00   0.0  0
 GW4  CONST_62  H23   C23  C24  C19   180.00   0.0  0
 GW4  CONST_63  H24   C24  C19  C20   180.00   0.0  0
 GW4  CONST_64  H22   C22  C21  C20   180.00   0.0  0
 GW4  CONST_65  H27   C27  C26  C25   180.00   0.0  0
 GW4  CONST_66  H29   C29  C30  C25   180.00   0.0  0
 GW4  CONST_67  H30   C30  C25  C26   180.00   0.0  0
 GW4  CONST_68  H28   C28  C27  C26   180.00   0.0  0
 GW4  CONST_69  H26   C26  C27  C28   180.00   0.0  0
 GW4  CONST_72  HN1   N1   C19  C20     0.00   0.0  0
 GW4  CONST_73  O3    C34  N2   C11     0.00   0.0  0
 GW4  CONST_74  C35   C34  N2   C11   180.00   0.0  0
 GW4  CONST_75  HN2   N2   C34  C35     0.00   0.0  0
 GW4  Var_01    C25   C31  C20  C19    49.10  30.0  2
 GW4  Var_02    C26   C25  C31  C20  -154.83  30.0  2
 GW4  Var_03    C32   C33  C1   N      70.41  30.0  2
 GW4  Var_04    C14   C13  C12  C10    87.63  30.0  2
 GW4  Var_05    H31   C3   C2   O     -64.03  30.0  2
 GW4  Var_06    O1    C32  C33  C1   -175.43  30.0  2
 GW4  Var_07    C33   C32  O1   C18   176.92  30.0  3
 GW4  Var_08    C34   N2   C11  C10   -91.80  30.0  3
 GW4  Var_09    H351  C35  C34  N2    130.43  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
 GW4  chir_01  C10  N1  C12  C11  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
 GW4  plan-1  O    0.020
 GW4  plan-1  C    0.020
 GW4  plan-1  N    0.020
 GW4  plan-1  C1   0.020
 GW4  plan-1  C2   0.020
 GW4  plan-1  C3   0.020
 GW4  plan-1  C4   0.020
 GW4  plan-1  C33  0.020
 GW4  plan-2  C    0.020
 GW4  plan-2  C4   0.020
 GW4  plan-2  C5   0.020
 GW4  plan-2  C6   0.020
 GW4  plan-2  C7   0.020
 GW4  plan-2  C8   0.020
 GW4  plan-2  C9   0.020
 GW4  plan-2  H5   0.020
 GW4  plan-2  H6   0.020
 GW4  plan-2  H7   0.020
 GW4  plan-2  H8   0.020
 GW4  plan-2  H9   0.020
 GW4  plan-3  C13  0.020
 GW4  plan-3  C14  0.020
 GW4  plan-3  C15  0.020
 GW4  plan-3  C16  0.020
 GW4  plan-3  C17  0.020
 GW4  plan-3  C18  0.020
 GW4  plan-3  O1   0.020
 GW4  plan-3  H14  0.020
 GW4  plan-3  H15  0.020
 GW4  plan-3  H16  0.020
 GW4  plan-3  H17  0.020
 GW4  plan-3  C12  0.020
 GW4  plan-4  N1   0.020
 GW4  plan-4  C19  0.020
 GW4  plan-4  C20  0.020
 GW4  plan-4  C21  0.020
 GW4  plan-4  C22  0.020
 GW4  plan-4  C23  0.020
 GW4  plan-4  C24  0.020
 GW4  plan-4  C31  0.020
 GW4  plan-4  H21  0.020
 GW4  plan-4  H22  0.020
 GW4  plan-4  H23  0.020
 GW4  plan-4  H24  0.020
 GW4  plan-5  C25  0.020
 GW4  plan-5  C26  0.020
 GW4  plan-5  C27  0.020
 GW4  plan-5  C28  0.020
 GW4  plan-5  C29  0.020
 GW4  plan-5  C30  0.020
 GW4  plan-5  C31  0.020
 GW4  plan-5  H26  0.020
 GW4  plan-5  H27  0.020
 GW4  plan-5  H28  0.020
 GW4  plan-5  H29  0.020
 GW4  plan-5  H30  0.020
 GW4  plan-6  C11  0.020
 GW4  plan-6  N2   0.020
 GW4  plan-6  C34  0.020
 GW4  plan-6  C35  0.020
 GW4  plan-6  O3   0.020
 GW4  plan-6  HN2  0.020
 GW4  plan-7  N1   0.020
 GW4  plan-7  C10  0.020
 GW4  plan-7  C19  0.020
 GW4  plan-7  HN1  0.020
 GW4  plan-8  C20  0.020
 GW4  plan-8  C25  0.020
 GW4  plan-8  C31  0.020
 GW4  plan-8  O2   0.020

