# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 02:42:58 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2ncnc(N3CCC[C@H](C3)c4ccccc4)c2cc1OCCc5ccc6ccccc6n5
#
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
 PFW  PFW  7-methoxy-4-[(3S)-3-phenylpiperidin-1-yl]-6-[2-(quinolin-2-yl)ethoxy]quinazoline  ligand  67  37  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PFW
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
 PFW  C1    C  CR6   0   0.331  -2.5400  -3.3815   0.7738
 PFW  C2    C  CR6   0   0.345  -1.5315  -2.4325   0.4085
 PFW  C3    C  CR16  0  -0.458  -1.8596  -1.3591  -0.3726
 PFW  C4    C  CR16  0  -0.467  -3.8166  -3.2363   0.2989
 PFW  C5    C  CR66  0   0.239  -4.1585  -2.1417  -0.5255
 PFW  C6    C  CR66  0  -0.007  -3.1898  -1.1637  -0.8136
 PFW  C7    C  CR6   0   0.502  -3.6303  -0.0614  -1.6132
 PFW  N8    N  N     0  -0.468  -4.8269  -0.0861  -2.1715
 PFW  C9    C  CR16  0   0.030  -5.6396  -1.1050  -1.8715
 PFW  N10   N  N     0  -0.458  -5.4079  -2.0925  -1.0527
 PFW  N11   N  NT    0  -0.492  -2.8211   1.0091  -1.8590
 PFW  C12   C  CH2   0  -0.298  -3.1056   1.8878  -2.9822
 PFW  C13   C  CH2   0  -0.442  -1.7943   2.4444  -3.5211
 PFW  C14   C  CH2   0  -0.422  -0.9870   3.1481  -2.4362
 PFW  C15   C  CH1   0  -0.359  -0.7866   2.2311  -1.2269
 PFW  C16   C  CH2   0  -0.312  -2.1459   1.7022  -0.7693
 PFW  C17   C  CR6   0   0.201  -0.0627   2.8958  -0.0854
 PFW  C18   C  CR16  0  -0.326  -0.5114   4.0980   0.4612
 PFW  C19   C  CR16  0  -0.237   0.1549   4.6857   1.5280
 PFW  C20   C  CR16  0  -0.273   1.2852   4.0829   2.0671
 PFW  C21   C  CR16  0  -0.236   1.7404   2.8859   1.5320
 PFW  C22   C  CR16  0  -0.346   1.0676   2.2999   0.4677
 PFW  O23   O  O2    0  -0.452  -2.1153  -4.3749   1.5573
 PFW  O24   O  O2    0  -0.467  -0.3085  -2.7077   0.8835
 PFW  C25   C  CH3   0  -0.441  -3.0536  -5.3532   1.9676
 PFW  C26   C  CH2   0  -0.176   0.7379  -1.7764   0.6563
 PFW  C27   C  CH2   0  -0.531   1.9470  -2.2890   1.4126
 PFW  C28   C  CR6   0   0.237   3.1342  -1.3719   1.3356
 PFW  N29   N  N     0  -0.475   3.1904  -0.5028   0.3617
 PFW  C30   C  CR16  0  -0.184   5.2428  -0.6697   2.2410
 PFW  C31   C  CR16  0  -0.321   4.1581  -1.4908   2.3105
 PFW  C32   C  CR66  0   0.080   5.3287   0.2814   1.1989
 PFW  C33   C  CR66  0   0.205   4.2632   0.3219   0.2684
 PFW  C34   C  CR16  0  -0.289   4.3164   1.2527  -0.7925
 PFW  C35   C  CR16  0  -0.256   5.3816   2.1052  -0.9112
 PFW  C36   C  CR16  0  -0.257   6.4399   2.0677   0.0198
 PFW  C37   C  CR16  0  -0.313   6.4145   1.1720   1.0550
 PFW  H3    H  HCR6  0   0.294  -1.0900  -0.6728  -0.6940
 PFW  H4    H  HCR6  0   0.286  -4.5921  -3.9566   0.5211
 PFW  H9    H  HCR6  0   0.246  -6.6136  -1.0818  -2.3506
 PFW  H12   H  HCH2  0   0.259  -3.6249   1.3270  -3.7555
 PFW  H12A  H  HCH2  0   0.220  -3.7688   2.7076  -2.6754
 PFW  H13   H  HCH2  0   0.226  -1.2086   1.6224  -3.9419
 PFW  H13A  H  HCH2  0   0.242  -2.0087   3.1351  -4.3389
 PFW  H14   H  HCH2  0   0.247  -0.0185   3.4682  -2.8263
 PFW  H14A  H  HCH2  0   0.224  -1.5145   4.0552  -2.1243
 PFW  H15   H  HCH1  0   0.248  -0.1910   1.3694  -1.5527
 PFW  H16   H  HCH2  0   0.249  -2.7737   2.5449  -0.4460
 PFW  H16A  H  HCH2  0   0.277  -2.0411   1.0527   0.0962
 PFW  H18   H  HCR6  0   0.248  -1.3881   4.5893   0.0551
 PFW  H19   H  HCR6  0   0.254  -0.2077   5.6198   1.9377
 PFW  H20   H  HCR6  0   0.253   1.8074   4.5452   2.8949
 PFW  H21   H  HCR6  0   0.245   2.6223   2.4054   1.9376
 PFW  H22   H  HCR6  0   0.255   1.4330   1.3634   0.0619
 PFW  H25   H  HCH3  0   0.235  -3.8701  -4.9116   2.5440
 PFW  H25A  H  HCH3  0   0.235  -3.4717  -5.8958   1.1164
 PFW  H25B  H  HCH3  0   0.266  -2.5119  -6.0519   2.5992
 PFW  H26   H  HCH2  0   0.235   0.9507  -1.6887  -0.4128
 PFW  H26A  H  HCH2  0   0.225   0.4495  -0.7851   1.0245
 PFW  H27   H  HCH2  0   0.264   1.6831  -2.4439   2.4617
 PFW  H27A  H  HCH2  0   0.275   2.2379  -3.2705   1.0232
 PFW  H30   H  HCR6  0   0.271   6.0365  -0.7359   2.9751
 PFW  H31   H  HCR6  0   0.268   4.0634  -2.2262   3.0984
 PFW  H34   H  HCR6  0   0.257   3.5018   1.2742  -1.5044
 PFW  H35   H  HCR6  0   0.263   5.4147   2.8156  -1.7268
 PFW  H36   H  HCR6  0   0.262   7.2733   2.7488  -0.0898
 PFW  H37   H  HCR6  0   0.262   7.2256   1.1351   1.7720

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
 PFW  O23  C1    single    1.335  0.020  1.335
 PFW  C2   C1    aromatic  1.432  0.020  1.432
 PFW  C1   C4    aromatic  1.370  0.020  1.370
 PFW  O24  C2    single    1.341  0.020  1.341
 PFW  C2   C3    aromatic  1.368  0.020  1.368
 PFW  C3   C6    aromatic  1.415  0.020  1.415
 PFW  C3   H3    single    0.930  0.020  1.080
 PFW  C4   C5    aromatic  1.412  0.020  1.412
 PFW  C4   H4    single    0.930  0.020  1.080
 PFW  C6   C5    aromatic  1.406  0.020  1.406
 PFW  C5   N10   aromatic  1.357  0.020  1.357
 PFW  C6   C7    aromatic  1.431  0.020  1.431
 PFW  N11  C7    single    1.364  0.020  1.364
 PFW  C7   N8    aromatic  1.321  0.020  1.321
 PFW  N8   C9    aromatic  1.337  0.020  1.337
 PFW  N10  C9    aromatic  1.304  0.020  1.304
 PFW  C9   H9    single    0.930  0.020  1.080
 PFW  C16  N11   single    1.457  0.020  1.457
 PFW  N11  C12   single    1.454  0.020  1.454
 PFW  C13  C12   single    1.523  0.020  1.523
 PFW  C12  H12   single    0.970  0.020  1.090
 PFW  C12  H12A  single    0.970  0.020  1.090
 PFW  C14  C13   single    1.524  0.020  1.524
 PFW  C13  H13   single    0.970  0.020  1.090
 PFW  C13  H13A  single    0.970  0.020  1.090
 PFW  C15  C14   single    1.531  0.020  1.531
 PFW  C14  H14   single    0.970  0.020  1.090
 PFW  C14  H14A  single    0.970  0.020  1.090
 PFW  C17  C15   single    1.506  0.020  1.506
 PFW  C15  C16   single    1.529  0.020  1.529
 PFW  C15  H15   single    0.970  0.020  1.090
 PFW  C16  H16   single    0.970  0.020  1.090
 PFW  C16  H16A  single    0.970  0.020  1.090
 PFW  C18  C17   aromatic  1.395  0.020  1.395
 PFW  C17  C22   aromatic  1.392  0.020  1.392
 PFW  C19  C18   aromatic  1.388  0.020  1.388
 PFW  C18  H18   single    0.930  0.020  1.080
 PFW  C19  C20   aromatic  1.390  0.020  1.390
 PFW  C19  H19   single    0.930  0.020  1.080
 PFW  C20  C21   aromatic  1.388  0.020  1.388
 PFW  C20  H20   single    0.930  0.020  1.080
 PFW  C21  C22   aromatic  1.389  0.020  1.389
 PFW  C21  H21   single    0.930  0.020  1.080
 PFW  C22  H22   single    0.930  0.020  1.080
 PFW  O23  C25   single    1.416  0.020  1.416
 PFW  C26  O24   single    1.419  0.020  1.419
 PFW  C25  H25   single    0.970  0.020  1.090
 PFW  C25  H25A  single    0.970  0.020  1.090
 PFW  C25  H25B  single    0.970  0.020  1.090
 PFW  C27  C26   single    1.515  0.020  1.515
 PFW  C26  H26   single    0.970  0.020  1.090
 PFW  C26  H26A  single    0.970  0.020  1.090
 PFW  C28  C27   single    1.502  0.020  1.502
 PFW  C27  H27   single    0.970  0.020  1.090
 PFW  C27  H27A  single    0.970  0.020  1.090
 PFW  N29  C28   aromatic  1.306  0.020  1.306
 PFW  C31  C28   aromatic  1.419  0.020  1.419
 PFW  C33  N29   aromatic  1.356  0.020  1.356
 PFW  C32  C30   aromatic  1.413  0.020  1.413
 PFW  C30  C31   aromatic  1.362  0.020  1.362
 PFW  C30  H30   single    0.930  0.020  1.080
 PFW  C31  H31   single    0.930  0.020  1.080
 PFW  C37  C32   aromatic  1.412  0.020  1.412
 PFW  C32  C33   aromatic  1.415  0.020  1.415
 PFW  C34  C33   aromatic  1.412  0.020  1.412
 PFW  C35  C34   aromatic  1.369  0.020  1.369
 PFW  C34  H34   single    0.930  0.020  1.080
 PFW  C36  C35   aromatic  1.410  0.020  1.410
 PFW  C35  H35   single    0.930  0.020  1.080
 PFW  C36  C37   aromatic  1.369  0.020  1.369
 PFW  C36  H36   single    0.930  0.020  1.080
 PFW  C37  H37   single    0.930  0.020  1.080

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
 PFW  O23   C1   C4    125.38  3.000
 PFW  C4    C1   C2    119.84  3.000
 PFW  O23   C1   C2    114.76  3.000
 PFW  O24   C2   C3    125.62  3.000
 PFW  C3    C2   C1    119.79  3.000
 PFW  O24   C2   C1    114.58  3.000
 PFW  H3    C3   C6    119.30  3.000
 PFW  H3    C3   C2    119.85  3.000
 PFW  C6    C3   C2    120.80  3.000
 PFW  H4    C4   C5    117.55  3.000
 PFW  H4    C4   C1    121.77  3.000
 PFW  C5    C4   C1    120.67  3.000
 PFW  N10   C5   C6    121.97  3.000
 PFW  N10   C5   C4    118.54  3.000
 PFW  C6    C5   C4    119.46  3.000
 PFW  C7    C6   C5    115.98  3.000
 PFW  C7    C6   C3    124.73  3.000
 PFW  C5    C6   C3    119.19  3.000
 PFW  N11   C7   N8    118.42  3.000
 PFW  N8    C7   C6    120.04  3.000
 PFW  N11   C7   C6    121.50  3.000
 PFW  C9    N8   C7    118.04  3.000
 PFW  H9    C9   N10   116.92  3.000
 PFW  H9    C9   N8    115.46  3.000
 PFW  N10   C9   N8    127.59  3.000
 PFW  C9    N10  C5    115.79  3.000
 PFW  C16   N11  C12   112.38  3.000
 PFW  C12   N11  C7    119.82  3.000
 PFW  C16   N11  C7    120.88  3.000
 PFW  H12A  C12  H12   107.17  3.000
 PFW  H12A  C12  C13   110.25  3.000
 PFW  H12   C12  C13   110.37  3.000
 PFW  H12A  C12  N11   110.70  3.000
 PFW  H12   C12  N11   109.33  3.000
 PFW  C13   C12  N11   109.01  3.000
 PFW  H13A  C13  H13   107.00  3.000
 PFW  H13A  C13  C14   110.18  3.000
 PFW  H13   C13  C14   109.71  3.000
 PFW  H13A  C13  C12   109.10  3.000
 PFW  H13   C13  C12   108.82  3.000
 PFW  C14   C13  C12   111.89  3.000
 PFW  H14A  C14  H14   106.63  3.000
 PFW  H14A  C14  C15   109.53  3.000
 PFW  H14   C14  C15   109.98  3.000
 PFW  H14A  C14  C13   109.27  3.000
 PFW  H14   C14  C13   110.54  3.000
 PFW  C15   C14  C13   110.79  3.000
 PFW  H15   C15  C17   108.11  3.000
 PFW  H15   C15  C16   107.45  3.000
 PFW  C17   C15  C16   110.68  3.000
 PFW  H15   C15  C14   107.88  3.000
 PFW  C16   C15  C14   109.11  3.000
 PFW  C17   C15  C14   113.40  3.000
 PFW  H16A  C16  H16   106.19  3.000
 PFW  H16A  C16  C15   111.06  3.000
 PFW  H16   C16  C15   109.31  3.000
 PFW  H16A  C16  N11   110.84  3.000
 PFW  H16   C16  N11   108.65  3.000
 PFW  C15   C16  N11   110.66  3.000
 PFW  C22   C17  C18   118.32  3.000
 PFW  C22   C17  C15   120.15  3.000
 PFW  C18   C17  C15   121.52  3.000
 PFW  H18   C18  C19   118.97  3.000
 PFW  H18   C18  C17   120.26  3.000
 PFW  C19   C18  C17   120.77  3.000
 PFW  H19   C19  C20   120.00  3.000
 PFW  H19   C19  C18   119.69  3.000
 PFW  C20   C19  C18   120.32  3.000
 PFW  H20   C20  C21   120.33  3.000
 PFW  H20   C20  C19   120.25  3.000
 PFW  C21   C20  C19   119.42  3.000
 PFW  H21   C21  C22   119.62  3.000
 PFW  H21   C21  C20   120.35  3.000
 PFW  C22   C21  C20   120.03  3.000
 PFW  H22   C22  C21   119.21  3.000
 PFW  H22   C22  C17   119.65  3.000
 PFW  C21   C22  C17   121.14  3.000
 PFW  C25   O23  C1    118.25  3.000
 PFW  C26   O24  C2    118.77  3.000
 PFW  H25B  C25  H25A  108.93  3.000
 PFW  H25B  C25  H25   109.01  3.000
 PFW  H25A  C25  H25   109.01  3.000
 PFW  H25B  C25  O23   106.39  3.000
 PFW  H25A  C25  O23   111.77  3.000
 PFW  H25   C25  O23   111.64  3.000
 PFW  H26A  C26  H26   107.88  3.000
 PFW  H26A  C26  C27   110.38  3.000
 PFW  H26   C26  C27   111.08  3.000
 PFW  H26A  C26  O24   110.22  3.000
 PFW  H26   C26  O24   110.65  3.000
 PFW  C27   C26  O24   106.64  3.000
 PFW  H27A  C27  H27   106.17  3.000
 PFW  H27A  C27  C28   108.60  3.000
 PFW  H27   C27  C28   109.06  3.000
 PFW  H27A  C27  C26   109.73  3.000
 PFW  H27   C27  C26   109.53  3.000
 PFW  C28   C27  C26   113.48  3.000
 PFW  C31   C28  N29   122.47  3.000
 PFW  C31   C28  C27   118.95  3.000
 PFW  N29   C28  C27   118.58  3.000
 PFW  C33   N29  C28   119.33  3.000
 PFW  H30   C30  C32   119.75  3.000
 PFW  H30   C30  C31   120.80  3.000
 PFW  C32   C30  C31   119.45  3.000
 PFW  H31   C31  C30   121.10  3.000
 PFW  H31   C31  C28   119.61  3.000
 PFW  C30   C31  C28   119.28  3.000
 PFW  C37   C32  C33   119.60  3.000
 PFW  C33   C32  C30   117.27  3.000
 PFW  C37   C32  C30   123.12  3.000
 PFW  C34   C33  C32   118.97  3.000
 PFW  C34   C33  N29   118.83  3.000
 PFW  C32   C33  N29   122.19  3.000
 PFW  H34   C34  C35   121.07  3.000
 PFW  H34   C34  C33   118.62  3.000
 PFW  C35   C34  C33   120.31  3.000
 PFW  H35   C35  C36   119.48  3.000
 PFW  H35   C35  C34   119.86  3.000
 PFW  C36   C35  C34   120.66  3.000
 PFW  H36   C36  C37   120.19  3.000
 PFW  H36   C36  C35   119.64  3.000
 PFW  C37   C36  C35   120.18  3.000
 PFW  H37   C37  C36   120.58  3.000
 PFW  H37   C37  C32   119.15  3.000
 PFW  C36   C37  C32   120.27  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
 PFW  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 PFW  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 PFW  CONST_03  N10  C5   C4   C1    180.00   0.0  0
 PFW  CONST_04  C5   C4   C1   C2      0.00   0.0  0
 PFW  CONST_05  C5   C6   C3   C2      0.00   0.0  0
 PFW  CONST_06  C7   C6   C3   C2    180.00   0.0  0
 PFW  CONST_07  C4   C1   C2   C3      0.00   0.0  0
 PFW  CONST_08  C4   C5   C6   C3      0.00   0.0  0
 PFW  CONST_09  N10  C5   C6   C3    180.00   0.0  0
 PFW  CONST_10  N8   C7   C6   C3    180.00   0.0  0
 PFW  CONST_11  C7   C6   C5   C4    180.00   0.0  0
 PFW  CONST_12  C9   N10  C5   C4    180.00   0.0  0
 PFW  CONST_13  N8   C7   C6   C5      0.00   0.0  0
 PFW  CONST_14  N8   C9   N10  C5      0.00   0.0  0
 PFW  CONST_15  C9   N10  C5   C6      0.00   0.0  0
 PFW  CONST_16  C9   N8   C7   C6      0.00   0.0  0
 PFW  CONST_17  N10  C5   C6   C7      0.00   0.0  0
 PFW  CONST_18  N10  C9   N8   C7      0.00   0.0  0
 PFW  CONST_19  C20  C19  C18  C17     0.00   0.0  0
 PFW  CONST_20  C20  C21  C22  C17     0.00   0.0  0
 PFW  CONST_21  C21  C22  C17  C18     0.00   0.0  0
 PFW  CONST_22  C21  C20  C19  C18     0.00   0.0  0
 PFW  CONST_23  C22  C17  C18  C19     0.00   0.0  0
 PFW  CONST_24  C22  C21  C20  C19     0.00   0.0  0
 PFW  CONST_25  C32  C33  N29  C28     0.00   0.0  0
 PFW  CONST_26  C34  C33  N29  C28   180.00   0.0  0
 PFW  CONST_27  C32  C30  C31  C28     0.00   0.0  0
 PFW  CONST_28  C30  C31  C28  N29     0.00   0.0  0
 PFW  CONST_29  C30  C32  C33  N29     0.00   0.0  0
 PFW  CONST_30  C37  C32  C33  N29   180.00   0.0  0
 PFW  CONST_31  C35  C34  C33  N29   180.00   0.0  0
 PFW  CONST_32  C36  C37  C32  C30   180.00   0.0  0
 PFW  CONST_33  C34  C33  C32  C30   180.00   0.0  0
 PFW  CONST_34  C33  N29  C28  C31     0.00   0.0  0
 PFW  CONST_35  C37  C32  C30  C31   180.00   0.0  0
 PFW  CONST_36  C33  C32  C30  C31     0.00   0.0  0
 PFW  CONST_37  C35  C36  C37  C32     0.00   0.0  0
 PFW  CONST_38  C35  C34  C33  C32     0.00   0.0  0
 PFW  CONST_39  C36  C37  C32  C33     0.00   0.0  0
 PFW  CONST_40  C36  C35  C34  C33     0.00   0.0  0
 PFW  CONST_41  C37  C32  C33  C34     0.00   0.0  0
 PFW  CONST_42  C37  C36  C35  C34     0.00   0.0  0
 PFW  CONST_43  N11  C7   C6   C3      0.00   0.0  0
 PFW  CONST_44  N11  C7   C6   C5    180.00   0.0  0
 PFW  CONST_45  N11  C7   N8   C9    180.00   0.0  0
 PFW  CONST_46  C19  C18  C17  C15   180.00   0.0  0
 PFW  CONST_47  C21  C22  C17  C15   180.00   0.0  0
 PFW  CONST_48  O23  C1   C2   C3    180.00   0.0  0
 PFW  CONST_49  O24  C2   C1   C4    180.00   0.0  0
 PFW  CONST_50  O23  C1   C4   C5    180.00   0.0  0
 PFW  CONST_51  O24  C2   C3   C6    180.00   0.0  0
 PFW  CONST_52  C33  N29  C28  C27   180.00   0.0  0
 PFW  CONST_53  C30  C31  C28  C27   180.00   0.0  0
 PFW  CONST_54  H3   C3   C2   C1    180.00   0.0  0
 PFW  CONST_55  H4   C4   C1   C2    180.00   0.0  0
 PFW  CONST_56  H9   C9   N10  C5    180.00   0.0  0
 PFW  CONST_57  H18  C18  C17  C15     0.00   0.0  0
 PFW  CONST_58  H22  C22  C17  C15     0.00   0.0  0
 PFW  CONST_59  H19  C19  C18  C17   180.00   0.0  0
 PFW  CONST_60  H21  C21  C22  C17   180.00   0.0  0
 PFW  CONST_61  H20  C20  C19  C18   180.00   0.0  0
 PFW  CONST_62  H30  C30  C31  C28   180.00   0.0  0
 PFW  CONST_63  H31  C31  C28  N29   180.00   0.0  0
 PFW  CONST_64  H34  C34  C33  N29     0.00   0.0  0
 PFW  CONST_65  H37  C37  C32  C30     0.00   0.0  0
 PFW  CONST_66  H36  C36  C37  C32   180.00   0.0  0
 PFW  CONST_67  H35  C35  C34  C33   180.00   0.0  0
 PFW  Var_01    C16  N11  C7   C6    -50.83  30.0  1
 PFW  Var_02    C15  C16  N11  C7    146.78  30.0  1
 PFW  Var_03    C13  C12  N11  C7   -148.48  30.0  1
 PFW  Var_04    C14  C13  C12  N11   -55.59  30.0  1
 PFW  Var_05    C15  C14  C13  C12    53.33  30.0  1
 PFW  Var_06    N29  C28  C27  C26   -20.74  30.0  2
 PFW  Var_07    C27  C26  O24  C2    174.72  30.0  1
 PFW  Var_08    C28  C27  C26  O24  -176.93  30.0  2
 PFW  Var_09    H25  C25  O23  C1    -60.48  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
 PFW  chir_01  C15  C14  C17  C16  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
 PFW  plan-1  C15  0.020
 PFW  plan-1  C17  0.020
 PFW  plan-1  C18  0.020
 PFW  plan-1  C19  0.020
 PFW  plan-1  C20  0.020
 PFW  plan-1  C21  0.020
 PFW  plan-1  C22  0.020
 PFW  plan-1  H18  0.020
 PFW  plan-1  H19  0.020
 PFW  plan-1  H20  0.020
 PFW  plan-1  H21  0.020
 PFW  plan-1  H22  0.020
 PFW  plan-2  C1   0.020
 PFW  plan-2  C2   0.020
 PFW  plan-2  C3   0.020
 PFW  plan-2  C4   0.020
 PFW  plan-2  C5   0.020
 PFW  plan-2  C6   0.020
 PFW  plan-2  C7   0.020
 PFW  plan-2  N8   0.020
 PFW  plan-2  C9   0.020
 PFW  plan-2  N10  0.020
 PFW  plan-2  N11  0.020
 PFW  plan-2  O23  0.020
 PFW  plan-2  O24  0.020
 PFW  plan-2  H3   0.020
 PFW  plan-2  H4   0.020
 PFW  plan-2  H9   0.020
 PFW  plan-3  C27  0.020
 PFW  plan-3  C28  0.020
 PFW  plan-3  N29  0.020
 PFW  plan-3  C30  0.020
 PFW  plan-3  C31  0.020
 PFW  plan-3  C32  0.020
 PFW  plan-3  C33  0.020
 PFW  plan-3  C34  0.020
 PFW  plan-3  C35  0.020
 PFW  plan-3  C36  0.020
 PFW  plan-3  C37  0.020
 PFW  plan-3  H30  0.020
 PFW  plan-3  H31  0.020
 PFW  plan-3  H34  0.020
 PFW  plan-3  H35  0.020
 PFW  plan-3  H36  0.020
 PFW  plan-3  H37  0.020

