# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:33:48 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3C)[S](N)(=O)=O)c1OC(C)C
#
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
 F1N  F1N  N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(2-methyl-4-sulfamoylphenoxy)acetamide  ligand  70  36  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F1N
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
 F1N  C31   C   CH1   0   0.013  -4.7166  -2.5467  -0.4211
 F1N  C28   C   CR6   0   0.330  -7.1621  -0.4088  -1.1186
 F1N  C27   C   CR16  0  -0.360  -7.5175   0.9176  -1.3374
 F1N  C26   C   CR6   0  -0.027  -6.9790   1.8986  -0.5185
 F1N  C24   C   CR6   0   0.023  -5.7442   0.2643   0.7285
 F1N  C23   C   CH2   0  -0.339  -4.8588  -0.0681   1.9023
 F1N  C22   C   CH2   0  -0.450  -1.3250  -1.2524   2.2549
 F1N  C17   C   CH1   0  -0.065  -0.5883  -0.0484   1.6867
 F1N  C11   C   CR6   0   0.008   6.2349   1.4474   0.2923
 F1N  C10   C   CR16  0  -0.268   7.5286   1.1709  -0.1130
 F1N  C9    C   CR6   0  -0.230   7.8920  -0.1137  -0.5037
 F1N  C8    C   CR16  0  -0.220   6.9660  -1.1434  -0.5027
 F1N  C7    C   CR16  0  -0.369   5.6658  -0.8872  -0.1034
 F1N  C6    C   CR6   0   0.382   5.2999   0.3978   0.2951
 F1N  C3    C   CH2   0  -0.314   3.0685  -0.2524   0.7358
 F1N  CL36  CL  CL    0  -0.135  -7.4264   3.5529  -0.7941
 F1N  O34   O   O2    0  -0.457  -7.6569  -1.4375  -1.8212
 F1N  C35   C   CH3   0  -0.444  -8.5523  -1.1660  -2.8803
 F1N  C29   C   CR6   0   0.247  -6.2502  -0.7371  -0.0971
 F1N  O30   O   O2    0  -0.496  -5.9589  -2.0419   0.1170
 F1N  C33   C   CH3   0  -0.678  -4.4021  -3.8045   0.3611
 F1N  C32   C   CH3   0  -0.659  -4.8120  -2.8077  -1.9134
 F1N  C25   C   CR16  0  -0.291  -6.1175   1.5913   0.5129
 F1N  N20   N   NT    0  -0.403  -3.4714  -0.2983   1.5456
 F1N  C21   C   CH2   0  -0.283  -2.7369  -0.8636   2.6619
 F1N  C19   C   CH2   0  -0.284  -2.8192   0.8860   1.0217
 F1N  C18   C   CH2   0  -0.429  -1.4061   0.5700   0.5570
 F1N  O1    O   O     0  -0.475   1.7752   1.5382   1.6885
 F1N  O5    O   O2    0  -0.442   4.0675   0.7325   0.6983
 F1N  O15   O   OS    0  -0.671   9.5411  -1.4363  -2.0840
 F1N  O16   O   OS    0  -0.655  10.2149   0.8216  -1.2551
 F1N  N14   N   NC2   0  -0.887  10.1337  -1.2422   0.3161
 F1N  H31   H   HCH1  0   0.241  -3.9354  -1.8074  -0.2273
 F1N  H27   H   HCR6  0   0.300  -8.2057   1.1923  -2.1246
 F1N  H23   H   HCH2  0   0.220  -4.9549   0.7384   2.6484
 F1N  H23A  H   HCH2  0   0.251  -5.2346  -0.9765   2.3787
 F1N  H22   H   HCH2  0   0.228  -1.3757  -2.0477   1.5034
 F1N  H22A  H   HCH2  0   0.247  -0.7916  -1.6501   3.1209
 F1N  H17   H   HCH1  0   0.242  -0.4756   0.6938   2.4821
 F1N  H12   H   HCH3  0   0.250   5.0211   3.2150   0.0935
 F1N  H12A  H   HCH3  0   0.250   5.4676   2.8374   1.7464
 F1N  H12B  H   HCH3  0   0.247   6.6671   3.5138   0.6466
 F1N  H10   H   HCR6  0   0.277   8.2570   1.9711  -0.1212
 F1N  H8    H   HCR6  0   0.287   7.2393  -2.1445  -0.8076
 F1N  H7    H   HCR6  0   0.296   4.9539  -1.7002  -0.1134
 F1N  H3    H   HCH2  0   0.272   3.3487  -1.0851   1.3918
 F1N  H3A   H   HCH2  0   0.267   2.8796  -0.6684  -0.2607
 F1N  H35   H   HCH3  0   0.231  -8.0968  -0.5367  -3.6492
 F1N  H35A  H   HCH3  0   0.263  -8.8076  -2.1266  -3.3201
 F1N  H35B  H   HCH3  0   0.231  -9.4687  -0.6855  -2.5281
 F1N  H33   H   HCH3  0   0.225  -5.1762  -4.5623   0.2253
 F1N  H33A  H   HCH3  0   0.227  -3.4566  -4.2287   0.0225
 F1N  H33B  H   HCH3  0   0.235  -4.3083  -3.5930   1.4268
 F1N  H32   H   HCH3  0   0.227  -3.8544  -3.1891  -2.2705
 F1N  H32A  H   HCH3  0   0.220  -5.5802  -3.5468  -2.1438
 F1N  H32B  H   HCH3  0   0.232  -5.0280  -1.8990  -2.4751
 F1N  H25   H   HCR6  0   0.272  -5.7342   2.3696   1.1598
 F1N  H21   H   HCH2  0   0.242  -3.2674  -1.7510   3.0140
 F1N  H21A  H   HCH2  0   0.196  -2.6915  -0.1614   3.5140
 F1N  H19   H   HCH2  0   0.249  -3.3938   1.2670   0.1762
 F1N  H19A  H   HCH2  0   0.192  -2.7897   1.6959   1.7742
 F1N  H18   H   HCH2  0   0.242  -0.9259   1.4848   0.2035
 F1N  H18A  H   HCH2  0   0.224  -1.4459  -0.1274  -0.2853
 F1N  HN4   H   HNH1  0   0.401   0.8449  -1.3389   0.8275
 F1N  HN14  H   HNC2  0   0.417  11.0163  -1.7014   0.1083
 F1N  HN1A  H   HNC2  0   0.413  10.2452  -0.6281   1.1166
 F1N  N4    N   NH1   0  -0.645   0.7417  -0.4299   1.2538
 F1N  C2    C   C     0   0.513   1.7986   0.3948   1.2711
 F1N  S13   S   S     0   1.358   9.5437  -0.4499  -1.0122
 F1N  C12   C   CH3   0  -0.708   5.8272   2.8255   0.7167

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
 F1N  C31  O30   single    1.445  0.020  1.445
 F1N  C31  C33   single    1.514  0.020  1.514
 F1N  C31  C32   single    1.518  0.020  1.518
 F1N  C28  C27   aromatic  1.391  0.020  1.391
 F1N  C28  O34   single    1.340  0.020  1.340
 F1N  C28  C29   aromatic  1.408  0.020  1.408
 F1N  C27  C26   aromatic  1.387  0.020  1.387
 F1N  C26  CL36  single    1.736  0.020  1.736
 F1N  C26  C25   aromatic  1.379  0.020  1.379
 F1N  C24  C23   single    1.507  0.020  1.507
 F1N  C24  C29   aromatic  1.393  0.020  1.393
 F1N  C24  C25   aromatic  1.395  0.020  1.395
 F1N  C23  N20   single    1.451  0.020  1.451
 F1N  C22  C17   single    1.522  0.020  1.522
 F1N  C22  C21   single    1.520  0.020  1.520
 F1N  C17  C18   single    1.526  0.020  1.526
 F1N  C17  N4    single    1.450  0.020  1.450
 F1N  C12  C11   single    1.498  0.020  1.498
 F1N  C11  C10   aromatic  1.384  0.020  1.384
 F1N  C11  C6    aromatic  1.406  0.020  1.406
 F1N  C10  C9    aromatic  1.391  0.020  1.391
 F1N  C9   C8    aromatic  1.385  0.020  1.385
 F1N  C9   S13   single    1.761  0.020  1.761
 F1N  C8   C7    aromatic  1.384  0.020  1.384
 F1N  C7   C6    aromatic  1.394  0.020  1.394
 F1N  C6   O5    single    1.339  0.020  1.339
 F1N  C3   C2    single    1.523  0.020  1.523
 F1N  C3   O5    single    1.403  0.020  1.403
 F1N  C2   N4    single    1.341  0.020  1.341
 F1N  C2   O1    double    1.217  0.020  1.217
 F1N  O34  C35   single    1.413  0.020  1.413
 F1N  C29  O30   single    1.354  0.020  1.354
 F1N  N20  C21   single    1.451  0.020  1.451
 F1N  N20  C19   single    1.450  0.020  1.450
 F1N  C19  C18   single    1.521  0.020  1.521
 F1N  S13  O15   double    1.457  0.020  1.457
 F1N  S13  O16   double    1.458  0.020  1.458
 F1N  S13  N14   single    1.655  0.020  1.655
 F1N  C31  H31   single    0.970  0.020  1.090
 F1N  C27  H27   single    0.930  0.020  1.080
 F1N  C23  H23   single    0.970  0.020  1.090
 F1N  C23  H23A  single    0.970  0.020  1.090
 F1N  C22  H22   single    0.970  0.020  1.090
 F1N  C22  H22A  single    0.970  0.020  1.090
 F1N  C17  H17   single    0.970  0.020  1.090
 F1N  C12  H12   single    0.970  0.020  1.090
 F1N  C12  H12A  single    0.970  0.020  1.090
 F1N  C12  H12B  single    0.970  0.020  1.090
 F1N  C10  H10   single    0.930  0.020  1.080
 F1N  C8   H8    single    0.930  0.020  1.080
 F1N  C7   H7    single    0.930  0.020  1.080
 F1N  C3   H3    single    0.970  0.020  1.090
 F1N  C3   H3A   single    0.970  0.020  1.090
 F1N  C35  H35   single    0.970  0.020  1.090
 F1N  C35  H35A  single    0.970  0.020  1.090
 F1N  C35  H35B  single    0.970  0.020  1.090
 F1N  C33  H33   single    0.970  0.020  1.090
 F1N  C33  H33A  single    0.970  0.020  1.090
 F1N  C33  H33B  single    0.970  0.020  1.090
 F1N  C32  H32   single    0.970  0.020  1.090
 F1N  C32  H32A  single    0.970  0.020  1.090
 F1N  C32  H32B  single    0.970  0.020  1.090
 F1N  C25  H25   single    0.930  0.020  1.080
 F1N  C21  H21   single    0.970  0.020  1.090
 F1N  C21  H21A  single    0.970  0.020  1.090
 F1N  C19  H19   single    0.970  0.020  1.090
 F1N  C19  H19A  single    0.970  0.020  1.090
 F1N  C18  H18   single    0.970  0.020  1.090
 F1N  C18  H18A  single    0.970  0.020  1.090
 F1N  N4   HN4   single    0.860  0.020  1.020
 F1N  N14  HN14  single    0.890  0.020  1.040
 F1N  N14  HN1A  single    0.890  0.020  1.040

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
 F1N  H31   C31  C32   109.61  3.000
 F1N  H31   C31  C33   108.77  3.000
 F1N  C32   C31  C33   112.21  3.000
 F1N  H31   C31  O30   108.19  3.000
 F1N  C32   C31  O30   111.85  3.000
 F1N  C33   C31  O30   106.05  3.000
 F1N  C29   C28  O34   116.13  3.000
 F1N  C29   C28  C27   120.14  3.000
 F1N  O34   C28  C27   123.73  3.000
 F1N  H27   C27  C26   119.83  3.000
 F1N  H27   C27  C28   121.31  3.000
 F1N  C26   C27  C28   118.85  3.000
 F1N  C25   C26  CL36  119.49  3.000
 F1N  C25   C26  C27   121.79  3.000
 F1N  CL36  C26  C27   118.71  3.000
 F1N  C25   C24  C29   119.66  3.000
 F1N  C25   C24  C23   119.16  3.000
 F1N  C29   C24  C23   121.09  3.000
 F1N  H23A  C23  H23   106.44  3.000
 F1N  H23A  C23  N20   107.71  3.000
 F1N  H23   C23  N20   111.45  3.000
 F1N  H23A  C23  C24   108.72  3.000
 F1N  H23   C23  C24   108.33  3.000
 F1N  N20   C23  C24   113.90  3.000
 F1N  H22A  C22  H22   107.60  3.000
 F1N  H22A  C22  C21   109.55  3.000
 F1N  H22   C22  C21   109.05  3.000
 F1N  H22A  C22  C17   110.35  3.000
 F1N  H22   C22  C17   109.92  3.000
 F1N  C21   C22  C17   110.32  3.000
 F1N  H17   C17  N4    107.53  3.000
 F1N  H17   C17  C18   108.58  3.000
 F1N  N4    C17  C18   112.17  3.000
 F1N  H17   C17  C22   108.38  3.000
 F1N  N4    C17  C22   110.33  3.000
 F1N  C18   C17  C22   109.74  3.000
 F1N  C6    C11  C10   118.25  3.000
 F1N  C6    C11  C12   120.34  3.000
 F1N  C10   C11  C12   121.41  3.000
 F1N  H10   C10  C9    120.32  3.000
 F1N  H10   C10  C11   118.94  3.000
 F1N  C9    C10  C11   120.74  3.000
 F1N  S13   C9   C8    119.05  3.000
 F1N  S13   C9   C10   120.17  3.000
 F1N  C8    C9   C10   120.78  3.000
 F1N  H8    C8   C7    119.34  3.000
 F1N  H8    C8   C9    121.27  3.000
 F1N  C7    C8   C9    119.38  3.000
 F1N  H7    C7   C6    121.54  3.000
 F1N  H7    C7   C8    118.48  3.000
 F1N  C6    C7   C8    119.98  3.000
 F1N  O5    C6   C7    123.91  3.000
 F1N  O5    C6   C11   115.22  3.000
 F1N  C7    C6   C11   120.86  3.000
 F1N  H3A   C3   H3    107.44  3.000
 F1N  H3A   C3   O5    111.39  3.000
 F1N  H3    C3   O5    111.53  3.000
 F1N  H3A   C3   C2    109.70  3.000
 F1N  H3    C3   C2    109.00  3.000
 F1N  O5    C3   C2    107.75  3.000
 F1N  C35   O34  C28   118.64  3.000
 F1N  H35B  C35  H35A  108.78  3.000
 F1N  H35B  C35  H35   108.84  3.000
 F1N  H35A  C35  H35   108.79  3.000
 F1N  H35B  C35  O34   111.97  3.000
 F1N  H35A  C35  O34   106.40  3.000
 F1N  H35   C35  O34   111.95  3.000
 F1N  O30   C29  C24   121.39  3.000
 F1N  O30   C29  C28   118.60  3.000
 F1N  C24   C29  C28   119.84  3.000
 F1N  C29   O30  C31   117.57  3.000
 F1N  H33B  C33  H33A  107.72  3.000
 F1N  H33B  C33  H33   108.49  3.000
 F1N  H33A  C33  H33   107.83  3.000
 F1N  H33B  C33  C31   111.20  3.000
 F1N  H33A  C33  C31   110.06  3.000
 F1N  H33   C33  C31   111.41  3.000
 F1N  H32B  C32  H32A  108.46  3.000
 F1N  H32B  C32  H32   107.27  3.000
 F1N  H32A  C32  H32   108.19  3.000
 F1N  H32B  C32  C31   112.07  3.000
 F1N  H32A  C32  C31   111.62  3.000
 F1N  H32   C32  C31   109.07  3.000
 F1N  H25   C25  C24   119.79  3.000
 F1N  H25   C25  C26   120.55  3.000
 F1N  C24   C25  C26   119.66  3.000
 F1N  C19   N20  C21   111.62  3.000
 F1N  C19   N20  C23   112.92  3.000
 F1N  C21   N20  C23   110.90  3.000
 F1N  H21A  C21  H21   106.72  3.000
 F1N  H21A  C21  N20   111.49  3.000
 F1N  H21   C21  N20   108.58  3.000
 F1N  H21A  C21  C22   109.32  3.000
 F1N  H21   C21  C22   109.25  3.000
 F1N  N20   C21  C22   111.34  3.000
 F1N  H19A  C19  H19   106.59  3.000
 F1N  H19A  C19  C18   109.59  3.000
 F1N  H19   C19  C18   108.97  3.000
 F1N  H19A  C19  N20   111.37  3.000
 F1N  H19   C19  N20   109.17  3.000
 F1N  C18   C19  N20   111.02  3.000
 F1N  H18A  C18  H18   107.50  3.000
 F1N  H18A  C18  C19   109.50  3.000
 F1N  H18   C18  C19   109.48  3.000
 F1N  H18A  C18  C17   109.34  3.000
 F1N  H18   C18  C17   110.10  3.000
 F1N  C19   C18  C17   110.86  3.000
 F1N  C3    O5   C6    119.19  3.000
 F1N  HN1A  N14  HN14  109.82  3.000
 F1N  HN1A  N14  S13   112.48  3.000
 F1N  HN14  N14  S13   111.21  3.000
 F1N  HN4   N4   C2    118.61  3.000
 F1N  HN4   N4   C17   117.19  3.000
 F1N  C2    N4   C17   123.88  3.000
 F1N  O1    C2   N4    124.54  3.000
 F1N  O1    C2   C3    122.39  3.000
 F1N  N4    C2   C3    113.05  3.000
 F1N  N14   S13  O16   112.77  3.000
 F1N  N14   S13  O15   105.48  3.000
 F1N  O16   S13  O15   117.95  3.000
 F1N  N14   S13  C9    101.19  3.000
 F1N  O16   S13  C9    108.27  3.000
 F1N  O15   S13  C9    109.89  3.000
 F1N  H12B  C12  H12A  107.96  3.000
 F1N  H12B  C12  H12   107.92  3.000
 F1N  H12A  C12  H12   106.97  3.000
 F1N  H12B  C12  C11   110.70  3.000
 F1N  H12A  C12  C11   111.54  3.000
 F1N  H12   C12  C11   111.57  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
 F1N  CONST_01  C25   C26  C27  C28     0.00   0.0  0
 F1N  CONST_02  C25   C24  C29  C28     0.00   0.0  0
 F1N  CONST_03  C24   C29  C28  C27     0.00   0.0  0
 F1N  CONST_04  C24   C25  C26  C27     0.00   0.0  0
 F1N  CONST_05  C29   C28  C27  C26     0.00   0.0  0
 F1N  CONST_06  C29   C24  C25  C26     0.00   0.0  0
 F1N  CONST_07  C8    C9   C10  C11     0.00   0.0  0
 F1N  CONST_08  C8    C7   C6   C11     0.00   0.0  0
 F1N  CONST_09  C7    C6   C11  C10     0.00   0.0  0
 F1N  CONST_10  C7    C8   C9   C10     0.00   0.0  0
 F1N  CONST_11  C6    C11  C10  C9      0.00   0.0  0
 F1N  CONST_12  C6    C7   C8   C9      0.00   0.0  0
 F1N  CONST_13  CL36  C26  C27  C28   180.00   0.0  0
 F1N  CONST_14  C23   C24  C29  C28   180.00   0.0  0
 F1N  CONST_15  O30   C29  C28  C27   180.00   0.0  0
 F1N  CONST_16  O34   C28  C27  C26   180.00   0.0  0
 F1N  CONST_17  C23   C24  C25  C26   180.00   0.0  0
 F1N  CONST_18  O34   C28  C29  C24   180.00   0.0  0
 F1N  CONST_19  CL36  C26  C25  C24   180.00   0.0  0
 F1N  CONST_20  C9    C10  C11  C12   180.00   0.0  0
 F1N  CONST_21  C7    C6   C11  C12   180.00   0.0  0
 F1N  CONST_22  S13   C9   C10  C11   180.00   0.0  0
 F1N  CONST_23  O5    C6   C11  C10   180.00   0.0  0
 F1N  CONST_24  O5    C6   C7   C8    180.00   0.0  0
 F1N  CONST_25  S13   C9   C8   C7    180.00   0.0  0
 F1N  CONST_26  C25   C24  C29  O30   180.00   0.0  0
 F1N  CONST_27  H25   C25  C26  C27   180.00   0.0  0
 F1N  CONST_28  H7    C7   C6   C11   180.00   0.0  0
 F1N  CONST_29  H8    C8   C9   C10   180.00   0.0  0
 F1N  CONST_30  H10   C10  C9   C8    180.00   0.0  0
 F1N  CONST_31  H27   C27  C28  C29   180.00   0.0  0
 F1N  CONST_32  C3    C2   N4   C17   180.00   0.0  0
 F1N  CONST_33  O1    C2   N4   C17     0.00   0.0  0
 F1N  CONST_34  HN4   N4   C2   C3      0.00   0.0  0
 F1N  Var_01    C19   N20  C21  C22   -59.48  30.0  1
 F1N  Var_02    N20   C21  C22  C17    56.91  30.0  1
 F1N  Var_03    N20   C19  C18  C17   -56.20  30.0  1
 F1N  Var_04    C18   C19  N20  C21    58.88  30.0  1
 F1N  Var_05    C21   N20  C23  C24  -168.80  30.0  3
 F1N  Var_06    N20   C23  C24  C29    81.06  30.0  2
 F1N  Var_07    C28   C29  O30  C31   100.85  30.0  2
 F1N  Var_08    O15   S13  C9   C10  -144.35  30.0  2
 F1N  Var_09    C29   C28  O34  C35  -178.50  30.0  1
 F1N  Var_10    H12   C12  C11  C10   120.54  30.0  2
 F1N  Var_11    C2    C3   O5   C6    178.13  30.0  1
 F1N  Var_12    C33   C31  O30  C29   159.69  30.0  2
 F1N  Var_13    H35   C35  O34  C28    60.07  30.0  3
 F1N  Var_14    HN14  N14  S13  C9    166.64  30.0  3
 F1N  Var_15    O5    C3   C2   N4    175.11  30.0  2
 F1N  Var_16    H33   C33  C31  O30    61.88  30.0  3
 F1N  Var_17    H32   C32  C31  O30  -179.81  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
 F1N  chir_01  C17  C22  C18  N4  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
 F1N  plan-1  C28   0.020
 F1N  plan-1  C27   0.020
 F1N  plan-1  C26   0.020
 F1N  plan-1  C24   0.020
 F1N  plan-1  C23   0.020
 F1N  plan-1  CL36  0.020
 F1N  plan-1  O34   0.020
 F1N  plan-1  C29   0.020
 F1N  plan-1  O30   0.020
 F1N  plan-1  C25   0.020
 F1N  plan-1  H27   0.020
 F1N  plan-1  H25   0.020
 F1N  plan-2  C11   0.020
 F1N  plan-2  C10   0.020
 F1N  plan-2  C9    0.020
 F1N  plan-2  C8    0.020
 F1N  plan-2  C7    0.020
 F1N  plan-2  C6    0.020
 F1N  plan-2  O5    0.020
 F1N  plan-2  H10   0.020
 F1N  plan-2  H8    0.020
 F1N  plan-2  H7    0.020
 F1N  plan-2  S13   0.020
 F1N  plan-2  C12   0.020
 F1N  plan-3  C17   0.020
 F1N  plan-3  C3    0.020
 F1N  plan-3  O1    0.020
 F1N  plan-3  HN4   0.020
 F1N  plan-3  N4    0.020
 F1N  plan-3  C2    0.020

