# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 19:57:14 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1CN2CCN(CC2)c3ccccc3F)[C@@H]4N[C@H](Cc5c4[nH]c6ccccc56)C(O)=O
#
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
 FJ7  FJ7  '(1S,3R)-1-(3-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid'  ligand  68  38  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FJ7
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
 FJ7  C01  C  CR16   0  -0.329   3.6120   1.4837  -0.1459
 FJ7  C02  C  CR6    0   0.176   3.9820   0.2516  -0.6910
 FJ7  C03  C  CR6    0   0.499   5.3062   0.1423  -1.1293
 FJ7  C04  C  CR16   0  -0.412   6.2275   1.1584  -1.0088
 FJ7  C05  C  CR16   0  -0.261   5.8316   2.3707  -0.4555
 FJ7  C06  C  CR16   0  -0.262   4.5206   2.5299  -0.0381
 FJ7  C09  C  CH2    0  -0.323   1.6866  -0.5118  -0.8102
 FJ7  C10  C  CH2    0  -0.330   0.8805  -1.7229  -1.2653
 FJ7  C12  C  CH2    0  -0.335   2.5659  -3.1938  -0.5165
 FJ7  C13  C  CH2    0  -0.323   3.4149  -2.0148  -0.0517
 FJ7  C14  C  CH2    0  -0.353   0.6129  -2.9140   0.8703
 FJ7  C15  C  CR6    0   0.027  -0.8672  -2.6616   0.9220
 FJ7  C16  C  CR6    0   0.328  -1.8084  -3.6716   0.6993
 FJ7  C17  C  CR16   0  -0.379  -3.1680  -3.3616   0.7408
 FJ7  C18  C  CR16   0  -0.281  -3.5836  -2.0551   0.9600
 FJ7  C19  C  CR6    0   0.110  -2.6672  -1.0310   1.1603
 FJ7  C20  C  CR16   0  -0.327  -1.3216  -1.3710   1.1541
 FJ7  C21  C  CH1    0  -0.238  -3.1451   0.4051   1.3350
 FJ7  C22  C  CR5    0   0.283  -2.0109   1.3810   1.3100
 FJ7  C23  C  CR5    0   0.013  -1.6813   2.1281   0.2194
 FJ7  C24  C  CH2    0  -0.538  -2.4777   2.1096  -1.0411
 FJ7  C25  C  CH1    0  -0.208  -3.5057   0.9555  -1.0123
 FJ7  C27  C  C      0   0.396  -4.5747   1.2284  -2.0871
 FJ7  C30  C  CR5    0   0.052  -0.5214   2.8855   0.5774
 FJ7  C31  C  CR5    0   0.326  -0.2016   2.5388   1.9114
 FJ7  C33  C  C1     0  -0.315   0.8829   3.0997   2.5812
 FJ7  C34  C  C1     0  -0.287   1.6538   4.0205   1.8939
 FJ7  C35  C  C1     0  -0.271   1.3555   4.3764   0.5693
 FJ7  C36  C  C1     0  -0.376   0.2785   3.8164  -0.0926
 FJ7  C38  C  CH3    0  -0.435  -2.2369  -5.9723   0.2906
 FJ7  F07  F  F      0  -0.317   5.6978  -1.0060  -1.7129
 FJ7  N08  N  NT     0  -0.495   3.1044  -0.8272  -0.8493
 FJ7  N11  N  NT     0  -0.401   1.1367  -2.9289  -0.4948
 FJ7  N26  N  NH1    0  -0.575  -4.1068   0.7294   0.2919
 FJ7  N32  N  NR15   0  -0.749  -1.1274   1.6237   2.3302
 FJ7  O28  O  O      0  -0.601  -5.7097   1.5684  -1.7025
 FJ7  O29  O  OC    -1  -0.622  -4.1850   1.1296  -3.2686
 FJ7  O37  O  O2     0  -0.466  -1.3253  -4.9065   0.4608
 FJ7  H1   H  HCR6   0   0.275   2.5981   1.6441   0.1987
 FJ7  H2   H  HCR6   0   0.275   7.2381   1.0089  -1.3675
 FJ7  H3   H  HCR6   0   0.261   6.5443   3.1790  -0.3651
 FJ7  H4   H  HCR6   0   0.255   4.1919   3.4695   0.3854
 FJ7  H5   H  HCH2   0   0.253   1.4857   0.3225  -1.4851
 FJ7  H6   H  HCH2   0   0.208   1.3606  -0.1957   0.1935
 FJ7  H7   H  HCH2   0   0.252  -0.1822  -1.4802  -1.2405
 FJ7  H8   H  HCH2   0   0.240   1.1315  -1.9338  -2.3096
 FJ7  H9   H  HCH2   0   0.238   2.8539  -3.4473  -1.5417
 FJ7  H10  H  HCH2   0   0.243   2.7872  -4.0652   0.1046
 FJ7  H11  H  HCH2   0   0.219   3.2495  -1.8168   1.0182
 FJ7  H12  H  HCH2   0   0.258   4.4648  -2.2803  -0.1600
 FJ7  H13  H  HCH2   0   0.218   1.0992  -2.1618   1.5074
 FJ7  H14  H  HCH2   0   0.245   0.8525  -3.8827   1.3145
 FJ7  H15  H  HCR6   0   0.275  -3.9198  -4.1247   0.5909
 FJ7  H16  H  HCR6   0   0.248  -4.6440  -1.8368   0.9554
 FJ7  H17  H  HCR6   0   0.252  -0.5734  -0.6036   1.3076
 FJ7  H18  H  HCH1   0   0.267  -3.6741   0.4770   2.2931
 FJ7  H19  H  HCH2   0   0.224  -2.9923   3.0712  -1.1645
 FJ7  H20  H  HCH2   0   0.231  -1.8341   1.9989  -1.9170
 FJ7  H21  H  HCH1   0   0.227  -2.9764   0.0349  -1.2806
 FJ7  H22  H  H      0   0.254   1.1167   2.8271   3.6026
 FJ7  H23  H  H      0   0.247   2.5037   4.4736   2.3883
 FJ7  H24  H  H      0   0.243   1.9813   5.0986   0.0603
 FJ7  H25  H  H      0   0.237   0.0585   4.0957  -1.1161
 FJ7  H26  H  HCH3   0   0.227  -2.8632  -6.1204   1.1744
 FJ7  H27  H  HCH3   0   0.227  -2.8843  -5.8235  -0.5778
 FJ7  H28  H  HCH3   0   0.258  -1.6404  -6.8674   0.1320
 FJ7  H30  H  HNH1   0   0.338  -4.6502   1.5390   0.5628
 FJ7  H32  H  HNR5   0   0.400  -1.1612   1.2059   3.2450

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
 FJ7  O28  C27  deloc     1.246  0.020  1.246
 FJ7  O29  C27  deloc     1.248  0.020  1.248
 FJ7  C27  C25  single    1.540  0.020  1.540
 FJ7  C25  N26  single    1.454  0.020  1.454
 FJ7  C25  C24  single    1.546  0.020  1.546
 FJ7  N26  C21  single    1.455  0.020  1.455
 FJ7  C21  C22  single    1.496  0.020  1.496
 FJ7  C21  C19  single    1.524  0.020  1.524
 FJ7  N32  C22  aromatic  1.371  0.020  1.371
 FJ7  N32  C31  aromatic  1.367  0.020  1.367
 FJ7  C22  C23  aromatic  1.362  0.020  1.362
 FJ7  C31  C33  aromatic  1.393  0.020  1.393
 FJ7  C31  C30  aromatic  1.415  0.020  1.415
 FJ7  C33  C34  aromatic  1.384  0.020  1.384
 FJ7  C23  C30  aromatic  1.431  0.020  1.431
 FJ7  C23  C24  single    1.491  0.020  1.491
 FJ7  C30  C36  aromatic  1.398  0.020  1.398
 FJ7  C34  C35  aromatic  1.404  0.020  1.404
 FJ7  C36  C35  aromatic  1.383  0.020  1.383
 FJ7  C19  C18  aromatic  1.389  0.020  1.389
 FJ7  C19  C20  aromatic  1.388  0.020  1.388
 FJ7  C18  C17  aromatic  1.388  0.020  1.388
 FJ7  C20  C15  aromatic  1.388  0.020  1.388
 FJ7  C17  C16  aromatic  1.395  0.020  1.395
 FJ7  C15  C16  aromatic  1.398  0.020  1.398
 FJ7  C15  C14  single    1.502  0.020  1.502
 FJ7  C16  O37  single    1.347  0.020  1.347
 FJ7  N11  C12  single    1.454  0.020  1.454
 FJ7  N11  C14  single    1.462  0.020  1.462
 FJ7  N11  C10  single    1.454  0.020  1.454
 FJ7  C12  C13  single    1.525  0.020  1.525
 FJ7  C10  C09  single    1.524  0.020  1.524
 FJ7  O37  C38  single    1.413  0.020  1.413
 FJ7  C13  N08  single    1.464  0.020  1.464
 FJ7  C09  N08  single    1.453  0.020  1.453
 FJ7  N08  C02  single    1.400  0.020  1.400
 FJ7  F07  C03  single    1.346  0.020  1.346
 FJ7  C02  C03  aromatic  1.399  0.020  1.399
 FJ7  C02  C01  aromatic  1.397  0.020  1.397
 FJ7  C03  C04  aromatic  1.377  0.020  1.377
 FJ7  C01  C06  aromatic  1.390  0.020  1.390
 FJ7  C04  C05  aromatic  1.390  0.020  1.390
 FJ7  C06  C05  aromatic  1.385  0.020  1.385
 FJ7  C01  H1   single    0.930  0.020  1.080
 FJ7  C04  H2   single    0.930  0.020  1.080
 FJ7  C05  H3   single    0.930  0.020  1.080
 FJ7  C06  H4   single    0.930  0.020  1.080
 FJ7  C09  H5   single    0.970  0.020  1.090
 FJ7  C09  H6   single    0.970  0.020  1.090
 FJ7  C10  H7   single    0.970  0.020  1.090
 FJ7  C10  H8   single    0.970  0.020  1.090
 FJ7  C12  H9   single    0.970  0.020  1.090
 FJ7  C12  H10  single    0.970  0.020  1.090
 FJ7  C13  H11  single    0.970  0.020  1.090
 FJ7  C13  H12  single    0.970  0.020  1.090
 FJ7  C14  H13  single    0.970  0.020  1.090
 FJ7  C14  H14  single    0.970  0.020  1.090
 FJ7  C17  H15  single    0.930  0.020  1.080
 FJ7  C18  H16  single    0.930  0.020  1.080
 FJ7  C20  H17  single    0.930  0.020  1.080
 FJ7  C21  H18  single    0.970  0.020  1.090
 FJ7  C24  H19  single    0.970  0.020  1.090
 FJ7  C24  H20  single    0.970  0.020  1.090
 FJ7  C25  H21  single    0.970  0.020  1.090
 FJ7  C33  H22  single    0.930  0.020  1.080
 FJ7  C34  H23  single    0.930  0.020  1.080
 FJ7  C35  H24  single    0.930  0.020  1.080
 FJ7  C36  H25  single    0.930  0.020  1.080
 FJ7  C38  H26  single    0.970  0.020  1.090
 FJ7  C38  H27  single    0.970  0.020  1.090
 FJ7  C38  H28  single    0.970  0.020  1.090
 FJ7  N26  H30  single    0.890  0.020  1.040
 FJ7  N32  H32  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
 FJ7  H1   C01  C06  118.42  3.000
 FJ7  H1   C01  C02  120.18  3.000
 FJ7  C06  C01  C02  121.39  3.000
 FJ7  N08  C02  C03  119.86  3.000
 FJ7  C03  C02  C01  116.22  3.000
 FJ7  N08  C02  C01  123.90  3.000
 FJ7  F07  C03  C04  118.21  3.000
 FJ7  C04  C03  C02  123.24  3.000
 FJ7  F07  C03  C02  118.54  3.000
 FJ7  H2   C04  C05  121.21  3.000
 FJ7  H2   C04  C03  119.58  3.000
 FJ7  C05  C04  C03  119.20  3.000
 FJ7  H3   C05  C06  120.84  3.000
 FJ7  H3   C05  C04  119.83  3.000
 FJ7  C06  C05  C04  119.32  3.000
 FJ7  H4   C06  C05  120.36  3.000
 FJ7  H4   C06  C01  119.04  3.000
 FJ7  C05  C06  C01  120.59  3.000
 FJ7  H6   C09  H5   106.83  3.000
 FJ7  H6   C09  N08  112.06  3.000
 FJ7  H5   C09  N08  109.20  3.000
 FJ7  H6   C09  C10  110.09  3.000
 FJ7  H5   C09  C10  108.98  3.000
 FJ7  N08  C09  C10  109.60  3.000
 FJ7  H8   C10  H7   106.75  3.000
 FJ7  H8   C10  N11  107.78  3.000
 FJ7  H7   C10  N11  110.14  3.000
 FJ7  H8   C10  C09  108.47  3.000
 FJ7  H7   C10  C09  109.37  3.000
 FJ7  N11  C10  C09  114.06  3.000
 FJ7  H10  C12  H9   107.13  3.000
 FJ7  H10  C12  N11  109.63  3.000
 FJ7  H9   C12  N11  108.35  3.000
 FJ7  H10  C12  C13  109.29  3.000
 FJ7  H9   C12  C13  108.54  3.000
 FJ7  N11  C12  C13  113.69  3.000
 FJ7  H12  C13  H11  106.60  3.000
 FJ7  H12  C13  N08  110.38  3.000
 FJ7  H11  C13  N08  110.59  3.000
 FJ7  H12  C13  C12  108.55  3.000
 FJ7  H11  C13  C12  110.59  3.000
 FJ7  N08  C13  C12  110.05  3.000
 FJ7  H14  C14  H13  105.91  3.000
 FJ7  H14  C14  N11  106.98  3.000
 FJ7  H13  C14  N11  112.93  3.000
 FJ7  H14  C14  C15  110.56  3.000
 FJ7  H13  C14  C15  107.52  3.000
 FJ7  N11  C14  C15  112.75  3.000
 FJ7  C20  C15  C16  118.55  3.000
 FJ7  C16  C15  C14  122.43  3.000
 FJ7  C20  C15  C14  118.98  3.000
 FJ7  O37  C16  C17  123.94  3.000
 FJ7  O37  C16  C15  116.67  3.000
 FJ7  C17  C16  C15  119.39  3.000
 FJ7  H15  C17  C18  118.54  3.000
 FJ7  H15  C17  C16  121.09  3.000
 FJ7  C18  C17  C16  120.36  3.000
 FJ7  H16  C18  C19  119.88  3.000
 FJ7  H16  C18  C17  118.83  3.000
 FJ7  C19  C18  C17  121.28  3.000
 FJ7  C21  C19  C20  122.38  3.000
 FJ7  C20  C19  C18  117.29  3.000
 FJ7  C21  C19  C18  120.31  3.000
 FJ7  H17  C20  C19  119.72  3.000
 FJ7  H17  C20  C15  117.17  3.000
 FJ7  C19  C20  C15  123.09  3.000
 FJ7  H18  C21  N26  107.02  3.000
 FJ7  H18  C21  C22  109.72  3.000
 FJ7  N26  C21  C22  110.09  3.000
 FJ7  H18  C21  C19  108.26  3.000
 FJ7  C22  C21  C19  112.03  3.000
 FJ7  N26  C21  C19  109.58  3.000
 FJ7  N32  C22  C23  110.04  3.000
 FJ7  C23  C22  C21  123.67  3.000
 FJ7  N32  C22  C21  126.25  3.000
 FJ7  C30  C23  C24  130.62  3.000
 FJ7  C24  C23  C22  122.73  3.000
 FJ7  C30  C23  C22  106.63  3.000
 FJ7  H20  C24  H19  105.95  3.000
 FJ7  H20  C24  C25  109.33  3.000
 FJ7  H19  C24  C25  110.15  3.000
 FJ7  H20  C24  C23  111.37  3.000
 FJ7  H19  C24  C23  109.55  3.000
 FJ7  C25  C24  C23  110.41  3.000
 FJ7  H21  C25  N26  106.79  3.000
 FJ7  H21  C25  C27  108.26  3.000
 FJ7  N26  C25  C27  111.51  3.000
 FJ7  H21  C25  C24  107.55  3.000
 FJ7  N26  C25  C24  114.06  3.000
 FJ7  C27  C25  C24  108.44  3.000
 FJ7  O29  C27  O28  126.76  3.000
 FJ7  O29  C27  C25  115.46  3.000
 FJ7  O28  C27  C25  117.72  3.000
 FJ7  C36  C30  C31  119.05  3.000
 FJ7  C36  C30  C23  134.13  3.000
 FJ7  C31  C30  C23  106.82  3.000
 FJ7  N32  C31  C33  130.50  3.000
 FJ7  C33  C31  C30  122.06  3.000
 FJ7  N32  C31  C30  107.44  3.000
 FJ7  H22  C33  C34  121.05  3.000
 FJ7  H22  C33  C31  121.37  3.000
 FJ7  C34  C33  C31  117.58  3.000
 FJ7  H23  C34  C35  119.45  3.000
 FJ7  H23  C34  C33  119.28  3.000
 FJ7  C35  C34  C33  121.27  3.000
 FJ7  H24  C35  C36  119.69  3.000
 FJ7  H24  C35  C34  119.34  3.000
 FJ7  C36  C35  C34  120.97  3.000
 FJ7  H25  C36  C35  120.40  3.000
 FJ7  H25  C36  C30  120.54  3.000
 FJ7  C35  C36  C30  119.07  3.000
 FJ7  H28  C38  H27  108.72  3.000
 FJ7  H28  C38  H26  108.71  3.000
 FJ7  H27  C38  H26  108.74  3.000
 FJ7  H28  C38  O37  106.53  3.000
 FJ7  H27  C38  O37  112.03  3.000
 FJ7  H26  C38  O37  111.99  3.000
 FJ7  C13  N08  C09  111.62  3.000
 FJ7  C09  N08  C02  116.20  3.000
 FJ7  C13  N08  C02  115.51  3.000
 FJ7  C14  N11  C12  111.59  3.000
 FJ7  C14  N11  C10  115.04  3.000
 FJ7  C12  N11  C10  108.45  3.000
 FJ7  H30  N26  C25  109.74  3.000
 FJ7  H30  N26  C21  109.96  3.000
 FJ7  C25  N26  C21  113.85  3.000
 FJ7  H32  N32  C31  125.38  3.000
 FJ7  H32  N32  C22  125.54  3.000
 FJ7  C31  N32  C22  109.07  3.000
 FJ7  C38  O37  C16  118.78  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
 FJ7  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 FJ7  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 FJ7  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 FJ7  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 FJ7  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 FJ7  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 FJ7  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 FJ7  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 FJ7  CONST_09  C19  C18  C17  C16     0.00   0.0  0
 FJ7  CONST_10  C19  C20  C15  C16     0.00   0.0  0
 FJ7  CONST_11  C20  C19  C18  C17     0.00   0.0  0
 FJ7  CONST_12  C20  C15  C16  C17     0.00   0.0  0
 FJ7  CONST_13  C33  C31  N32  C22   180.00   0.0  0
 FJ7  CONST_14  C30  C31  N32  C22     0.00   0.0  0
 FJ7  CONST_15  C31  C30  C23  C22     0.00   0.0  0
 FJ7  CONST_16  C36  C30  C23  C22   180.00   0.0  0
 FJ7  CONST_17  C31  N32  C22  C23     0.00   0.0  0
 FJ7  CONST_18  N32  C31  C30  C23     0.00   0.0  0
 FJ7  CONST_19  C33  C31  C30  C23   180.00   0.0  0
 FJ7  CONST_20  C35  C36  C30  C23   180.00   0.0  0
 FJ7  CONST_21  C34  C33  C31  C30     0.00   0.0  0
 FJ7  CONST_22  N32  C22  C23  C30     0.00   0.0  0
 FJ7  CONST_23  C34  C35  C36  C30     0.00   0.0  0
 FJ7  CONST_24  C35  C34  C33  C31     0.00   0.0  0
 FJ7  CONST_25  C35  C36  C30  C31     0.00   0.0  0
 FJ7  CONST_26  C36  C30  C31  C33     0.00   0.0  0
 FJ7  CONST_27  C36  C35  C34  C33     0.00   0.0  0
 FJ7  CONST_28  N32  C31  C33  C34   180.00   0.0  0
 FJ7  CONST_29  N32  C31  C30  C36   180.00   0.0  0
 FJ7  CONST_30  N08  C02  C03  C04   180.00   0.0  0
 FJ7  CONST_31  N08  C02  C01  C06   180.00   0.0  0
 FJ7  CONST_32  C21  C19  C20  C15   180.00   0.0  0
 FJ7  CONST_33  C21  C19  C18  C17   180.00   0.0  0
 FJ7  CONST_34  F07  C03  C02  C01   180.00   0.0  0
 FJ7  CONST_35  F07  C03  C04  C05   180.00   0.0  0
 FJ7  CONST_36  C19  C20  C15  C14   180.00   0.0  0
 FJ7  CONST_37  C17  C16  C15  C14   180.00   0.0  0
 FJ7  CONST_38  O37  C16  C17  C18   180.00   0.0  0
 FJ7  CONST_39  O37  C16  C15  C20   180.00   0.0  0
 FJ7  CONST_40  N08  C02  C03  F07     0.00   0.0  0
 FJ7  CONST_41  H3   C05  C06  C01   180.00   0.0  0
 FJ7  CONST_42  H2   C04  C03  C02   180.00   0.0  0
 FJ7  CONST_43  H4   C06  C01  C02   180.00   0.0  0
 FJ7  CONST_44  H1   C01  C02  C03   180.00   0.0  0
 FJ7  CONST_45  H15  C17  C16  C15   180.00   0.0  0
 FJ7  CONST_46  H16  C18  C17  C16   180.00   0.0  0
 FJ7  CONST_47  H17  C20  C15  C16   180.00   0.0  0
 FJ7  CONST_48  H32  N32  C22  C21     0.00   0.0  0
 FJ7  CONST_49  H25  C36  C30  C23     0.00   0.0  0
 FJ7  CONST_50  H22  C33  C31  C30   180.00   0.0  0
 FJ7  CONST_51  H24  C35  C36  C30   180.00   0.0  0
 FJ7  CONST_52  H23  C34  C33  C31   180.00   0.0  0
 FJ7  Var_01    C13  N08  C02  C01  -115.19  30.0  2
 FJ7  Var_02    C12  C13  N08  C02  -168.74  30.0  1
 FJ7  Var_03    C10  C09  N08  C02   168.94  30.0  1
 FJ7  Var_04    C12  N11  C10  C09   -54.77  30.0  1
 FJ7  Var_05    C13  C12  N11  C10    54.15  30.0  1
 FJ7  Var_06    C25  C24  C23  C22   -11.09  30.0  1
 FJ7  Var_07    N11  C12  C13  N08   -55.60  30.0  1
 FJ7  Var_08    N11  C10  C09  N08    56.53  30.0  1
 FJ7  Var_09    C15  C14  N11  C10    56.73  30.0  3
 FJ7  Var_10    N11  C14  C15  C16    80.96  30.0  2
 FJ7  Var_11    H26  C38  O37  C16   -60.14  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
 FJ7  chir_01  C21  N26  C22  C19  positiv
 FJ7  chir_02  C25  N26  C24  C27  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
 FJ7  plan-1  C01  0.020
 FJ7  plan-1  C02  0.020
 FJ7  plan-1  C03  0.020
 FJ7  plan-1  C04  0.020
 FJ7  plan-1  C05  0.020
 FJ7  plan-1  C06  0.020
 FJ7  plan-1  F07  0.020
 FJ7  plan-1  N08  0.020
 FJ7  plan-1  H1   0.020
 FJ7  plan-1  H2   0.020
 FJ7  plan-1  H3   0.020
 FJ7  plan-1  H4   0.020
 FJ7  plan-2  C14  0.020
 FJ7  plan-2  C15  0.020
 FJ7  plan-2  C16  0.020
 FJ7  plan-2  C17  0.020
 FJ7  plan-2  C18  0.020
 FJ7  plan-2  C19  0.020
 FJ7  plan-2  C20  0.020
 FJ7  plan-2  C21  0.020
 FJ7  plan-2  O37  0.020
 FJ7  plan-2  H15  0.020
 FJ7  plan-2  H16  0.020
 FJ7  plan-2  H17  0.020
 FJ7  plan-3  C21  0.020
 FJ7  plan-3  C22  0.020
 FJ7  plan-3  C23  0.020
 FJ7  plan-3  C24  0.020
 FJ7  plan-3  C30  0.020
 FJ7  plan-3  C31  0.020
 FJ7  plan-3  C33  0.020
 FJ7  plan-3  C34  0.020
 FJ7  plan-3  C35  0.020
 FJ7  plan-3  C36  0.020
 FJ7  plan-3  N32  0.020
 FJ7  plan-3  H22  0.020
 FJ7  plan-3  H23  0.020
 FJ7  plan-3  H24  0.020
 FJ7  plan-3  H25  0.020
 FJ7  plan-3  H32  0.020
 FJ7  plan-4  C25  0.020
 FJ7  plan-4  C27  0.020
 FJ7  plan-4  O28  0.020
 FJ7  plan-4  O29  0.020

