# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 04:06:31 2020
#   Inital geometry file: a 179 line input string
#   Ligand name: trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)c1cc(cc(c1)C2(C)CC2)c3sc(nc3CC4CCCCC4)C(=O)N[C@H]5C[C@@H](C5)C(O)=O)C(F)(F)F
#
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
 FJG  FJG  'trans-3-({4-(cyclohexylmethyl)-5-[3-(1-methylcyclopropyl)-5-{[(2R)-1,1,1-trifluoropropan-2-yl]carbamoyl}phenyl]-1,3-thiazole-2-carbonyl}amino)cyclobutane-1-carboxylic acid'  ligand  76  41  .  2022-07-25  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_FJG
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
 FJG  C10   C  CR6    0   0.170  -3.7575   1.1399  -2.0565
 FJG  C13   C  CH3    0  -0.648  -4.7323   1.9366  -4.2390
 FJG  C15   C  CH2    0  -0.485  -6.1584   2.0582  -2.0878
 FJG  C20   C  CR5    0   0.371   0.1438   2.6965  -0.3528
 FJG  C21   C  CH2    0  -0.525  -0.8394   3.6168   0.3020
 FJG  C22   C  CH1    0  -0.226  -1.3584   3.0712   1.6388
 FJG  C24   C  CH2    0  -0.430  -0.7800   2.4831   4.0295
 FJG  C26   C  CH2    0  -0.433  -3.0630   3.3794   3.4771
 FJG  C28   C  C      0   0.522   3.6812   2.0850  -0.8613
 FJG  C01   C  CH3    0  -0.683  -2.9478  -4.2549   2.3085
 FJG  C02   C  CH1    0  -0.291  -2.8613  -4.2232   0.7892
 FJG  N03   N  NH1    0  -0.663  -2.6682  -2.8775   0.3105
 FJG  C04   C  C      0   0.543  -3.3348  -2.3639  -0.7464
 FJG  O05   O  O      0  -0.469  -4.1650  -2.9929  -1.3809
 FJG  C06   C  CR6    0   0.007  -3.0090  -0.9474  -1.0940
 FJG  C07   C  CR16   0  -0.367  -1.7557  -0.3942  -0.8600
 FJG  C08   C  CR6    0   0.130  -1.4890   0.9230  -1.2297
 FJG  C09   C  CR16   0  -0.363  -2.4933   1.6734  -1.8340
 FJG  C11   C  CR16   0  -0.345  -3.9995  -0.1794  -1.6994
 FJG  C12   C  CT     0  -0.075  -4.8077   1.9640  -2.7282
 FJG  C14   C  CH2    0  -0.483  -5.2315   3.2399  -2.0635
 FJG  C16   C  CR5    0  -0.325  -0.1713   1.5150  -0.9795
 FJG  S17   S  S2     0   0.282   1.2697   0.7271  -1.4807
 FJG  C18   C  CR5    0  -0.072   2.1908   2.0167  -0.8120
 FJG  N19   N  N      0  -0.370   1.4768   2.9568  -0.2792
 FJG  C23   C  CH2    0  -0.415  -0.2566   3.0053   2.6953
 FJG  C25   C  CH2    0  -0.430  -1.9588   3.3132   4.5271
 FJG  C27   C  CH2    0  -0.422  -2.5337   3.9047   2.1463
 FJG  O29   O  O      0  -0.471   4.2483   3.1627  -0.7974
 FJG  N30   N  NH1    0  -0.652   4.3111   0.9107  -0.9922
 FJG  C31   C  C      0  -0.100   5.7549   0.8183  -1.0480
 FJG  C32   C  C      0  -0.430   6.4456   0.9476   0.3292
 FJG  C33   C  C      0  -0.349   6.4841  -0.5894   0.4171
 FJG  C34   C  C      0  -0.472   6.2193  -0.6486  -1.0976
 FJG  C35   C  C      0   0.397   7.7234  -1.2720   0.9838
 FJG  O36   O  O      0  -0.617   8.2681  -0.7170   1.9596
 FJG  O37   O  OC    -1  -0.615   8.0741  -2.3388   0.4398
 FJG  C38   C  CT     0   1.007  -1.7388  -5.1050   0.2614
 FJG  F39   F  F      0  -0.303  -1.6556  -5.0589  -1.0733
 FJG  F40   F  F      0  -0.310  -0.5412  -4.7345   0.7355
 FJG  F41   F  F      0  -0.307  -1.9196  -6.3868   0.6031
 FJG  H131  H  HCH3   0   0.233  -4.8701   0.9231  -4.6202
 FJG  H132  H  HCH3   0   0.230  -5.5064   2.5673  -4.6783
 FJG  H133  H  HCH3   0   0.233  -3.7649   2.2993  -4.5912
 FJG  H151  H  HCH2   0   0.252  -7.0233   2.0958  -2.7392
 FJG  H152  H  HCH2   0   0.251  -6.3284   1.5325  -1.1560
 FJG  H212  H  HCH2   0   0.253  -0.3613   4.5868   0.4576
 FJG  H211  H  HCH2   0   0.249  -1.6874   3.7928  -0.3620
 FJG  H221  H  HCH1   0   0.219  -1.7287   2.0518   1.4643
 FJG  H242  H  HCH2   0   0.208  -1.0956   1.4405   3.9130
 FJG  H241  H  HCH2   0   0.226   0.0231   2.4815   4.7704
 FJG  H262  H  HCH2   0   0.209  -3.4797   2.3767   3.3286
 FJG  H261  H  HCH2   0   0.226  -3.8859   4.0071   3.8281
 FJG  H012  H  HCH3   0   0.259  -3.1136  -5.2663   2.6746
 FJG  H021  H  HCH1   0   0.303  -3.7922  -4.6087   0.3686
 FJG  H031  H  HNH1   0   0.418  -2.1035  -2.2646   0.8775
 FJG  H071  H  HCR6   0   0.263  -0.9687  -0.9761  -0.3947
 FJG  H091  H  HCR6   0   0.264  -2.2887   2.6878  -2.1542
 FJG  H111  H  HCR6   0   0.260  -4.9771  -0.6077  -1.8817
 FJG  H142  H  HCH2   0   0.252  -5.4586   4.0905  -2.6946
 FJG  H141  H  HCH2   0   0.249  -4.7760   3.5010  -1.1153
 FJG  H231  H  HCH2   0   0.232   0.5701   2.3795   2.3476
 FJG  H232  H  HCH2   0   0.206   0.1562   4.0118   2.8377
 FJG  H251  H  HCH2   0   0.225  -2.3461   2.8997   5.4616
 FJG  H252  H  HCH2   0   0.208  -1.6148   4.3279   4.7556
 FJG  H272  H  HCH2   0   0.209  -2.2124   4.9464   2.2656
 FJG  H271  H  HCH2   0   0.226  -3.3328   3.9109   1.3984
 FJG  H301  H  HNH1   0   0.405   3.7918   0.0517  -0.8948
 FJG  H311  H  H      0   0.254   6.1239   1.4741  -1.8379
 FJG  H322  H  H      0   0.228   7.4451   1.3731   0.2279
 FJG  H321  H  H      0   0.232   5.9089   1.5008   1.0999
 FJG  H331  H  H      0   0.246   5.6104  -0.9591   0.9666
 FJG  H342  H  H      0   0.236   5.5044  -1.3819  -1.4767
 FJG  H341  H  H      0   0.243   7.1415  -0.7464  -1.6704
 FJG  H011  H  HCH3   0   0.247  -2.0460  -3.8630   2.7792
 FJG  H013  H  HCH3   0   0.265  -3.7906  -3.6452   2.6290

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
 FJG  C01  C02   single    1.522  0.020  1.522
 FJG  O05  C04   double    1.220  0.020  1.220
 FJG  F39  C38   single    1.338  0.020  1.338
 FJG  F40  C38   single    1.340  0.020  1.340
 FJG  C38  C02   single    1.522  0.020  1.522
 FJG  C38  F41   single    1.339  0.020  1.339
 FJG  O36  C35   deloc     1.248  0.020  1.248
 FJG  C02  N03   single    1.441  0.020  1.441
 FJG  C04  N03   single    1.351  0.020  1.351
 FJG  C04  C06   single    1.494  0.020  1.494
 FJG  C35  C33   single    1.524  0.020  1.524
 FJG  C35  O37   deloc     1.248  0.020  1.248
 FJG  C07  C06   aromatic  1.390  0.020  1.390
 FJG  C07  C08   aromatic  1.394  0.020  1.394
 FJG  C32  C33   single    1.540  0.020  1.540
 FJG  C32  C31   single    1.546  0.020  1.546
 FJG  C06  C11   aromatic  1.392  0.020  1.392
 FJG  C33  C34   single    1.539  0.020  1.539
 FJG  C21  C20   single    1.497  0.020  1.497
 FJG  C21  C22   single    1.534  0.020  1.534
 FJG  O29  C28   double    1.219  0.020  1.219
 FJG  C20  N19   aromatic  1.360  0.020  1.360
 FJG  C20  C16   aromatic  1.374  0.020  1.374
 FJG  N19  C18   aromatic  1.295  0.020  1.295
 FJG  C16  C08   single    1.466  0.020  1.466
 FJG  C16  S17   aromatic  1.717  0.020  1.717
 FJG  C08  C09   aromatic  1.392  0.020  1.392
 FJG  C18  S17   aromatic  1.720  0.020  1.720
 FJG  C18  C28   single    1.493  0.020  1.493
 FJG  C28  N30   single    1.339  0.020  1.339
 FJG  C11  C10   aromatic  1.388  0.020  1.388
 FJG  N30  C31   single    1.448  0.020  1.448
 FJG  C31  C34   single    1.539  0.020  1.539
 FJG  C09  C10   aromatic  1.390  0.020  1.390
 FJG  C23  C22   single    1.528  0.020  1.528
 FJG  C23  C24   single    1.525  0.020  1.525
 FJG  C10  C12   single    1.494  0.020  1.494
 FJG  C22  C27   single    1.528  0.020  1.528
 FJG  C14  C12   single    1.500  0.020  1.500
 FJG  C14  C15   single    1.502  0.020  1.502
 FJG  C12  C13   single    1.513  0.020  1.513
 FJG  C12  C15   single    1.498  0.020  1.498
 FJG  C27  C26   single    1.526  0.020  1.526
 FJG  C24  C25   single    1.525  0.020  1.525
 FJG  C25  C26   single    1.525  0.020  1.525
 FJG  C13  H131  single    0.970  0.020  1.090
 FJG  C13  H132  single    0.970  0.020  1.090
 FJG  C13  H133  single    0.970  0.020  1.090
 FJG  C15  H151  single    0.970  0.020  1.090
 FJG  C15  H152  single    0.970  0.020  1.090
 FJG  C21  H212  single    0.970  0.020  1.090
 FJG  C21  H211  single    0.970  0.020  1.090
 FJG  C22  H221  single    0.970  0.020  1.090
 FJG  C24  H242  single    0.970  0.020  1.090
 FJG  C24  H241  single    0.970  0.020  1.090
 FJG  C26  H262  single    0.970  0.020  1.090
 FJG  C26  H261  single    0.970  0.020  1.090
 FJG  C01  H011  single    0.970  0.020  1.090
 FJG  C01  H013  single    0.970  0.020  1.090
 FJG  C01  H012  single    0.970  0.020  1.090
 FJG  C02  H021  single    0.970  0.020  1.090
 FJG  N03  H031  single    0.860  0.020  1.020
 FJG  C07  H071  single    0.930  0.020  1.080
 FJG  C09  H091  single    0.930  0.020  1.080
 FJG  C11  H111  single    0.930  0.020  1.080
 FJG  C14  H142  single    0.970  0.020  1.090
 FJG  C14  H141  single    0.970  0.020  1.090
 FJG  C23  H231  single    0.970  0.020  1.090
 FJG  C23  H232  single    0.970  0.020  1.090
 FJG  C25  H251  single    0.970  0.020  1.090
 FJG  C25  H252  single    0.970  0.020  1.090
 FJG  C27  H272  single    0.970  0.020  1.090
 FJG  C27  H271  single    0.970  0.020  1.090
 FJG  N30  H301  single    0.860  0.020  1.020
 FJG  C31  H311  single    0.970  0.020  1.090
 FJG  C32  H322  single    0.970  0.020  1.090
 FJG  C32  H321  single    0.970  0.020  1.090
 FJG  C33  H331  single    0.970  0.020  1.090
 FJG  C34  H342  single    0.970  0.020  1.090
 FJG  C34  H341  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
 FJG  C12   C10  C11   121.15  3.000
 FJG  C12   C10  C09   119.96  3.000
 FJG  C11   C10  C09   118.83  3.000
 FJG  H133  C13  H132  107.86  3.000
 FJG  H133  C13  H131  107.92  3.000
 FJG  H132  C13  H131  107.85  3.000
 FJG  H133  C13  C12   111.13  3.000
 FJG  H132  C13  C12   110.87  3.000
 FJG  H131  C13  C12   111.06  3.000
 FJG  H152  C15  H151  114.13  3.000
 FJG  H152  C15  C14   117.69  3.000
 FJG  H151  C15  C14   118.36  3.000
 FJG  H152  C15  C12   118.60  3.000
 FJG  H151  C15  C12   117.71  3.000
 FJG  C14   C15  C12    59.99  3.000
 FJG  N19   C20  C16   114.46  3.000
 FJG  C16   C20  C21   125.26  3.000
 FJG  N19   C20  C21   120.15  3.000
 FJG  H211  C21  H212  106.47  3.000
 FJG  H211  C21  C22   108.95  3.000
 FJG  H212  C21  C22   109.85  3.000
 FJG  H211  C21  C20   110.08  3.000
 FJG  H212  C21  C20   108.70  3.000
 FJG  C22   C21  C20   112.62  3.000
 FJG  H221  C22  C27   107.44  3.000
 FJG  H221  C22  C23   108.24  3.000
 FJG  C27   C22  C23   110.40  3.000
 FJG  H221  C22  C21   107.79  3.000
 FJG  C27   C22  C21   110.84  3.000
 FJG  C23   C22  C21   111.96  3.000
 FJG  H241  C24  H242  106.40  3.000
 FJG  H241  C24  C25   110.34  3.000
 FJG  H242  C24  C25   109.27  3.000
 FJG  H241  C24  C23   109.96  3.000
 FJG  H242  C24  C23   109.37  3.000
 FJG  C25   C24  C23   111.36  3.000
 FJG  H261  C26  H262  106.42  3.000
 FJG  H261  C26  C27   110.10  3.000
 FJG  H262  C26  C27   109.19  3.000
 FJG  H261  C26  C25   110.43  3.000
 FJG  H262  C26  C25   109.20  3.000
 FJG  C27   C26  C25   111.37  3.000
 FJG  N30   C28  O29   124.15  3.000
 FJG  N30   C28  C18   115.64  3.000
 FJG  O29   C28  C18   120.20  3.000
 FJG  H012  C01  H013  107.67  3.000
 FJG  H012  C01  H011  108.34  3.000
 FJG  H013  C01  H011  108.19  3.000
 FJG  H012  C01  C02   111.33  3.000
 FJG  H013  C01  C02   109.04  3.000
 FJG  H011  C01  C02   112.12  3.000
 FJG  H021  C02  C38   106.90  3.000
 FJG  H021  C02  N03   108.42  3.000
 FJG  C38   C02  N03   109.08  3.000
 FJG  H021  C02  C01   109.19  3.000
 FJG  N03   C02  C01   111.01  3.000
 FJG  C38   C02  C01   112.09  3.000
 FJG  H031  N03  C04   119.04  3.000
 FJG  H031  N03  C02   117.12  3.000
 FJG  C04   N03  C02   123.28  3.000
 FJG  C06   C04  O05   121.08  3.000
 FJG  C06   C04  N03   115.77  3.000
 FJG  O05   C04  N03   123.15  3.000
 FJG  C11   C06  C07   119.69  3.000
 FJG  C11   C06  C04   117.97  3.000
 FJG  C07   C06  C04   122.33  3.000
 FJG  H071  C07  C08   118.84  3.000
 FJG  H071  C07  C06   120.89  3.000
 FJG  C08   C07  C06   120.27  3.000
 FJG  C16   C08  C09   120.33  3.000
 FJG  C09   C08  C07   119.12  3.000
 FJG  C16   C08  C07   120.55  3.000
 FJG  H091  C09  C08   119.80  3.000
 FJG  H091  C09  C10   118.94  3.000
 FJG  C08   C09  C10   121.26  3.000
 FJG  H111  C11  C06   119.83  3.000
 FJG  H111  C11  C10   119.35  3.000
 FJG  C06   C11  C10   120.81  3.000
 FJG  C14   C12  C15    60.15  3.000
 FJG  C15   C12  C13   118.23  3.000
 FJG  C14   C12  C13   118.17  3.000
 FJG  C15   C12  C10   118.44  3.000
 FJG  C13   C12  C10   113.81  3.000
 FJG  C14   C12  C10   117.94  3.000
 FJG  H141  C14  H142  114.12  3.000
 FJG  H141  C14  C12   118.29  3.000
 FJG  H142  C14  C12   117.97  3.000
 FJG  H141  C14  C15   117.58  3.000
 FJG  H142  C14  C15   118.62  3.000
 FJG  C12   C14  C15    59.86  3.000
 FJG  S17   C16  C08   121.28  3.000
 FJG  S17   C16  C20   109.59  3.000
 FJG  C08   C16  C20   129.14  3.000
 FJG  C18   S17  C16    89.53  3.000
 FJG  N19   C18  S17   114.14  3.000
 FJG  S17   C18  C28   123.79  3.000
 FJG  N19   C18  C28   122.06  3.000
 FJG  C18   N19  C20   112.27  3.000
 FJG  H232  C23  H231  106.37  3.000
 FJG  H232  C23  C24   109.25  3.000
 FJG  H231  C23  C24   109.97  3.000
 FJG  H232  C23  C22   108.75  3.000
 FJG  H231  C23  C22   110.48  3.000
 FJG  C24   C23  C22   111.85  3.000
 FJG  H252  C25  H251  106.47  3.000
 FJG  H252  C25  C26   109.31  3.000
 FJG  H251  C25  C26   110.40  3.000
 FJG  H252  C25  C24   109.24  3.000
 FJG  H251  C25  C24   110.30  3.000
 FJG  C26   C25  C24   111.01  3.000
 FJG  H271  C27  H272  106.43  3.000
 FJG  H271  C27  C26   110.17  3.000
 FJG  H272  C27  C26   109.50  3.000
 FJG  H271  C27  C22   109.75  3.000
 FJG  H272  C27  C22   109.21  3.000
 FJG  C26   C27  C22   111.65  3.000
 FJG  H301  N30  C31   117.57  3.000
 FJG  H301  N30  C28   119.69  3.000
 FJG  C31   N30  C28   121.93  3.000
 FJG  H311  C31  C34   116.58  3.000
 FJG  H311  C31  C32   116.33  3.000
 FJG  C34   C31  C32    88.49  3.000
 FJG  H311  C31  N30   109.07  3.000
 FJG  C34   C31  N30   111.28  3.000
 FJG  C32   C31  N30   113.94  3.000
 FJG  H321  C32  H322  108.59  3.000
 FJG  H321  C32  C33   118.59  3.000
 FJG  H322  C32  C33   111.82  3.000
 FJG  H321  C32  C31   116.89  3.000
 FJG  H322  C32  C31   111.05  3.000
 FJG  C33   C32  C31    88.77  3.000
 FJG  H331  C33  C35   108.09  3.000
 FJG  H331  C33  C34   110.08  3.000
 FJG  C35   C33  C34   119.25  3.000
 FJG  H331  C33  C32   110.20  3.000
 FJG  C34   C33  C32    88.74  3.000
 FJG  C35   C33  C32   119.25  3.000
 FJG  H341  C34  H342  108.13  3.000
 FJG  H341  C34  C33   112.04  3.000
 FJG  H342  C34  C33   118.71  3.000
 FJG  H341  C34  C31   110.95  3.000
 FJG  H342  C34  C31   116.97  3.000
 FJG  C33   C34  C31    89.06  3.000
 FJG  O37   C35  O36   126.76  3.000
 FJG  O37   C35  C33   116.70  3.000
 FJG  O36   C35  C33   116.52  3.000
 FJG  F41   C38  F40   107.16  3.000
 FJG  F41   C38  F39   107.21  3.000
 FJG  F40   C38  F39   106.72  3.000
 FJG  F41   C38  C02   111.51  3.000
 FJG  F40   C38  C02   112.10  3.000
 FJG  F39   C38  C02   111.83  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
 FJG  CONST_01  C07   C06  C11  C10     0.00   0.0  0
 FJG  CONST_02  C07   C08  C09  C10     0.00   0.0  0
 FJG  CONST_03  C16   C08  C09  C10   180.00   0.0  0
 FJG  CONST_04  S17   C18  N19  C20     0.00   0.0  0
 FJG  CONST_07  C18   S17  C16  C20     0.00   0.0  0
 FJG  CONST_08  C16   C08  C07  C06   180.00   0.0  0
 FJG  CONST_09  C09   C08  C07  C06     0.00   0.0  0
 FJG  CONST_10  C09   C10  C11  C06     0.00   0.0  0
 FJG  CONST_12  C11   C06  C07  C08     0.00   0.0  0
 FJG  CONST_13  N19   C20  C16  C08   180.00   0.0  0
 FJG  CONST_14  C18   S17  C16  C08   180.00   0.0  0
 FJG  CONST_15  C11   C10  C09  C08     0.00   0.0  0
 FJG  CONST_17  C18   N19  C20  C16     0.00   0.0  0
 FJG  CONST_18  N19   C18  S17  C16     0.00   0.0  0
 FJG  CONST_19  N19   C20  C16  S17     0.00   0.0  0
 FJG  CONST_20  C12   C10  C11  C06   180.00   0.0  0
 FJG  CONST_21  C12   C10  C09  C08   180.00   0.0  0
 FJG  CONST_22  C04   C06  C11  C10   180.00   0.0  0
 FJG  CONST_23  C28   C18  N19  C20   180.00   0.0  0
 FJG  CONST_24  C18   N19  C20  C21   180.00   0.0  0
 FJG  CONST_25  C08   C16  C20  C21     0.00   0.0  0
 FJG  CONST_26  S17   C16  C20  C21   180.00   0.0  0
 FJG  CONST_27  C16   S17  C18  C28   180.00   0.0  0
 FJG  CONST_28  C08   C07  C06  C04   180.00   0.0  0
 FJG  CONST_29  H111  C11  C06  C07   180.00   0.0  0
 FJG  CONST_30  H091  C09  C08  C07   180.00   0.0  0
 FJG  CONST_31  H071  C07  C08  C09   180.00   0.0  0
 FJG  CONST_32  C31   N30  C28  C18   180.00   0.0  0
 FJG  CONST_33  C06   C04  N03  C02   180.00   0.0  0
 FJG  CONST_34  C31   N30  C28  O29     0.00   0.0  0
 FJG  CONST_35  H031  N03  C04  C06     0.00   0.0  0
 FJG  CONST_36  H301  N30  C28  C18     0.00   0.0  0
 FJG  CONST_37  O05   C04  N03  C02     0.00   0.0  0
 FJG  Var_01    C15   C14  C12  C10  -108.49  30.0  1
 FJG  Var_02    C11   C10  C12  C15    52.92  30.0  2
 FJG  Var_03    C25   C24  C23  C22   -55.41  30.0  1
 FJG  Var_04    C25   C26  C27  C22    55.81  30.0  1
 FJG  Var_05    C27   C26  C25  C24   -55.21  30.0  1
 FJG  Var_06    C23   C24  C25  C26    54.96  30.0  1
 FJG  Var_07    N19   C20  C21  C22  -101.50  30.0  2
 FJG  Var_08    C07   C06  C04  N03    30.18  30.0  2
 FJG  Var_09    O29   C28  C18  S17   155.23  30.0  2
 FJG  Var_10    H131  C13  C12  C10    61.20  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
 FJG  chir_01  C22  C21  C23  C27  negativ
 FJG  chir_02  C02  C01  C38  N03  positiv
 FJG  chir_04  C31  C32  N30  C34  positiv
 FJG  chir_05  C33  C35  C32  C34  negativ
 FJG  chir_06  C12  C14  C13  C15  both

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
 FJG  plan-1  C20   0.020
 FJG  plan-1  C21   0.020
 FJG  plan-1  C28   0.020
 FJG  plan-1  C08   0.020
 FJG  plan-1  C16   0.020
 FJG  plan-1  S17   0.020
 FJG  plan-1  C18   0.020
 FJG  plan-1  N19   0.020
 FJG  plan-2  C10   0.020
 FJG  plan-2  C04   0.020
 FJG  plan-2  C06   0.020
 FJG  plan-2  C07   0.020
 FJG  plan-2  C08   0.020
 FJG  plan-2  C09   0.020
 FJG  plan-2  C11   0.020
 FJG  plan-2  C12   0.020
 FJG  plan-2  C16   0.020
 FJG  plan-2  H071  0.020
 FJG  plan-2  H091  0.020
 FJG  plan-2  H111  0.020
 FJG  plan-3  C28   0.020
 FJG  plan-3  C18   0.020
 FJG  plan-3  O29   0.020
 FJG  plan-3  N30   0.020
 FJG  plan-3  C31   0.020
 FJG  plan-3  H301  0.020
 FJG  plan-4  C02   0.020
 FJG  plan-4  N03   0.020
 FJG  plan-4  C04   0.020
 FJG  plan-4  O05   0.020
 FJG  plan-4  C06   0.020
 FJG  plan-4  H031  0.020
 FJG  plan-5  C33   0.020
 FJG  plan-5  C35   0.020
 FJG  plan-5  O36   0.020
 FJG  plan-5  O37   0.020

