# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 05:39:00 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](NC(=O)c1ccc2n(Cc3ccc(cc3)c4ccccc4C(O)=O)c(C)c(C)c2c1)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
 538  538  '2-[4-[[2,3-dimethyl-5-[[(1S)-1-phenylpropyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid'  ligand  70  39  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_538
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
 538  C1    C  CH3    0  -0.668   -4.7124  -3.0985  -2.3660
 538  C2    C  CH2    0  -0.449   -5.6339  -2.7513  -1.2049
 538  C3    C  CH1    0  -0.132   -5.7278  -1.2488  -0.9326
 538  N4    N  NH1    0  -0.665   -4.4270  -0.7388  -0.5512
 538  C5    C  C      0   0.538   -4.1194   0.5707  -0.6146
 538  O6    O  O      0  -0.493   -4.8938   1.3977  -1.0802
 538  C7    C  CR6    0  -0.049   -2.7758   0.9590  -0.1018
 538  C8    C  CR16   0  -0.321   -2.1379   0.2468   0.9323
 538  C9    C  CR16   0  -0.297   -0.9068   0.6330   1.4255
 538  C10   C  CR56   0   0.354   -0.3022   1.7526   0.8579
 538  N11   N  NR5    0  -0.570    0.8875   2.3593   1.1328
 538  C12   C  CH2    0  -0.409    1.8573   1.9148   2.1073
 538  C13   C  CR6    0   0.106    2.9956   1.1244   1.5107
 538  C14   C  CR16   0  -0.300    4.3068   1.4067   1.8701
 538  C15   C  CR16   0  -0.300    5.3623   0.6688   1.3500
 538  C16   C  CR6    0   0.093    5.1349  -0.3639   0.4453
 538  C17   C  CR16   0  -0.276    3.8153  -0.6445   0.0885
 538  C18   C  CR16   0  -0.280    2.7629   0.0846   0.6123
 538  C19   C  CR6    0   0.056    6.2531  -1.1857  -0.0665
 538  C20   C  CR16   0  -0.299    7.1667  -1.7071   0.8520
 538  C21   C  CR16   0  -0.256    8.2099  -2.5258   0.4473
 538  C22   C  CR16   0  -0.258    8.3355  -2.8591  -0.8939
 538  C23   C  CR16   0  -0.285    7.4187  -2.3654  -1.8105
 538  C24   C  CR6    0  -0.088    6.3891  -1.5098  -1.4235
 538  C25   C  C      0   0.341    5.5056  -0.9157  -2.5129
 538  O26   O  O      0  -0.583    5.3256   0.3128  -2.4674
 538  O27   O  OC    -1  -0.601    5.0809  -1.7151  -3.3697
 538  C28   C  CR5    0   0.312    1.0537   3.4363   0.2795
 538  C29   C  CH3    0  -0.750    2.2669   4.2901   0.3612
 538  C30   C  CR5    0  -0.085   -0.0351   3.5445  -0.5424
 538  C31   C  CH3    0  -0.754   -0.2939   4.5542  -1.6081
 538  C32   C  CR56   0   0.093   -0.9182   2.4765  -0.1863
 538  C33   C  CR16   0  -0.405   -2.1703   2.0816  -0.6486
 538  C34   C  CR6    0   0.165   -6.7786  -0.9501   0.1146
 538  C35   C  CR16   0  -0.317   -8.0473  -0.5318  -0.2712
 538  C36   C  CR16   0  -0.241   -9.0380  -0.2988   0.6741
 538  C37   C  CR16   0  -0.271   -8.7674  -0.4804   2.0235
 538  C38   C  CR16   0  -0.241   -7.5018  -0.8971   2.4182
 538  C39   C  CR16   0  -0.310   -6.5156  -1.1308   1.4699
 538  H1    H  HCH3   0   0.225   -3.6797  -2.8041  -2.1768
 538  H1A   H  HCH3   0   0.238   -4.7167  -4.1725  -2.5511
 538  H1B   H  HCH3   0   0.226   -5.0353  -2.6026  -3.2829
 538  H2    H  HCH2   0   0.249   -6.6420  -3.1121  -1.4180
 538  H2A   H  HCH2   0   0.232   -5.3119  -3.2664  -0.2940
 538  H3    H  HCH1   0   0.254   -6.0266  -0.7564  -1.8628
 538  HN4   H  HNH1   0   0.404   -3.7273  -1.3944  -0.2429
 538  H8    H  HCR6   0   0.248   -2.6247  -0.6072   1.3866
 538  H9    H  HCR6   0   0.268   -0.4453   0.0739   2.2294
 538  H12   H  HCH2   0   0.285    2.2462   2.7820   2.6436
 538  H12A  H  HCH2   0   0.287    1.3299   1.3151   2.8511
 538  H14   H  HCR6   0   0.251    4.5119   2.2176   2.5597
 538  H15   H  HCR6   0   0.249    6.3761   0.9184   1.6387
 538  H17   H  HCR6   0   0.246    3.6066  -1.4584  -0.5951
 538  H18   H  HCR6   0   0.249    1.7511  -0.1675   0.3175
 538  H20   H  HCR6   0   0.248    7.0462  -1.4807   1.9048
 538  H21   H  HCR6   0   0.252    8.9097  -2.9114   1.1775
 538  H22   H  HCR6   0   0.249    9.1407  -3.5033  -1.2242
 538  H23   H  HCR6   0   0.247    7.5161  -2.6318  -2.8554
 538  H29   H  HCH3   0   0.257    3.1838   3.7096   0.2461
 538  H29A  H  HCH3   0   0.263    2.2544   5.0457  -0.4211
 538  H29B  H  HCH3   0   0.257    2.3308   4.8096   1.3201
 538  H31   H  HCH3   0   0.238   -0.3617   4.0881  -2.5936
 538  H31A  H  HCH3   0   0.238   -1.2365   5.0794  -1.4411
 538  H31B  H  HCH3   0   0.242    0.4910   5.3079  -1.6593
 538  H33   H  HCR6   0   0.245   -2.6648   2.6389  -1.4350
 538  H35   H  HCR6   0   0.248   -8.2623  -0.3813  -1.3230
 538  H36   H  HCR6   0   0.254  -10.0180   0.0326   0.3556
 538  H37   H  HCR6   0   0.254   -9.5348  -0.2951   2.7639
 538  H38   H  HCR6   0   0.254   -7.2805  -1.0387   3.4684
 538  H39   H  HCR6   0   0.242   -5.5318  -1.4502   1.7936

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
 538  C1   C2    single    1.522  0.020  1.522
 538  C1   H1    single    0.970  0.020  1.090
 538  C1   H1A   single    0.970  0.020  1.090
 538  C1   H1B   single    0.970  0.020  1.090
 538  C3   C2    single    1.530  0.020  1.530
 538  C2   H2    single    0.970  0.020  1.090
 538  C2   H2A   single    0.970  0.020  1.090
 538  N4   C3    single    1.448  0.020  1.448
 538  C3   C34   single    1.513  0.020  1.513
 538  C3   H3    single    0.970  0.020  1.090
 538  C5   N4    single    1.347  0.020  1.347
 538  N4   HN4   single    0.860  0.020  1.020
 538  C7   C5    single    1.490  0.020  1.490
 538  C5   O6    double    1.225  0.020  1.225
 538  C8   C7    aromatic  1.408  0.020  1.408
 538  C33  C7    aromatic  1.388  0.020  1.388
 538  C9   C8    aromatic  1.381  0.020  1.381
 538  C8   H8    single    0.930  0.020  1.080
 538  C10  C9    aromatic  1.393  0.020  1.393
 538  C9   H9    single    0.930  0.020  1.080
 538  N11  C10   aromatic  1.364  0.020  1.364
 538  C10  C32   aromatic  1.412  0.020  1.412
 538  C12  N11   single    1.445  0.020  1.445
 538  C28  N11   aromatic  1.384  0.020  1.384
 538  C12  C13   single    1.509  0.020  1.509
 538  C12  H12   single    0.970  0.020  1.090
 538  C12  H12A  single    0.970  0.020  1.090
 538  C18  C13   aromatic  1.394  0.020  1.394
 538  C13  C14   aromatic  1.389  0.020  1.389
 538  C14  C15   aromatic  1.389  0.020  1.389
 538  C14  H14   single    0.930  0.020  1.080
 538  C16  C15   aromatic  1.392  0.020  1.392
 538  C15  H15   single    0.930  0.020  1.080
 538  C17  C16   aromatic  1.395  0.020  1.395
 538  C16  C19   single    1.479  0.020  1.479
 538  C18  C17   aromatic  1.383  0.020  1.383
 538  C17  H17   single    0.930  0.020  1.080
 538  C18  H18   single    0.930  0.020  1.080
 538  C24  C19   aromatic  1.402  0.020  1.402
 538  C19  C20   aromatic  1.396  0.020  1.396
 538  C20  C21   aromatic  1.386  0.020  1.386
 538  C20  H20   single    0.930  0.020  1.080
 538  C22  C21   aromatic  1.388  0.020  1.388
 538  C21  H21   single    0.930  0.020  1.080
 538  C23  C22   aromatic  1.387  0.020  1.387
 538  C22  H22   single    0.930  0.020  1.080
 538  C24  C23   aromatic  1.393  0.020  1.393
 538  C23  H23   single    0.930  0.020  1.080
 538  C25  C24   single    1.523  0.020  1.523
 538  O26  C25   deloc     1.242  0.020  1.242
 538  C25  O27   deloc     1.246  0.020  1.246
 538  C29  C28   single    1.486  0.020  1.486
 538  C28  C30   aromatic  1.368  0.020  1.368
 538  C29  H29   single    0.970  0.020  1.090
 538  C29  H29A  single    0.970  0.020  1.090
 538  C29  H29B  single    0.970  0.020  1.090
 538  C30  C31   single    1.491  0.020  1.491
 538  C30  C32   aromatic  1.431  0.020  1.431
 538  C31  H31   single    0.970  0.020  1.090
 538  C31  H31A  single    0.970  0.020  1.090
 538  C31  H31B  single    0.970  0.020  1.090
 538  C32  C33   aromatic  1.392  0.020  1.392
 538  C33  H33   single    0.930  0.020  1.080
 538  C39  C34   aromatic  1.392  0.020  1.392
 538  C34  C35   aromatic  1.390  0.020  1.390
 538  C35  C36   aromatic  1.389  0.020  1.389
 538  C35  H35   single    0.930  0.020  1.080
 538  C37  C36   aromatic  1.388  0.020  1.388
 538  C36  H36   single    0.930  0.020  1.080
 538  C38  C37   aromatic  1.390  0.020  1.390
 538  C37  H37   single    0.930  0.020  1.080
 538  C39  C38   aromatic  1.388  0.020  1.388
 538  C38  H38   single    0.930  0.020  1.080
 538  C39  H39   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
 538  H1B   C1   H1A   107.69  3.000
 538  H1B   C1   H1    107.66  3.000
 538  H1A   C1   H1    107.41  3.000
 538  H1B   C1   C2    110.98  3.000
 538  H1A   C1   C2    110.60  3.000
 538  H1    C1   C2    112.30  3.000
 538  H2A   C2   H2    106.17  3.000
 538  H2A   C2   C3    109.39  3.000
 538  H2    C2   C3    107.62  3.000
 538  H2A   C2   C1    110.44  3.000
 538  H2    C2   C1    109.55  3.000
 538  C3    C2   C1    113.38  3.000
 538  H3    C3   C34   108.06  3.000
 538  H3    C3   N4    108.10  3.000
 538  C34   C3   N4    111.83  3.000
 538  H3    C3   C2    107.90  3.000
 538  C34   C3   C2    111.08  3.000
 538  N4    C3   C2    109.73  3.000
 538  HN4   N4   C5    119.26  3.000
 538  HN4   N4   C3    118.38  3.000
 538  C5    N4   C3    122.36  3.000
 538  C7    C5   O6    121.67  3.000
 538  O6    C5   N4    122.01  3.000
 538  C7    C5   N4    116.31  3.000
 538  C33   C7   C8    120.05  3.000
 538  C33   C7   C5    117.95  3.000
 538  C8    C7   C5    121.97  3.000
 538  H8    C8   C9    118.12  3.000
 538  H8    C8   C7    120.21  3.000
 538  C9    C8   C7    121.63  3.000
 538  H9    C9   C10   122.18  3.000
 538  H9    C9   C8    120.05  3.000
 538  C10   C9   C8    117.77  3.000
 538  C32   C10  N11   107.55  3.000
 538  C32   C10  C9    121.60  3.000
 538  N11   C10  C9    130.85  3.000
 538  C28   N11  C12   125.07  3.000
 538  C28   N11  C10   109.07  3.000
 538  C12   N11  C10   125.78  3.000
 538  H12A  C12  H12   105.90  3.000
 538  H12A  C12  C13   110.26  3.000
 538  H12   C12  C13   109.98  3.000
 538  H12A  C12  N11   107.72  3.000
 538  H12   C12  N11   109.04  3.000
 538  C13   C12  N11   113.63  3.000
 538  C18   C13  C14   118.43  3.000
 538  C14   C13  C12   120.24  3.000
 538  C18   C13  C12   121.32  3.000
 538  H14   C14  C15   119.46  3.000
 538  H14   C14  C13   119.69  3.000
 538  C15   C14  C13   120.84  3.000
 538  H15   C15  C16   119.81  3.000
 538  H15   C15  C14   119.28  3.000
 538  C16   C15  C14   120.89  3.000
 538  C19   C16  C17   120.97  3.000
 538  C19   C16  C15   120.91  3.000
 538  C17   C16  C15   118.04  3.000
 538  H17   C17  C18   119.24  3.000
 538  H17   C17  C16   119.65  3.000
 538  C18   C17  C16   121.10  3.000
 538  H18   C18  C17   118.99  3.000
 538  H18   C18  C13   120.32  3.000
 538  C17   C18  C13   120.69  3.000
 538  C24   C19  C20   119.14  3.000
 538  C20   C19  C16   118.32  3.000
 538  C24   C19  C16   122.46  3.000
 538  H20   C20  C21   119.39  3.000
 538  H20   C20  C19   119.23  3.000
 538  C21   C20  C19   121.38  3.000
 538  H21   C21  C22   120.53  3.000
 538  H21   C21  C20   119.99  3.000
 538  C22   C21  C20   119.47  3.000
 538  H22   C22  C23   120.11  3.000
 538  H22   C22  C21   120.33  3.000
 538  C23   C22  C21   119.56  3.000
 538  H23   C23  C24   119.05  3.000
 538  H23   C23  C22   119.38  3.000
 538  C24   C23  C22   121.56  3.000
 538  C25   C24  C23   118.00  3.000
 538  C25   C24  C19   123.08  3.000
 538  C23   C24  C19   118.85  3.000
 538  O27   C25  O26   127.59  3.000
 538  O27   C25  C24   116.04  3.000
 538  O26   C25  C24   116.33  3.000
 538  C30   C28  C29   129.59  3.000
 538  C30   C28  N11   109.65  3.000
 538  C29   C28  N11   120.75  3.000
 538  H29B  C29  H29A  107.55  3.000
 538  H29B  C29  H29   107.24  3.000
 538  H29A  C29  H29   107.66  3.000
 538  H29B  C29  C28   111.67  3.000
 538  H29A  C29  C28   110.50  3.000
 538  H29   C29  C28   112.00  3.000
 538  C32   C30  C31   125.19  3.000
 538  C32   C30  C28   106.42  3.000
 538  C31   C30  C28   128.39  3.000
 538  H31B  C31  H31A  107.24  3.000
 538  H31B  C31  H31   107.31  3.000
 538  H31A  C31  H31   106.84  3.000
 538  H31B  C31  C30   112.16  3.000
 538  H31A  C31  C30   111.49  3.000
 538  H31   C31  C30   111.52  3.000
 538  C33   C32  C30   133.18  3.000
 538  C33   C32  C10   119.51  3.000
 538  C30   C32  C10   107.31  3.000
 538  H33   C33  C32   120.38  3.000
 538  H33   C33  C7    120.20  3.000
 538  C32   C33  C7    119.41  3.000
 538  C39   C34  C35   118.78  3.000
 538  C35   C34  C3    120.06  3.000
 538  C39   C34  C3    121.12  3.000
 538  H35   C35  C36   119.71  3.000
 538  H35   C35  C34   119.47  3.000
 538  C36   C35  C34   120.82  3.000
 538  H36   C36  C37   120.17  3.000
 538  H36   C36  C35   119.79  3.000
 538  C37   C36  C35   120.04  3.000
 538  H37   C37  C38   120.18  3.000
 538  H37   C37  C36   120.29  3.000
 538  C38   C37  C36   119.53  3.000
 538  H38   C38  C39   119.71  3.000
 538  H38   C38  C37   120.06  3.000
 538  C39   C38  C37   120.23  3.000
 538  H39   C39  C38   119.37  3.000
 538  H39   C39  C34   120.03  3.000
 538  C38   C39  C34   120.60  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
 538  CONST_01  C10  C9   C8   C7     0.00   0.0  0
 538  CONST_02  C10  C32  C33  C7     0.00   0.0  0
 538  CONST_03  C30  C32  C33  C7   180.00   0.0  0
 538  CONST_04  C32  C33  C7   C8     0.00   0.0  0
 538  CONST_05  N11  C10  C9   C8   180.00   0.0  0
 538  CONST_06  C32  C10  C9   C8     0.00   0.0  0
 538  CONST_07  C33  C7   C8   C9     0.00   0.0  0
 538  CONST_08  C28  N11  C10  C9   180.00   0.0  0
 538  CONST_09  C30  C32  C10  C9   180.00   0.0  0
 538  CONST_10  C33  C32  C10  C9     0.00   0.0  0
 538  CONST_11  C30  C28  N11  C10    0.00   0.0  0
 538  CONST_12  C28  C30  C32  C10    0.00   0.0  0
 538  CONST_13  C30  C32  C10  N11    0.00   0.0  0
 538  CONST_14  C33  C32  C10  N11  180.00   0.0  0
 538  CONST_15  C32  C30  C28  N11    0.00   0.0  0
 538  CONST_16  C16  C17  C18  C13    0.00   0.0  0
 538  CONST_17  C16  C15  C14  C13    0.00   0.0  0
 538  CONST_18  C17  C18  C13  C14    0.00   0.0  0
 538  CONST_19  C17  C16  C15  C14    0.00   0.0  0
 538  CONST_20  C19  C16  C15  C14  180.00   0.0  0
 538  CONST_21  C18  C13  C14  C15    0.00   0.0  0
 538  CONST_22  C18  C17  C16  C15    0.00   0.0  0
 538  CONST_25  C23  C24  C19  C16  180.00   0.0  0
 538  CONST_26  C21  C20  C19  C16  180.00   0.0  0
 538  CONST_29  C19  C16  C17  C18  180.00   0.0  0
 538  CONST_30  C22  C23  C24  C19    0.00   0.0  0
 538  CONST_31  C22  C21  C20  C19    0.00   0.0  0
 538  CONST_32  C23  C24  C19  C20    0.00   0.0  0
 538  CONST_33  C23  C22  C21  C20    0.00   0.0  0
 538  CONST_34  C24  C19  C20  C21    0.00   0.0  0
 538  CONST_35  C24  C23  C22  C21    0.00   0.0  0
 538  CONST_36  C32  C10  N11  C28    0.00   0.0  0
 538  CONST_37  C33  C32  C30  C28  180.00   0.0  0
 538  CONST_38  C37  C38  C39  C34    0.00   0.0  0
 538  CONST_39  C37  C36  C35  C34    0.00   0.0  0
 538  CONST_40  C38  C39  C34  C35    0.00   0.0  0
 538  CONST_41  C38  C37  C36  C35    0.00   0.0  0
 538  CONST_42  C39  C34  C35  C36    0.00   0.0  0
 538  CONST_43  C39  C38  C37  C36    0.00   0.0  0
 538  CONST_44  C38  C39  C34  C3   180.00   0.0  0
 538  CONST_45  C36  C35  C34  C3   180.00   0.0  0
 538  CONST_46  C9   C8   C7   C5   180.00   0.0  0
 538  CONST_47  C32  C33  C7   C5   180.00   0.0  0
 538  CONST_48  C12  N11  C10  C9     0.00   0.0  0
 538  CONST_49  C29  C28  N11  C10  180.00   0.0  0
 538  CONST_50  C31  C30  C32  C10  180.00   0.0  0
 538  CONST_51  C31  C30  C28  N11  180.00   0.0  0
 538  CONST_52  C32  C10  N11  C12  180.00   0.0  0
 538  CONST_53  C30  C28  N11  C12  180.00   0.0  0
 538  CONST_54  C17  C18  C13  C12  180.00   0.0  0
 538  CONST_55  C15  C14  C13  C12  180.00   0.0  0
 538  CONST_56  C25  C24  C19  C16    0.00   0.0  0
 538  CONST_57  C25  C24  C19  C20  180.00   0.0  0
 538  CONST_58  C25  C24  C23  C22  180.00   0.0  0
 538  CONST_59  C32  C30  C28  C29  180.00   0.0  0
 538  CONST_60  C33  C32  C30  C31    0.00   0.0  0
 538  CONST_61  H9   C9   C8   C7   180.00   0.0  0
 538  CONST_62  H33  C33  C7   C8   180.00   0.0  0
 538  CONST_63  H8   C8   C9   C10  180.00   0.0  0
 538  CONST_64  H17  C17  C18  C13  180.00   0.0  0
 538  CONST_65  H15  C15  C14  C13  180.00   0.0  0
 538  CONST_66  H18  C18  C13  C14  180.00   0.0  0
 538  CONST_67  H14  C14  C15  C16  180.00   0.0  0
 538  CONST_68  H20  C20  C19  C16    0.00   0.0  0
 538  CONST_69  H23  C23  C24  C19  180.00   0.0  0
 538  CONST_70  H21  C21  C20  C19  180.00   0.0  0
 538  CONST_71  H22  C22  C21  C20  180.00   0.0  0
 538  CONST_72  H38  C38  C39  C34  180.00   0.0  0
 538  CONST_73  H36  C36  C35  C34  180.00   0.0  0
 538  CONST_74  H39  C39  C34  C35  180.00   0.0  0
 538  CONST_75  H37  C37  C36  C35  180.00   0.0  0
 538  CONST_76  H35  C35  C36  C37  180.00   0.0  0
 538  CONST_77  C7   C5   N4   C3   180.00   0.0  0
 538  CONST_78  HN4  N4   C5   C7     0.00   0.0  0
 538  CONST_79  O6   C5   N4   C3     0.00   0.0  0
 538  Var_01    C13  C12  N11  C10   98.60  30.0  3
 538  Var_02    C18  C13  C12  N11  -47.81  30.0  2
 538  Var_03    C8   C7   C5   N4   -30.14  30.0  2
 538  Var_04    O26  C25  C24  C19   46.16  30.0  3
 538  Var_05    H29  C29  C28  N11   56.53  30.0  2
 538  Var_06    H31  C31  C30  C28  116.89  30.0  2
 538  Var_07    H1   C1   C2   C3    62.78  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
 538  chir_01  C3  C2  N4  C34  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
 538  plan-1  C12  0.020
 538  plan-1  C13  0.020
 538  plan-1  C14  0.020
 538  plan-1  C15  0.020
 538  plan-1  C16  0.020
 538  plan-1  C17  0.020
 538  plan-1  C18  0.020
 538  plan-1  C19  0.020
 538  plan-1  H14  0.020
 538  plan-1  H15  0.020
 538  plan-1  H17  0.020
 538  plan-1  H18  0.020
 538  plan-2  C16  0.020
 538  plan-2  C19  0.020
 538  plan-2  C20  0.020
 538  plan-2  C21  0.020
 538  plan-2  C22  0.020
 538  plan-2  C23  0.020
 538  plan-2  C24  0.020
 538  plan-2  C25  0.020
 538  plan-2  H20  0.020
 538  plan-2  H21  0.020
 538  plan-2  H22  0.020
 538  plan-2  H23  0.020
 538  plan-3  C3   0.020
 538  plan-3  C34  0.020
 538  plan-3  C35  0.020
 538  plan-3  C36  0.020
 538  plan-3  C37  0.020
 538  plan-3  C38  0.020
 538  plan-3  C39  0.020
 538  plan-3  H35  0.020
 538  plan-3  H36  0.020
 538  plan-3  H37  0.020
 538  plan-3  H38  0.020
 538  plan-3  H39  0.020
 538  plan-4  C5   0.020
 538  plan-4  C7   0.020
 538  plan-4  C8   0.020
 538  plan-4  C9   0.020
 538  plan-4  C10  0.020
 538  plan-4  N11  0.020
 538  plan-4  C12  0.020
 538  plan-4  C28  0.020
 538  plan-4  C29  0.020
 538  plan-4  C30  0.020
 538  plan-4  C31  0.020
 538  plan-4  C32  0.020
 538  plan-4  C33  0.020
 538  plan-4  H8   0.020
 538  plan-4  H9   0.020
 538  plan-4  H33  0.020
 538  plan-5  C3   0.020
 538  plan-5  N4   0.020
 538  plan-5  C5   0.020
 538  plan-5  O6   0.020
 538  plan-5  C7   0.020
 538  plan-5  HN4  0.020
 538  plan-6  C24  0.020
 538  plan-6  C25  0.020
 538  plan-6  O26  0.020
 538  plan-6  O27  0.020

