# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  2 21:48:52 2021
#   Inital geometry file: a 185 line input string
#   Ligand name: 5-[[4-(4-methoxyphenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)c2ccc(CN([C@H]3CCCc4ccccc34)C(=O)c5cc(C(O)=O)c(cc5C(O)=O)C(O)=O)cc2
#
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
 XIG  XIG  '5-[[4-(4-methoxyphenyl)phenyl]methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]benzene-1,2,4-tricarboxylic acid'  ligand  72  43  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XIG
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
 XIG  C1    C  CH3   0  -0.436  45.5358  60.6499  32.0240
 XIG  O2    O  O2    0  -0.470  45.1426  59.6128  31.1473
 XIG  C3    C  CR6   0   0.371  43.8330  59.4597  30.8792
 XIG  C4    C  CR16  0  -0.327  43.4942  58.4243  30.0052
 XIG  C5    C  CR16  0  -0.298  42.1739  58.1976  29.6701
 XIG  C6    C  CR6   0   0.070  41.1419  58.9865  30.1890
 XIG  C7    C  CR16  0  -0.300  41.4975  60.0116  31.0613
 XIG  C8    C  CR16  0  -0.367  42.8199  60.2550  31.4089
 XIG  C9    C  CR6   0   0.083  39.7344  58.7399  29.8234
 XIG  C10   C  CR16  0  -0.303  39.2640  57.4459  29.5928
 XIG  C11   C  CR16  0  -0.301  37.9414  57.2165  29.2500
 XIG  C12   C  CR6   0   0.123  37.0387  58.2668  29.1210
 XIG  C13   C  CH2   0  -0.366  35.6260  57.9790  28.6822
 XIG  N14   N  NT    0  -0.458  34.6325  58.8912  29.2267
 XIG  C15   C  CH1   0  -0.184  33.7254  59.6383  28.3351
 XIG  C16   C  CH2   0  -0.443  34.2872  60.9797  27.8681
 XIG  C17   C  CH2   0  -0.466  35.2683  60.8416  26.7147
 XIG  C18   C  CH2   0  -0.498  34.5636  60.2350  25.5127
 XIG  C19   C  CR6   0   0.080  33.7109  59.0419  25.8585
 XIG  C20   C  CR16  0  -0.300  33.2931  58.1909  24.8326
 XIG  C21   C  CR16  0  -0.249  32.4871  57.0956  25.0850
 XIG  C22   C  CR16  0  -0.269  32.0770  56.8302  26.3872
 XIG  C23   C  CR16  0  -0.279  32.4850  57.6645  27.4120
 XIG  C24   C  CR6   0   0.061  33.2997  58.7706  27.1654
 XIG  C25   C  C     0   0.548  34.4762  58.8643  30.5658
 XIG  O26   O  O     0  -0.459  35.1035  58.1195  31.2984
 XIG  C27   C  CR6   0  -0.050  33.6107  59.9256  31.1969
 XIG  C28   C  CR16  0  -0.272  34.1858  61.1796  31.3462
 XIG  C29   C  CR6   0  -0.032  33.5316  62.1978  32.0265
 XIG  C30   C  C     0   0.526  34.0999  63.5743  32.0605
 XIG  O31   O  OH1   0  -0.581  35.4033  63.5952  31.8603
 XIG  O32   O  O     0  -0.421  33.4172  64.5533  32.2254
 XIG  C33   C  CR6   0   0.016  32.2817  61.9516  32.5912
 XIG  C34   C  CR16  0  -0.275  31.7050  60.7004  32.4507
 XIG  C35   C  CR6   0  -0.069  32.3610  59.6828  31.7653
 XIG  C36   C  C     0   0.541  31.7319  58.3440  31.6072
 XIG  O37   O  OH1   0  -0.582  30.6704  58.1793  32.3727
 XIG  O38   O  O     0  -0.423  32.1579  57.5049  30.8531
 XIG  C39   C  C     0   0.468  31.5214  62.9681  33.3841
 XIG  O40   O  O     0  -0.420  30.4243  63.3530  33.0766
 XIG  O41   O  OH1   0  -0.577  32.1610  63.2975  34.4904
 XIG  C42   C  CR16  0  -0.284  37.5026  59.5573  29.3517
 XIG  C43   C  CR16  0  -0.304  38.8243  59.7905  29.6973
 XIG  H11   H  HCR6  0   0.249  37.6054  56.1985  29.0918
 XIG  H4    H  HCR6  0   0.263  44.2757  57.8038  29.5845
 XIG  H5    H  HCR6  0   0.254  41.9481  57.3985  28.9747
 XIG  H7    H  HCR6  0   0.255  40.7307  60.6348  31.5046
 XIG  H8    H  HCR6  0   0.279  43.0342  61.0624  32.0958
 XIG  H10   H  HCR6  0   0.252  39.9307  56.6001  29.7070
 XIG  H1    H  HCH3  0   0.229  45.2459  61.6345  31.6482
 XIG  H1A   H  HCH3  0   0.260  46.6202  60.6058  32.0883
 XIG  H1B   H  HCH3  0   0.229  45.1183  60.5184  33.0258
 XIG  H15   H  HCH1  0   0.287  32.8259  59.8456  28.9177
 XIG  H20   H  HCR6  0   0.248  33.6147  58.3966  23.8178
 XIG  H21   H  HCR6  0   0.254  32.1801  56.4494  24.2725
 XIG  H22   H  HCR6  0   0.253  31.4444  55.9781  26.5997
 XIG  H23   H  HCR6  0   0.270  32.1721  57.4550  28.4267
 XIG  H28   H  HCR6  0   0.281  35.1633  61.3677  30.9236
 XIG  H13   H  HCH2  0   0.285  35.5722  58.0405  27.5955
 XIG  H13A  H  HCH2  0   0.272  35.3672  56.9472  28.9339
 XIG  H34   H  HCR6  0   0.295  30.7351  60.5155  32.8911
 XIG  H42   H  HCR6  0   0.244  36.8323  60.4032  29.2623
 XIG  H43   H  HCR6  0   0.251  39.1516  60.8113  29.8510
 XIG  H16   H  HCH2  0   0.250  33.4419  61.5923  27.5395
 XIG  H16A  H  HCH2  0   0.239  34.7332  61.5139  28.7084
 XIG  H17   H  HCH2  0   0.252  35.6719  61.8199  26.4495
 XIG  H17A  H  HCH2  0   0.234  36.1274  60.2288  27.0025
 XIG  H18   H  HCH2  0   0.253  35.2875  59.9571  24.7436
 XIG  H18A  H  HCH2  0   0.250  33.9213  60.9943  25.0534
 XIG  HO31  H  HOH1  0   0.498  35.7270  64.5089  31.8324
 XIG  HO37  H  HOH1  0   0.498  30.2864  57.3004  32.2318
 XIG  HO41  H  HOH1  0   0.493  31.6541  63.9545  34.9931

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
 XIG  H1A   C1    single    0.970  0.020  1.090
 XIG  O2    C1    single    1.414  0.020  1.414
 XIG  C1    H1    single    0.970  0.020  1.090
 XIG  C1    H1B   single    0.970  0.020  1.090
 XIG  C3    O2    single    1.346  0.020  1.346
 XIG  C4    C3    aromatic  1.397  0.020  1.397
 XIG  C3    C8    aromatic  1.393  0.020  1.393
 XIG  C5    C4    aromatic  1.381  0.020  1.381
 XIG  H4    C4    single    0.930  0.020  1.080
 XIG  H5    C5    single    0.930  0.020  1.080
 XIG  C5    C6    aromatic  1.399  0.020  1.399
 XIG  C9    C6    single    1.475  0.020  1.475
 XIG  C6    C7    aromatic  1.392  0.020  1.392
 XIG  C7    H7    single    0.930  0.020  1.080
 XIG  C7    C8    aromatic  1.389  0.020  1.389
 XIG  C8    H8    single    0.930  0.020  1.080
 XIG  C43   C9    aromatic  1.396  0.020  1.396
 XIG  C9    C10   aromatic  1.396  0.020  1.396
 XIG  C11   C10   aromatic  1.385  0.020  1.385
 XIG  C10   H10   single    0.930  0.020  1.080
 XIG  C12   C11   aromatic  1.391  0.020  1.391
 XIG  C11   H11   single    0.930  0.020  1.080
 XIG  C13   C12   single    1.507  0.020  1.507
 XIG  C42   C12   aromatic  1.391  0.020  1.391
 XIG  H13   C13   single    0.970  0.020  1.090
 XIG  H13A  C13   single    0.970  0.020  1.090
 XIG  C13   N14   single    1.454  0.020  1.454
 XIG  C15   N14   single    1.475  0.020  1.475
 XIG  N14   C25   single    1.348  0.020  1.348
 XIG  C24   C15   single    1.517  0.020  1.517
 XIG  C16   C15   single    1.527  0.020  1.527
 XIG  C15   H15   single    0.970  0.020  1.090
 XIG  C17   C16   single    1.521  0.020  1.521
 XIG  H16   C16   single    0.970  0.020  1.090
 XIG  C16   H16A  single    0.970  0.020  1.090
 XIG  C18   C17   single    1.520  0.020  1.520
 XIG  H17   C17   single    0.970  0.020  1.090
 XIG  H17A  C17   single    0.970  0.020  1.090
 XIG  H18A  C18   single    0.970  0.020  1.090
 XIG  H18   C18   single    0.970  0.020  1.090
 XIG  C18   C19   single    1.507  0.020  1.507
 XIG  C20   C19   aromatic  1.397  0.020  1.397
 XIG  C19   C24   aromatic  1.397  0.020  1.397
 XIG  H20   C20   single    0.930  0.020  1.080
 XIG  C20   C21   aromatic  1.383  0.020  1.383
 XIG  H21   C21   single    0.930  0.020  1.080
 XIG  C21   C22   aromatic  1.391  0.020  1.391
 XIG  C22   H22   single    0.930  0.020  1.080
 XIG  C22   C23   aromatic  1.383  0.020  1.383
 XIG  C24   C23   aromatic  1.396  0.020  1.396
 XIG  C23   H23   single    0.930  0.020  1.080
 XIG  C25   O26   double    1.219  0.020  1.219
 XIG  C25   C27   single    1.508  0.020  1.508
 XIG  C27   C28   aromatic  1.388  0.020  1.388
 XIG  C27   C35   aromatic  1.394  0.020  1.394
 XIG  H28   C28   single    0.930  0.020  1.080
 XIG  C28   C29   aromatic  1.388  0.020  1.388
 XIG  C29   C30   single    1.490  0.020  1.490
 XIG  C29   C33   aromatic  1.393  0.020  1.393
 XIG  O32   C30   double    1.205  0.020  1.205
 XIG  C30   O31   single    1.319  0.020  1.319
 XIG  O31   HO31  single    0.850  0.020  0.980
 XIG  C34   C33   aromatic  1.385  0.020  1.385
 XIG  C33   C39   single    1.497  0.020  1.497
 XIG  C35   C34   aromatic  1.391  0.020  1.391
 XIG  C34   H34   single    0.930  0.020  1.080
 XIG  C36   C35   single    1.488  0.020  1.488
 XIG  O38   C36   double    1.206  0.020  1.206
 XIG  C36   O37   single    1.319  0.020  1.319
 XIG  O37   HO37  single    0.850  0.020  0.980
 XIG  C39   O40   double    1.203  0.020  1.203
 XIG  C39   O41   single    1.320  0.020  1.320
 XIG  O41   HO41  single    0.850  0.020  0.980
 XIG  H42   C42   single    0.930  0.020  1.080
 XIG  C42   C43   aromatic  1.386  0.020  1.386
 XIG  H43   C43   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
 XIG  H1B   C1   H1A  108.78  3.000
 XIG  H1B   C1   H1   108.79  3.000
 XIG  H1A   C1   H1   108.75  3.000
 XIG  H1B   C1   O2   111.95  3.000
 XIG  H1    C1   O2   111.95  3.000
 XIG  H1A   C1   O2   106.52  3.000
 XIG  C3    O2   C1   118.53  3.000
 XIG  C8    C3   C4   119.01  3.000
 XIG  C8    C3   O2   124.56  3.000
 XIG  C4    C3   O2   116.43  3.000
 XIG  H4    C4   C5   120.11  3.000
 XIG  H4    C4   C3   119.53  3.000
 XIG  C5    C4   C3   120.36  3.000
 XIG  H5    C5   C6   120.02  3.000
 XIG  C6    C5   C4   121.52  3.000
 XIG  H5    C5   C4   118.44  3.000
 XIG  C9    C6   C7   121.47  3.000
 XIG  C7    C6   C5   117.34  3.000
 XIG  C9    C6   C5   121.19  3.000
 XIG  H7    C7   C8   118.09  3.000
 XIG  C8    C7   C6   121.94  3.000
 XIG  H7    C7   C6   119.96  3.000
 XIG  H8    C8   C7   118.58  3.000
 XIG  H8    C8   C3   121.59  3.000
 XIG  C7    C8   C3   119.83  3.000
 XIG  C43   C9   C10  117.59  3.000
 XIG  C10   C9   C6   121.16  3.000
 XIG  C43   C9   C6   121.25  3.000
 XIG  H10   C10  C11  118.98  3.000
 XIG  H10   C10  C9   119.94  3.000
 XIG  C11   C10  C9   121.06  3.000
 XIG  H11   C11  C12  119.65  3.000
 XIG  H11   C11  C10  119.18  3.000
 XIG  C12   C11  C10  121.17  3.000
 XIG  C42   C12  C13  122.56  3.000
 XIG  C42   C12  C11  117.96  3.000
 XIG  C13   C12  C11  119.42  3.000
 XIG  H13A  C13  H13  105.73  3.000
 XIG  H13A  C13  N14  110.12  3.000
 XIG  H13   C13  N14  107.71  3.000
 XIG  N14   C13  C12  114.30  3.000
 XIG  H13A  C13  C12  109.58  3.000
 XIG  H13   C13  C12  109.02  3.000
 XIG  C25   N14  C15  122.62  3.000
 XIG  C25   N14  C13  116.01  3.000
 XIG  C15   N14  C13  120.75  3.000
 XIG  H15   C15  C24  106.79  3.000
 XIG  H15   C15  C16  107.43  3.000
 XIG  C24   C15  C16  111.70  3.000
 XIG  H15   C15  N14  106.28  3.000
 XIG  C16   C15  N14  113.79  3.000
 XIG  C24   C15  N14  110.41  3.000
 XIG  H16A  C16  H16  105.84  3.000
 XIG  H16A  C16  C17  111.41  3.000
 XIG  H16   C16  C17  108.75  3.000
 XIG  H16A  C16  C15  110.18  3.000
 XIG  H16   C16  C15  107.41  3.000
 XIG  C17   C16  C15  112.92  3.000
 XIG  H17A  C17  H17  106.01  3.000
 XIG  H17A  C17  C18  110.41  3.000
 XIG  H17   C17  C18  109.71  3.000
 XIG  H17A  C17  C16  110.98  3.000
 XIG  H17   C17  C16  109.97  3.000
 XIG  C18   C17  C16  109.70  3.000
 XIG  H18A  C18  H18  105.65  3.000
 XIG  H18   C18  C19  109.59  3.000
 XIG  H18A  C18  C19  108.26  3.000
 XIG  C19   C18  C17  113.39  3.000
 XIG  H18   C18  C17  110.56  3.000
 XIG  H18A  C18  C17  109.07  3.000
 XIG  C24   C19  C20  118.74  3.000
 XIG  C24   C19  C18  122.36  3.000
 XIG  C20   C19  C18  118.89  3.000
 XIG  H20   C20  C21  119.60  3.000
 XIG  C21   C20  C19  121.51  3.000
 XIG  H20   C20  C19  118.89  3.000
 XIG  H21   C21  C22  120.35  3.000
 XIG  C22   C21  C20  119.59  3.000
 XIG  H21   C21  C20  120.06  3.000
 XIG  H22   C22  C23  120.12  3.000
 XIG  C23   C22  C21  119.45  3.000
 XIG  H22   C22  C21  120.42  3.000
 XIG  H23   C23  C24  119.19  3.000
 XIG  H23   C23  C22  119.52  3.000
 XIG  C24   C23  C22  121.29  3.000
 XIG  C23   C24  C19  119.41  3.000
 XIG  C23   C24  C15  118.74  3.000
 XIG  C19   C24  C15  121.85  3.000
 XIG  C27   C25  O26  118.30  3.000
 XIG  C27   C25  N14  117.91  3.000
 XIG  O26   C25  N14  123.33  3.000
 XIG  C35   C27  C28  119.01  3.000
 XIG  C35   C27  C25  124.23  3.000
 XIG  C28   C27  C25  116.31  3.000
 XIG  H28   C28  C29  119.33  3.000
 XIG  C29   C28  C27  121.35  3.000
 XIG  H28   C28  C27  119.32  3.000
 XIG  C33   C29  C30  119.75  3.000
 XIG  C33   C29  C28  119.45  3.000
 XIG  C30   C29  C28  120.61  3.000
 XIG  O32   C30  O31  124.60  3.000
 XIG  O31   C30  C29  112.85  3.000
 XIG  O32   C30  C29  122.54  3.000
 XIG  HO31  O31  C30  110.44  3.000
 XIG  C39   C33  C34  117.11  3.000
 XIG  C39   C33  C29  123.40  3.000
 XIG  C34   C33  C29  119.48  3.000
 XIG  H34   C34  C35  119.91  3.000
 XIG  H34   C34  C33  119.13  3.000
 XIG  C35   C34  C33  120.96  3.000
 XIG  C36   C35  C34  120.74  3.000
 XIG  C36   C35  C27  119.50  3.000
 XIG  C34   C35  C27  119.74  3.000
 XIG  O38   C36  O37  124.08  3.000
 XIG  O37   C36  C35  113.02  3.000
 XIG  O38   C36  C35  122.91  3.000
 XIG  HO37  O37  C36  110.34  3.000
 XIG  O41   C39  O40  125.21  3.000
 XIG  O41   C39  C33  111.56  3.000
 XIG  O40   C39  C33  123.05  3.000
 XIG  HO41  O41  C39  110.50  3.000
 XIG  H42   C42  C43  118.65  3.000
 XIG  C43   C42  C12  121.04  3.000
 XIG  H42   C42  C12  120.31  3.000
 XIG  H43   C43  C42  118.83  3.000
 XIG  H43   C43  C9   119.98  3.000
 XIG  C42   C43  C9   121.18  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
 XIG  CONST_01  C6    C5   C4   C3      0.00   0.0  0
 XIG  CONST_02  C6    C7   C8   C3      0.00   0.0  0
 XIG  CONST_03  C7    C8   C3   C4      0.00   0.0  0
 XIG  CONST_04  C9    C6   C5   C4    180.00   0.0  0
 XIG  CONST_05  C7    C6   C5   C4      0.00   0.0  0
 XIG  CONST_06  C8    C3   C4   C5      0.00   0.0  0
 XIG  CONST_09  C8    C7   C6   C5      0.00   0.0  0
 XIG  CONST_10  C42   C43  C9   C6    180.00   0.0  0
 XIG  CONST_11  C11   C10  C9   C6    180.00   0.0  0
 XIG  CONST_14  C9    C6   C7   C8    180.00   0.0  0
 XIG  CONST_15  C12   C42  C43  C9      0.00   0.0  0
 XIG  CONST_16  C12   C11  C10  C9      0.00   0.0  0
 XIG  CONST_17  C42   C43  C9   C10     0.00   0.0  0
 XIG  CONST_18  C42   C12  C11  C10     0.00   0.0  0
 XIG  CONST_19  C43   C9   C10  C11     0.00   0.0  0
 XIG  CONST_20  C43   C42  C12  C11     0.00   0.0  0
 XIG  CONST_21  C22   C21  C20  C19     0.00   0.0  0
 XIG  CONST_22  C22   C23  C24  C19     0.00   0.0  0
 XIG  CONST_23  C23   C24  C19  C20     0.00   0.0  0
 XIG  CONST_24  C23   C22  C21  C20     0.00   0.0  0
 XIG  CONST_25  C24   C19  C20  C21     0.00   0.0  0
 XIG  CONST_26  C24   C23  C22  C21     0.00   0.0  0
 XIG  CONST_27  C33   C29  C28  C27     0.00   0.0  0
 XIG  CONST_28  C33   C34  C35  C27     0.00   0.0  0
 XIG  CONST_29  C34   C35  C27  C28     0.00   0.0  0
 XIG  CONST_30  C34   C33  C29  C28     0.00   0.0  0
 XIG  CONST_31  C35   C27  C28  C29     0.00   0.0  0
 XIG  CONST_32  C35   C34  C33  C29     0.00   0.0  0
 XIG  CONST_33  C5    C4   C3   O2    180.00   0.0  0
 XIG  CONST_34  C7    C8   C3   O2    180.00   0.0  0
 XIG  CONST_35  C13   C12  C11  C10   180.00   0.0  0
 XIG  CONST_36  C43   C42  C12  C13   180.00   0.0  0
 XIG  CONST_37  C29   C28  C27  C25   180.00   0.0  0
 XIG  CONST_38  C34   C35  C27  C25   180.00   0.0  0
 XIG  CONST_39  C30   C29  C28  C27   180.00   0.0  0
 XIG  CONST_40  C36   C35  C27  C28   180.00   0.0  0
 XIG  CONST_41  C39   C33  C29  C28   180.00   0.0  0
 XIG  CONST_42  C34   C33  C29  C30   180.00   0.0  0
 XIG  CONST_43  C36   C35  C34  C33   180.00   0.0  0
 XIG  CONST_44  C39   C33  C34  C35   180.00   0.0  0
 XIG  CONST_45  H5    C5   C4   C3    180.00   0.0  0
 XIG  CONST_46  H7    C7   C8   C3    180.00   0.0  0
 XIG  CONST_47  H8    C8   C3   C4    180.00   0.0  0
 XIG  CONST_48  H4    C4   C5   C6    180.00   0.0  0
 XIG  CONST_49  H43   C43  C9   C6      0.00   0.0  0
 XIG  CONST_50  H10   C10  C9   C6      0.00   0.0  0
 XIG  CONST_51  H42   C42  C43  C9    180.00   0.0  0
 XIG  CONST_52  H11   C11  C10  C9    180.00   0.0  0
 XIG  CONST_53  H23   C23  C24  C15     0.00   0.0  0
 XIG  CONST_54  H20   C20  C19  C18     0.00   0.0  0
 XIG  CONST_55  H21   C21  C20  C19   180.00   0.0  0
 XIG  CONST_56  H22   C22  C21  C20   180.00   0.0  0
 XIG  CONST_57  H34   C34  C35  C27   180.00   0.0  0
 XIG  CONST_58  H28   C28  C29  C33   180.00   0.0  0
 XIG  CONST_60  C27   C25  N14  C13   180.00   0.0  0
 XIG  CONST_61  O26   C25  N14  C15   180.00   0.0  0
 XIG  CONST_62  HO31  O31  C30  C29   180.00   0.0  0
 XIG  CONST_63  HO41  O41  C39  C33   180.00   0.0  0
 XIG  CONST_64  HO37  O37  C36  C35   180.00   0.0  0
 XIG  CONST_65  O26   C25  N14  C13     0.00   0.0  0
 XIG  Var_01    C18   C17  C16  C15    61.74  30.0  1
 XIG  Var_02    C19   C18  C17  C16   -45.93  30.0  1
 XIG  Var_03    C20   C19  C18  C17  -163.62  30.0  1
 XIG  Var_04    C4    C3   O2   C1    179.83  30.0  3
 XIG  Var_05    N14   C13  C12  C11   148.93  30.0  3
 XIG  Var_06    C15   N14  C13  C12   124.65  30.0  3
 XIG  Var_07    C28   C27  C25  N14   -77.85  30.0  2
 XIG  Var_08    O38   C36  C35  C27   -10.72  30.0  2
 XIG  Var_09    O32   C30  C29  C28   154.73  30.0  2
 XIG  Var_10    O40   C39  C33  C29   120.76  30.0  2
 XIG  Var_11    H1A   C1   O2   C3   -179.13  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
 XIG  chir_01  C15  N14  C24  C16  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
 XIG  plan-1  O2    0.020
 XIG  plan-1  C3    0.020
 XIG  plan-1  C4    0.020
 XIG  plan-1  C5    0.020
 XIG  plan-1  C6    0.020
 XIG  plan-1  C7    0.020
 XIG  plan-1  C8    0.020
 XIG  plan-1  C9    0.020
 XIG  plan-1  H4    0.020
 XIG  plan-1  H5    0.020
 XIG  plan-1  H7    0.020
 XIG  plan-1  H8    0.020
 XIG  plan-2  C25   0.020
 XIG  plan-2  C27   0.020
 XIG  plan-2  C28   0.020
 XIG  plan-2  C29   0.020
 XIG  plan-2  C30   0.020
 XIG  plan-2  C33   0.020
 XIG  plan-2  C34   0.020
 XIG  plan-2  C35   0.020
 XIG  plan-2  C36   0.020
 XIG  plan-2  C39   0.020
 XIG  plan-2  H28   0.020
 XIG  plan-2  H34   0.020
 XIG  plan-3  C15   0.020
 XIG  plan-3  C18   0.020
 XIG  plan-3  C19   0.020
 XIG  plan-3  C20   0.020
 XIG  plan-3  C21   0.020
 XIG  plan-3  C22   0.020
 XIG  plan-3  C23   0.020
 XIG  plan-3  C24   0.020
 XIG  plan-3  H20   0.020
 XIG  plan-3  H21   0.020
 XIG  plan-3  H22   0.020
 XIG  plan-3  H23   0.020
 XIG  plan-4  C6    0.020
 XIG  plan-4  C9    0.020
 XIG  plan-4  C10   0.020
 XIG  plan-4  C11   0.020
 XIG  plan-4  C12   0.020
 XIG  plan-4  C13   0.020
 XIG  plan-4  C42   0.020
 XIG  plan-4  C43   0.020
 XIG  plan-4  H11   0.020
 XIG  plan-4  H10   0.020
 XIG  plan-4  H42   0.020
 XIG  plan-4  H43   0.020
 XIG  plan-5  C13   0.020
 XIG  plan-5  N14   0.020
 XIG  plan-5  C15   0.020
 XIG  plan-5  C25   0.020
 XIG  plan-5  O26   0.020
 XIG  plan-5  C27   0.020
 XIG  plan-6  C29   0.020
 XIG  plan-6  C30   0.020
 XIG  plan-6  O31   0.020
 XIG  plan-6  O32   0.020
 XIG  plan-6  HO31  0.020
 XIG  plan-7  C35   0.020
 XIG  plan-7  C36   0.020
 XIG  plan-7  O37   0.020
 XIG  plan-7  O38   0.020
 XIG  plan-7  HO37  0.020
 XIG  plan-8  C33   0.020
 XIG  plan-8  C39   0.020
 XIG  plan-8  O40   0.020
 XIG  plan-8  O41   0.020
 XIG  plan-8  HO41  0.020

