# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 14:46:51 2021
#   Inital geometry file: a 218 line input string
#   Ligand name: (5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC\C=C/C\C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)[C@@H](O)CCCC(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
 LTX  LTX  '(5~{S},6~{R},7~{E},9~{E},11~{Z},14~{Z})-6-[(2~{R})-2-[[(4~{S})-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid'  ligand  90  43  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LTX
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
 LTX  O2   O  OH1   0  -0.584    1.6265   9.2323   -9.5037
 LTX  C1   C  C     0   0.550    2.6566   8.4301   -9.7599
 LTX  O1   O  O     0  -0.416    2.8073   7.8799  -10.8228
 LTX  C2   C  CH2   0  -0.569    3.6004   8.3371   -8.5920
 LTX  C3   C  CH2   0  -0.425    4.5665   7.1644   -8.6644
 LTX  C4   C  CH2   0  -0.422    3.8805   5.8154   -8.4804
 LTX  C5   C  CH1   0   0.053    4.8622   4.6538   -8.4510
 LTX  O3   O  OH1   0  -0.630    5.4801   4.5674   -9.7137
 LTX  C6   C  CH1   0  -0.460    4.1392   3.3487   -8.0801
 LTX  C7   C  C1    0  -0.159    3.1016   2.9433   -9.0604
 LTX  C8   C  C1    0  -0.212    1.8632   2.5587   -8.7251
 LTX  C9   C  C1    0  -0.214    0.8679   2.1414   -9.6865
 LTX  C10  C  C1    0  -0.225   -0.3729   1.7441   -9.3523
 LTX  C11  C  C1    0  -0.212   -1.3694   1.3530  -10.3257
 LTX  C12  C  C1    0  -0.174   -2.6198   0.9508  -10.0587
 LTX  C13  C  CH2   0  -0.578   -3.2567   0.8241   -8.7058
 LTX  C14  C  C1    0  -0.176   -4.1112   2.0299   -8.4279
 LTX  C15  C  C1    0  -0.180   -5.4397   2.1078   -8.4829
 LTX  C16  C  CH2   0  -0.479   -6.4058   1.0236   -8.8409
 LTX  C17  C  CH2   0  -0.401   -7.0684   1.2755  -10.1974
 LTX  C18  C  CH2   0  -0.399   -8.1123   0.2252  -10.5522
 LTX  C19  C  CH2   0  -0.410   -8.7715   0.4687  -11.9043
 LTX  C20  C  CH3   0  -0.642   -9.8132  -0.5857  -12.2511
 LTX  O32  O  O     0  -0.395    4.1058  -0.4688  -13.2865
 LTX  C21  C  C     0   0.504    4.4118  -0.1553  -12.1655
 LTX  O31  O  OH1   0  -0.582    4.7612   1.0679  -11.8044
 LTX  CA3  C  CH2   0  -0.356    4.4538  -1.1545  -11.0369
 LTX  C22  C  C     0   0.550    4.8471  -1.3493   -8.6626
 LTX  O33  O  O     0  -0.431    4.8835  -2.5683   -8.7282
 LTX  CA2  C  CH1   0  -0.207    5.0520  -0.6633   -7.3053
 LTX  SG2  S  S2    0  -0.041    5.4217   2.0303   -7.9642
 LTX  N2   N  NH1   0  -0.639    6.4496  -0.7298   -6.9529
 LTX  CD1  C  C     0   0.587    6.9341  -1.4791   -5.9361
 LTX  OE1  O  O     0  -0.433    6.2184  -2.1102   -5.1767
 LTX  CG1  C  CH2   0  -0.590    8.4432  -1.4754   -5.8347
 LTX  CB1  C  CH2   0  -0.425    8.9477  -1.9570   -4.4831
 LTX  CA1  C  CH1   0  -0.215   10.4692  -1.8346   -4.3296
 LTX  N1   N  NH2   0  -0.746   10.8691  -0.4460   -4.4116
 LTX  C23  C  C     0   0.523   11.1920  -2.6304   -5.3971
 LTX  O11  O  O     0  -0.391   11.9713  -2.1740   -6.1942
 LTX  O12  O  OH1   0  -0.581   10.8734  -3.9192   -5.3460
 LTX  H1   H  HOH1  0   0.452    1.0634   9.3046  -10.2889
 LTX  H2   H  HCH2  0   0.274    4.1590   9.2793   -8.5680
 LTX  H3   H  HCH2  0   0.249    3.0264   8.3136   -7.6623
 LTX  H4   H  HCH2  0   0.215    5.3123   7.2966   -7.8761
 LTX  H5   H  HCH2  0   0.255    5.1105   7.1880   -9.6095
 LTX  H6   H  HCH2  0   0.259    3.1449   5.6486   -9.2720
 LTX  H7   H  HCH2  0   0.204    3.3262   5.8161   -7.5367
 LTX  H8   H  HCH1  0   0.210    5.6057   4.8487   -7.6649
 LTX  H9   H  HOH1  0   0.431    6.2766   4.0318   -9.6496
 LTX  H10  H  HCH1  0   0.266    3.7139   3.4615   -7.0787
 LTX  H11  H  H     0   0.244    3.4021   2.9421  -10.1035
 LTX  H12  H  H     0   0.218    1.5670   2.5619   -7.6784
 LTX  H13  H  H     0   0.215    1.1553   2.1632  -10.7348
 LTX  H14  H  H     0   0.214   -0.6466   1.7256   -8.3013
 LTX  H15  H  H     0   0.218   -1.0661   1.4105  -11.3670
 LTX  H16  H  H     0   0.225   -3.2676   0.7241  -10.8993
 LTX  H17  H  HCH2  0   0.247   -3.8512  -0.0911   -8.6764
 LTX  H18  H  HCH2  0   0.239   -2.5005   0.7296   -7.9239
 LTX  H19  H  H     0   0.219   -3.5580   2.9329   -8.1869
 LTX  H20  H  H     0   0.214   -5.8894   3.0752   -8.2740
 LTX  H21  H  HCH2  0   0.222   -7.1851   0.9728   -8.0731
 LTX  H22  H  HCH2  0   0.216   -5.9213   0.0447   -8.8535
 LTX  H23  H  HCH2  0   0.212   -6.2954   1.3026  -10.9722
 LTX  H24  H  HCH2  0   0.207   -7.5338   2.2669  -10.1967
 LTX  H25  H  HCH2  0   0.203   -8.8828   0.2000   -9.7734
 LTX  H26  H  HCH2  0   0.202   -7.6469  -0.7669  -10.5495
 LTX  H27  H  HCH2  0   0.207   -8.0027   0.4935  -12.6827
 LTX  H28  H  HCH2  0   0.206   -9.2359   1.4599  -11.9060
 LTX  H29  H  HCH3  0   0.221  -10.2743  -0.3923  -13.2203
 LTX  H30  H  HCH3  0   0.210   -9.3665  -1.5810  -12.2907
 LTX  H31  H  HCH3  0   0.210  -10.6103  -0.6142  -11.5057
 LTX  H32  H  HOH1  0   0.460    4.7242   1.6716  -12.5623
 LTX  H33  H  HCH2  0   0.281    3.5260  -1.7306  -11.0776
 LTX  H34  H  HCH2  0   0.281    5.2589  -1.8594  -11.2676
 LTX  H35  H  HNH1  0   0.418    4.7258   0.4339   -9.6418
 LTX  H36  H  HCH1  0   0.315    4.5200  -1.2996   -6.5965
 LTX  H37  H  HCH2  0   0.282    4.4329   0.9565   -6.0568
 LTX  H38  H  HCH2  0   0.282    3.4392   0.7515   -7.4989
 LTX  H39  H  HNH1  0   0.372    7.1137  -0.2615   -7.5505
 LTX  H40  H  HCH2  0   0.263    8.8139  -2.1218   -6.6386
 LTX  H41  H  HCH2  0   0.259    8.8284  -0.4770   -6.0503
 LTX  H42  H  HCH2  0   0.234    8.4921  -1.3686   -3.6829
 LTX  H43  H  HCH2  0   0.262    8.6475  -2.9896   -4.3085
 LTX  H44  H  HCH1  0   0.243   10.7306  -2.3067   -3.3692
 LTX  H45  H  HNH2  0   0.325   10.4369   0.0590   -3.6482
 LTX  H46  H  HNH2  0   0.338   11.8675  -0.3557   -4.2734
 LTX  H48  H  HOH1  0   0.450   11.3432  -4.4043   -6.0406
 LTX  CB2  C  CH2   0  -0.553    4.4651   0.7329   -7.1230
 LTX  N3   N  NH1   0  -0.669    4.6448  -0.5710   -9.7329

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
 LTX  O32  C21  double  1.204  0.020  1.204
 LTX  C20  C19  single  1.522  0.020  1.522
 LTX  C19  C18  single  1.524  0.020  1.524
 LTX  C21  O31  single  1.322  0.020  1.322
 LTX  C21  CA3  single  1.508  0.020  1.508
 LTX  CA3  N3   single  1.441  0.020  1.441
 LTX  C18  C17  single  1.523  0.020  1.523
 LTX  C17  C16  single  1.531  0.020  1.531
 LTX  C11  C12  double  1.340  0.020  1.340
 LTX  C11  C10  single  1.447  0.020  1.447
 LTX  O1   C1   double  1.206  0.020  1.206
 LTX  O3   C5   single  1.408  0.020  1.408
 LTX  N3   C22  single  1.339  0.020  1.339
 LTX  C12  C13  single  1.501  0.020  1.501
 LTX  C9   C10  double  1.345  0.020  1.345
 LTX  C9   C8   single  1.445  0.020  1.445
 LTX  C16  C15  single  1.496  0.020  1.496
 LTX  O33  C22  double  1.221  0.020  1.221
 LTX  C7   C8   double  1.339  0.020  1.339
 LTX  C7   C6   single  1.484  0.020  1.484
 LTX  C22  CA2  single  1.535  0.020  1.535
 LTX  C1   C2   single  1.505  0.020  1.505
 LTX  C1   O2   single  1.331  0.020  1.331
 LTX  C5   C4   single  1.521  0.020  1.521
 LTX  C5   C6   single  1.537  0.020  1.537
 LTX  C3   C4   single  1.525  0.020  1.525
 LTX  C3   C2   single  1.521  0.020  1.521
 LTX  C13  C14  single  1.504  0.020  1.504
 LTX  C15  C14  double  1.332  0.020  1.332
 LTX  SG2  C6   single  1.843  0.020  1.843
 LTX  SG2  CB2  single  1.818  0.020  1.818
 LTX  CA2  CB2  single  1.526  0.020  1.526
 LTX  CA2  N2   single  1.443  0.020  1.443
 LTX  N2   CD1  single  1.353  0.020  1.353
 LTX  CD1  CG1  single  1.512  0.020  1.512
 LTX  CD1  OE1  double  1.220  0.020  1.220
 LTX  O11  C23  double  1.205  0.020  1.205
 LTX  CG1  CB1  single  1.521  0.020  1.521
 LTX  N1   CA1  single  1.447  0.020  1.447
 LTX  C23  O12  single  1.329  0.020  1.329
 LTX  C23  CA1  single  1.515  0.020  1.515
 LTX  CB1  CA1  single  1.534  0.020  1.534
 LTX  O2   H1   single  0.850  0.020  0.980
 LTX  C2   H2   single  0.970  0.020  1.090
 LTX  C2   H3   single  0.970  0.020  1.090
 LTX  C3   H4   single  0.970  0.020  1.090
 LTX  C3   H5   single  0.970  0.020  1.090
 LTX  C4   H6   single  0.970  0.020  1.090
 LTX  C4   H7   single  0.970  0.020  1.090
 LTX  C5   H8   single  0.970  0.020  1.090
 LTX  O3   H9   single  0.850  0.020  0.980
 LTX  C6   H10  single  0.970  0.020  1.090
 LTX  C7   H11  single  0.930  0.020  1.080
 LTX  C8   H12  single  0.930  0.020  1.080
 LTX  C9   H13  single  0.930  0.020  1.080
 LTX  C10  H14  single  0.930  0.020  1.080
 LTX  C11  H15  single  0.930  0.020  1.080
 LTX  C12  H16  single  0.930  0.020  1.080
 LTX  C13  H17  single  0.970  0.020  1.090
 LTX  C13  H18  single  0.970  0.020  1.090
 LTX  C14  H19  single  0.930  0.020  1.080
 LTX  C15  H20  single  0.930  0.020  1.080
 LTX  C16  H21  single  0.970  0.020  1.090
 LTX  C16  H22  single  0.970  0.020  1.090
 LTX  C17  H23  single  0.970  0.020  1.090
 LTX  C17  H24  single  0.970  0.020  1.090
 LTX  C18  H25  single  0.970  0.020  1.090
 LTX  C18  H26  single  0.970  0.020  1.090
 LTX  C19  H27  single  0.970  0.020  1.090
 LTX  C19  H28  single  0.970  0.020  1.090
 LTX  C20  H29  single  0.970  0.020  1.090
 LTX  C20  H30  single  0.970  0.020  1.090
 LTX  C20  H31  single  0.970  0.020  1.090
 LTX  O31  H32  single  0.850  0.020  0.980
 LTX  CA3  H33  single  0.970  0.020  1.090
 LTX  CA3  H34  single  0.970  0.020  1.090
 LTX  N3   H35  single  0.860  0.020  1.020
 LTX  CA2  H36  single  0.970  0.020  1.090
 LTX  CB2  H37  single  0.970  0.020  1.090
 LTX  CB2  H38  single  0.970  0.020  1.090
 LTX  N2   H39  single  0.860  0.020  1.020
 LTX  CG1  H40  single  0.970  0.020  1.090
 LTX  CG1  H41  single  0.970  0.020  1.090
 LTX  CB1  H42  single  0.970  0.020  1.090
 LTX  CB1  H43  single  0.970  0.020  1.090
 LTX  CA1  H44  single  0.970  0.020  1.090
 LTX  N1   H45  single  0.890  0.020  1.040
 LTX  N1   H46  single  0.890  0.020  1.040
 LTX  O12  H48  single  0.850  0.020  0.980

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
 LTX  H1   O2   C1   109.81  3.000
 LTX  C2   C1   O1   125.27  3.000
 LTX  C2   C1   O2   111.93  3.000
 LTX  O1   C1   O2   122.78  3.000
 LTX  H3   C2   H2   105.53  3.000
 LTX  H3   C2   C3   110.94  3.000
 LTX  H2   C2   C3   109.89  3.000
 LTX  H3   C2   C1   109.41  3.000
 LTX  H2   C2   C1   106.48  3.000
 LTX  C3   C2   C1   114.15  3.000
 LTX  H5   C3   H4   106.38  3.000
 LTX  H5   C3   C4   110.37  3.000
 LTX  H4   C3   C4   109.09  3.000
 LTX  H5   C3   C2   109.96  3.000
 LTX  H4   C3   C2   107.80  3.000
 LTX  C4   C3   C2   112.99  3.000
 LTX  H7   C4   H6   106.48  3.000
 LTX  H7   C4   C5   108.10  3.000
 LTX  H6   C4   C5   109.37  3.000
 LTX  H7   C4   C3   109.36  3.000
 LTX  H6   C4   C3   110.51  3.000
 LTX  C5   C4   C3   112.80  3.000
 LTX  H8   C5   C6   107.22  3.000
 LTX  H8   C5   O3   110.81  3.000
 LTX  C6   C5   O3   111.74  3.000
 LTX  H8   C5   C4   108.35  3.000
 LTX  C6   C5   C4   110.45  3.000
 LTX  O3   C5   C4   108.22  3.000
 LTX  H9   O3   C5   109.74  3.000
 LTX  H10  C6   SG2  106.67  3.000
 LTX  H10  C6   C7   111.17  3.000
 LTX  SG2  C6   C7   109.43  3.000
 LTX  H10  C6   C5   108.43  3.000
 LTX  SG2  C6   C5   107.17  3.000
 LTX  C7   C6   C5   113.67  3.000
 LTX  H11  C7   C8   119.75  3.000
 LTX  H11  C7   C6   116.20  3.000
 LTX  C8   C7   C6   124.03  3.000
 LTX  H12  C8   C9   116.96  3.000
 LTX  H12  C8   C7   119.46  3.000
 LTX  C9   C8   C7   123.58  3.000
 LTX  H13  C9   C10  119.30  3.000
 LTX  H13  C9   C8   116.97  3.000
 LTX  C10  C9   C8   123.73  3.000
 LTX  H14  C10  C11  118.22  3.000
 LTX  H14  C10  C9   118.55  3.000
 LTX  C11  C10  C9   123.23  3.000
 LTX  H15  C11  C12  117.87  3.000
 LTX  H15  C11  C10  116.00  3.000
 LTX  C12  C11  C10  126.13  3.000
 LTX  H16  C12  C13  115.30  3.000
 LTX  H16  C12  C11  117.72  3.000
 LTX  C13  C12  C11  126.93  3.000
 LTX  H18  C13  H17  106.58  3.000
 LTX  H18  C13  C14  109.31  3.000
 LTX  H17  C13  C14  110.97  3.000
 LTX  H18  C13  C12  111.03  3.000
 LTX  H17  C13  C12  109.04  3.000
 LTX  C14  C13  C12  109.88  3.000
 LTX  H19  C14  C15  117.94  3.000
 LTX  H19  C14  C13  114.72  3.000
 LTX  C15  C14  C13  127.31  3.000
 LTX  H20  C15  C16  115.08  3.000
 LTX  H20  C15  C14  117.18  3.000
 LTX  C16  C15  C14  127.72  3.000
 LTX  H22  C16  H21  106.39  3.000
 LTX  H22  C16  C17  109.22  3.000
 LTX  H21  C16  C17  108.72  3.000
 LTX  H22  C16  C15  111.46  3.000
 LTX  H21  C16  C15  108.99  3.000
 LTX  C17  C16  C15  111.87  3.000
 LTX  H24  C17  H23  106.15  3.000
 LTX  H24  C17  C18  109.46  3.000
 LTX  H23  C17  C18  109.65  3.000
 LTX  H24  C17  C16  109.41  3.000
 LTX  H23  C17  C16  109.01  3.000
 LTX  C18  C17  C16  112.94  3.000
 LTX  H26  C18  H25  106.03  3.000
 LTX  H26  C18  C19  109.31  3.000
 LTX  H25  C18  C19  109.28  3.000
 LTX  H26  C18  C17  109.43  3.000
 LTX  H25  C18  C17  109.41  3.000
 LTX  C19  C18  C17  113.15  3.000
 LTX  H28  C19  H27  106.05  3.000
 LTX  H28  C19  C20  109.67  3.000
 LTX  H27  C19  C20  109.54  3.000
 LTX  H28  C19  C18  109.25  3.000
 LTX  H27  C19  C18  109.32  3.000
 LTX  C20  C19  C18  112.80  3.000
 LTX  H31  C20  H30  107.44  3.000
 LTX  H31  C20  H29  107.62  3.000
 LTX  H30  C20  H29  107.60  3.000
 LTX  H31  C20  C19  111.24  3.000
 LTX  H30  C20  C19  111.09  3.000
 LTX  H29  C20  C19  111.65  3.000
 LTX  CA3  C21  O31  113.65  3.000
 LTX  CA3  C21  O32  122.11  3.000
 LTX  O31  C21  O32  124.23  3.000
 LTX  H32  O31  C21  110.63  3.000
 LTX  H34  CA3  H33  106.08  3.000
 LTX  H34  CA3  N3   110.72  3.000
 LTX  H33  CA3  N3   111.08  3.000
 LTX  H34  CA3  C21  106.83  3.000
 LTX  H33  CA3  C21  107.33  3.000
 LTX  N3   CA3  C21  114.36  3.000
 LTX  CA2  C22  O33  119.32  3.000
 LTX  CA2  C22  N3   117.87  3.000
 LTX  O33  C22  N3   122.81  3.000
 LTX  H36  CA2  N2   106.66  3.000
 LTX  H36  CA2  CB2  105.58  3.000
 LTX  N2   CA2  CB2  112.69  3.000
 LTX  H36  CA2  C22  104.41  3.000
 LTX  N2   CA2  C22  108.95  3.000
 LTX  CB2  CA2  C22  117.61  3.000
 LTX  CB2  SG2  C6    99.98  3.000
 LTX  H39  N2   CD1  117.82  3.000
 LTX  H39  N2   CA2  118.14  3.000
 LTX  CD1  N2   CA2  123.78  3.000
 LTX  CG1  CD1  OE1  123.03  3.000
 LTX  OE1  CD1  N2   122.99  3.000
 LTX  CG1  CD1  N2   113.98  3.000
 LTX  H41  CG1  H40  105.97  3.000
 LTX  H41  CG1  CB1  110.37  3.000
 LTX  H40  CG1  CB1  110.66  3.000
 LTX  H41  CG1  CD1  109.94  3.000
 LTX  H40  CG1  CD1  106.67  3.000
 LTX  CB1  CG1  CD1  112.94  3.000
 LTX  H43  CB1  H42  106.15  3.000
 LTX  H43  CB1  CA1  109.45  3.000
 LTX  H42  CB1  CA1  107.30  3.000
 LTX  H43  CB1  CG1  110.55  3.000
 LTX  H42  CB1  CG1  109.99  3.000
 LTX  CA1  CB1  CG1  113.12  3.000
 LTX  H44  CA1  C23  106.02  3.000
 LTX  H44  CA1  N1   113.26  3.000
 LTX  C23  CA1  N1   109.40  3.000
 LTX  H44  CA1  CB1  106.76  3.000
 LTX  C23  CA1  CB1  111.15  3.000
 LTX  N1   CA1  CB1  110.18  3.000
 LTX  H46  N1   H45  105.88  3.000
 LTX  H46  N1   CA1  110.52  3.000
 LTX  H45  N1   CA1  108.53  3.000
 LTX  O12  C23  O11  123.24  3.000
 LTX  O12  C23  CA1  111.59  3.000
 LTX  O11  C23  CA1  125.17  3.000
 LTX  H48  O12  C23  109.99  3.000
 LTX  H38  CB2  H37  107.78  3.000
 LTX  H38  CB2  SG2  108.82  3.000
 LTX  H37  CB2  SG2  108.77  3.000
 LTX  H38  CB2  CA2  109.61  3.000
 LTX  H37  CB2  CA2  108.42  3.000
 LTX  SG2  CB2  CA2  113.29  3.000
 LTX  H35  N3   C22  119.55  3.000
 LTX  H35  N3   CA3  119.60  3.000
 LTX  C22  N3   CA3  120.53  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
 LTX  CONST_01  O33  C22  N3   CA3     0.00   0.0  0
 LTX  CONST_02  CA2  C22  N3   CA3   180.00   0.0  0
 LTX  CONST_03  CG1  CD1  N2   CA2   180.00   0.0  0
 LTX  CONST_04  OE1  CD1  N2   CA2     0.00   0.0  0
 LTX  CONST_05  H35  N3   C22  O33   180.00   0.0  0
 LTX  CONST_06  H39  N2   CD1  OE1   180.00   0.0  0
 LTX  CONST_07  H1   O2   C1   O1      0.00   0.0  0
 LTX  CONST_08  H32  O31  C21  O32     0.00   0.0  0
 LTX  CONST_09  H48  O12  C23  CA1   180.00   0.0  0
 LTX  Var_01    C9   C8   C7   C6   -178.78   0.0  2
 LTX  Var_02    C11  C10  C9   C8    178.77   0.0  2
 LTX  Var_03    C13  C12  C11  C10     0.26   0.0  2
 LTX  Var_04    C16  C15  C14  C13    -0.41   0.0  2
 LTX  Var_05    C3   C2   C1   O2    163.81  30.0  3
 LTX  Var_06    C4   C3   C2   C1    -69.53  30.0  2
 LTX  Var_07    C5   C4   C3   C2   -175.77  30.0  3
 LTX  Var_08    CA2  CB2  SG2  C6    159.34  30.0  3
 LTX  Var_09    C10  C9   C8   C7    179.43  30.0  1
 LTX  Var_10    C12  C11  C10  C9   -179.89  30.0  1
 LTX  Var_11    C14  C13  C12  C11    99.34  30.0  3
 LTX  Var_12    C15  C14  C13  C12   103.54  30.0  3
 LTX  Var_13    C17  C16  C15  C14  -109.92  30.0  1
 LTX  Var_14    C18  C17  C16  C15  -176.90  30.0  1
 LTX  Var_15    C19  C18  C17  C16  -179.80  30.0  2
 LTX  Var_16    C20  C19  C18  C17   179.99  30.0  1
 LTX  Var_17    N3   CA3  C21  O32  -171.21  30.0  3
 LTX  Var_18    C22  N3   CA3  C21  -172.67  30.0  3
 LTX  Var_19    CB1  CG1  CD1  N2    162.78  30.0  3
 LTX  Var_20    CA1  CB1  CG1  CD1  -174.75  30.0  3
 LTX  Var_21    H29  C20  C19  C18   179.87  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
 LTX  chir_01  C5   O3   C4   C6   negativ
 LTX  chir_02  C6   SG2  C7   C5   positiv
 LTX  chir_03  CA2  N2   CB2  C22  negativ
 LTX  chir_04  CA1  N1   C23  CB1  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
 LTX  plan-1  CA3  0.020
 LTX  plan-1  C22  0.020
 LTX  plan-1  O33  0.020
 LTX  plan-1  CA2  0.020
 LTX  plan-1  H35  0.020
 LTX  plan-1  N3   0.020
 LTX  plan-2  C8   0.020
 LTX  plan-2  C9   0.020
 LTX  plan-2  C10  0.020
 LTX  plan-2  C11  0.020
 LTX  plan-2  H13  0.020
 LTX  plan-2  H14  0.020
 LTX  plan-3  C6   0.020
 LTX  plan-3  C7   0.020
 LTX  plan-3  C8   0.020
 LTX  plan-3  C9   0.020
 LTX  plan-3  H11  0.020
 LTX  plan-3  H12  0.020
 LTX  plan-4  C13  0.020
 LTX  plan-4  C14  0.020
 LTX  plan-4  C15  0.020
 LTX  plan-4  C16  0.020
 LTX  plan-4  H19  0.020
 LTX  plan-4  H20  0.020
 LTX  plan-5  CA2  0.020
 LTX  plan-5  N2   0.020
 LTX  plan-5  CD1  0.020
 LTX  plan-5  OE1  0.020
 LTX  plan-5  CG1  0.020
 LTX  plan-5  H39  0.020
 LTX  plan-6  O2   0.020
 LTX  plan-6  C1   0.020
 LTX  plan-6  O1   0.020
 LTX  plan-6  C2   0.020
 LTX  plan-6  H1   0.020
 LTX  plan-7  O32  0.020
 LTX  plan-7  C21  0.020
 LTX  plan-7  O31  0.020
 LTX  plan-7  CA3  0.020
 LTX  plan-7  H32  0.020
 LTX  plan-8  CA1  0.020
 LTX  plan-8  C23  0.020
 LTX  plan-8  O11  0.020
 LTX  plan-8  O12  0.020
 LTX  plan-8  H48  0.020
 LTX  plan-9  C10  0.020
 LTX  plan-9  C11  0.020
 LTX  plan-9  C12  0.020
 LTX  plan-9  C13  0.020
 LTX  plan-9  H15  0.020
 LTX  plan-9  H16  0.020

