# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 22:40:09 2020
#   Inital geometry file: a 218 line input string
#   Ligand name: (phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H]1CCC(=O)NCCCCCCn2cc(C[C@H](NC(=O)OCc3ccccc3)C(=O)N[C@@H](CC4CCCCC4)C(=O)N1)nn2
#
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
 5LJ  5LJ  '(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate'  peptide  95  46  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_5LJ
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
 5LJ  C32  C  C     0   0.772   3.8222   1.5647   0.6772
 5LJ  O41  O  O     0  -0.513   3.6522   1.1822   1.8168
 5LJ  O33  O  O2    0  -0.479   4.9518   1.3885  -0.0112
 5LJ  C34  C  CH2   0  -0.242   6.0438   0.7651   0.6698
 5LJ  C35  C  CR6   0   0.075   7.1127   0.4871  -0.3438
 5LJ  C36  C  CR16  0  -0.282   7.6251   1.5088  -1.1418
 5LJ  C37  C  CR16  0  -0.241   8.6200   1.2414  -2.0698
 5LJ  C38  C  CR16  0  -0.264   9.1215  -0.0483  -2.2068
 5LJ  C39  C  CR16  0  -0.242   8.6217  -1.0685  -1.4110
 5LJ  C40  C  CR16  0  -0.305   7.6193  -0.7995  -0.4869
 5LJ  N19  N  NH1   0  -0.612  -7.6769  -1.3671  -1.2523
 5LJ  C20  C  CH2   0  -0.297  -7.7577  -0.4009  -0.1745
 5LJ  C21  C  CH2   0  -0.436  -6.7432   0.7312  -0.2842
 5LJ  C22  C  CH2   0  -0.428  -6.9491   1.7833   0.7997
 5LJ  C23  C  CH2   0  -0.436  -6.1583   3.0671   0.5742
 5LJ  C24  C  CH2   0  -0.435  -4.6456   2.9064   0.6735
 5LJ  C25  C  CH2   0  -0.285  -3.9618   4.2490   0.4589
 5LJ  N26  N  NR5   0  -0.254  -2.5213   4.1875   0.6137
 5LJ  C27  C  CR15  0  -0.074  -1.5917   3.8984  -0.3113
 5LJ  C28  C  CR5   0   0.150  -0.4037   3.9565   0.3717
 5LJ  C29  C  CH2   0  -0.512   0.9878   3.7333  -0.1071
 5LJ  C30  C  CH1   0  -0.223   1.5388   2.3930   0.3665
 5LJ  N31  N  NH1   0  -0.658   2.9110   2.2304  -0.0625
 5LJ  C42  C  C     0   0.591   0.7243   1.2206  -0.1894
 5LJ  O43  O  O     0  -0.485   0.2194   1.2640  -1.3001
 5LJ  N44  N  N     0  -0.320  -0.6884   4.2622   1.6571
 5LJ  N45  N  N     0  -0.110  -1.9634   4.3964   1.7917
 5LJ  N14  N  NH1   0  -0.621   0.7000   0.1385   0.6014
 5LJ  C06  C  CH1   0  -0.254   0.1114  -1.1154   0.2138
 5LJ  C05  C  C     0   0.583  -1.3143  -1.2327   0.7524
 5LJ  O15  O  O     0  -0.480  -1.6500  -0.6875   1.7886
 5LJ  C07  C  CH2   0  -0.425   0.9435  -2.2926   0.7371
 5LJ  C08  C  CH1   0  -0.233   2.4203  -2.2501   0.3467
 5LJ  C09  C  CH2   0  -0.429   2.6385  -2.1452  -1.1630
 5LJ  C10  C  CH2   0  -0.433   4.1218  -2.1441  -1.5206
 5LJ  C11  C  CH2   0  -0.434   4.8440  -3.3571  -0.9468
 5LJ  C12  C  CH2   0  -0.441   4.6246  -3.4678   0.5582
 5LJ  C13  C  CH2   0  -0.410   3.1388  -3.4814   0.8987
 5LJ  N04  N  NH1   0  -0.630  -2.1182  -2.0029   0.0001
 5LJ  C03  C  CH1   0  -0.118  -3.4068  -2.5005   0.4318
 5LJ  C16  C  CH2   0  -0.448  -4.4225  -2.3443  -0.6977
 5LJ  C17  C  CH2   0  -0.590  -5.8518  -2.6942  -0.2777
 5LJ  C18  C  C     0   0.520  -6.8155  -2.3886  -1.4029
 5LJ  O46  O  O     0  -0.509  -6.7934  -3.0598  -2.4294
 5LJ  C02  C  CH2   0  -0.127  -3.2802  -3.9467   0.8944
 5LJ  O01  O  OH1   0  -0.659  -2.3135  -4.0113   1.9127
 5LJ  H43  H  HCH2  0   0.262   6.4121   1.4311   1.4552
 5LJ  H44  H  HCH2  0   0.249   5.7217  -0.1632   1.1460
 5LJ  H45  H  HCR6  0   0.255   7.2481   2.5193  -1.0405
 5LJ  H46  H  HCR6  0   0.258   9.0070   2.0407  -2.6885
 5LJ  H47  H  HCR6  0   0.259   9.8988  -0.2529  -2.9316
 5LJ  H48  H  HCR6  0   0.259   9.0049  -2.0758  -1.5110
 5LJ  H49  H  HCR6  0   0.257   7.2305  -1.6014   0.1304
 5LJ  H26  H  HCH2  0   0.261  -8.7654   0.0162  -0.2056
 5LJ  H27  H  HCH2  0   0.247  -7.6739  -0.9033   0.7901
 5LJ  H28  H  HCH2  0   0.224  -5.7291   0.3243  -0.2340
 5LJ  H29  H  HCH2  0   0.226  -6.8395   1.1951  -1.2707
 5LJ  H30  H  HCH2  0   0.228  -8.0117   2.0417   0.8429
 5LJ  H31  H  HCH2  0   0.222  -6.6999   1.3626   1.7794
 5LJ  H32  H  HCH2  0   0.222  -6.4175   3.4776  -0.4074
 5LJ  H33  H  HCH2  0   0.232  -6.4796   3.8120   1.3083
 5LJ  H34  H  HCH2  0   0.235  -4.3781   2.5122   1.6577
 5LJ  H35  H  HCH2  0   0.237  -4.2790   2.1908  -0.0671
 5LJ  H36  H  HCH2  0   0.268  -4.1695   4.6305  -0.5408
 5LJ  H37  H  HCH2  0   0.271  -4.3284   4.9866   1.1724
 5LJ  H38  H  HCR5  0   0.303  -1.8306   3.6889  -1.3399
 5LJ  H39  H  HCH2  0   0.263   1.0187   3.7913  -1.1959
 5LJ  H40  H  HCH2  0   0.275   1.6406   4.5195   0.2772
 5LJ  H41  H  HCH1  0   0.285   1.5244   2.3791   1.4573
 5LJ  H42  H  HNH1  0   0.407   3.1258   2.4269  -1.0290
 5LJ  H20  H  HNH1  0   0.399   1.1014   0.2044   1.5234
 5LJ  H6   H  HCH1  0   0.275   0.0912  -1.1506  -0.8772
 5LJ  H7   H  HCH2  0   0.243   0.8602  -2.3316   1.8286
 5LJ  H8   H  HCH2  0   0.241   0.4941  -3.2185   0.3658
 5LJ  H9   H  HCH1  0   0.217   2.8791  -1.3700   0.8159
 5LJ  H11  H  HCH2  0   0.209   2.1422  -2.9910  -1.6552
 5LJ  H10  H  HCH2  0   0.230   2.1723  -1.2377  -1.5566
 5LJ  H13  H  HCH2  0   0.227   4.2459  -2.1075  -2.6057
 5LJ  H12  H  HCH2  0   0.211   4.5821  -1.2296  -1.1305
 5LJ  H15  H  HCH2  0   0.213   4.4703  -4.2656  -1.4326
 5LJ  H14  H  HCH2  0   0.224   5.9119  -3.3006  -1.1738
 5LJ  H17  H  HCH2  0   0.229   5.1107  -4.3650   0.9491
 5LJ  H16  H  HCH2  0   0.208   5.0981  -2.6152   1.0603
 5LJ  H18  H  HCH2  0   0.226   2.9999  -3.5385   1.9823
 5LJ  H19  H  HCH2  0   0.208   2.6783  -4.3837   0.4779
 5LJ  H5   H  HNH1  0   0.394  -1.7258  -2.4252  -0.8283
 5LJ  H4   H  HCH1  0   0.253  -3.7219  -1.8843   1.2768
 5LJ  H21  H  HCH2  0   0.253  -4.3857  -1.3057  -1.0358
 5LJ  H22  H  HCH2  0   0.245  -4.1272  -2.9597  -1.5523
 5LJ  H23  H  HCH2  0   0.276  -5.9376  -3.7623  -0.0686
 5LJ  H24  H  HCH2  0   0.256  -6.1022  -2.1743   0.6477
 5LJ  H2   H  HCH2  0   0.208  -4.2576  -4.2991   1.2443
 5LJ  H3   H  HCH2  0   0.191  -3.0060  -4.5697   0.0305
 5LJ  H1   H  HOH1  0   0.455  -2.2226  -4.9299   2.1808
 5LJ  H25  H  HNH1  0   0.391  -8.2517  -1.1747  -2.0602

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
 5LJ  O01  C02  single    1.406  0.020  1.406
 5LJ  C02  C03  single    1.524  0.020  1.524
 5LJ  C03  C16  single    1.527  0.020  1.527
 5LJ  C03  N04  single    1.447  0.020  1.447
 5LJ  N04  C05  single    1.344  0.020  1.344
 5LJ  C05  O15  double    1.218  0.020  1.218
 5LJ  C05  C06  single    1.528  0.020  1.528
 5LJ  C06  C07  single    1.534  0.020  1.534
 5LJ  C06  N14  single    1.438  0.020  1.438
 5LJ  C07  C08  single    1.528  0.020  1.528
 5LJ  C08  C13  single    1.529  0.020  1.529
 5LJ  C08  C09  single    1.529  0.020  1.529
 5LJ  C09  C10  single    1.526  0.020  1.526
 5LJ  C10  C11  single    1.524  0.020  1.524
 5LJ  C11  C12  single    1.525  0.020  1.525
 5LJ  C12  C13  single    1.524  0.020  1.524
 5LJ  N14  C42  single    1.340  0.020  1.340
 5LJ  C16  C17  single    1.530  0.020  1.530
 5LJ  C17  C18  single    1.513  0.020  1.513
 5LJ  C18  N19  single    1.345  0.020  1.345
 5LJ  C18  O46  double    1.227  0.020  1.227
 5LJ  N19  C20  single    1.450  0.020  1.450
 5LJ  C20  C21  single    1.524  0.020  1.524
 5LJ  C21  C22  single    1.525  0.020  1.525
 5LJ  C22  C23  single    1.525  0.020  1.525
 5LJ  C23  C24  single    1.524  0.020  1.524
 5LJ  C24  C25  single    1.522  0.020  1.522
 5LJ  C25  N26  single    1.450  0.020  1.450
 5LJ  N26  C27  aromatic  1.343  0.020  1.343
 5LJ  N26  N45  aromatic  1.320  0.020  1.320
 5LJ  C27  C28  aromatic  1.372  0.020  1.372
 5LJ  C28  N44  aromatic  1.352  0.020  1.352
 5LJ  C28  C29  single    1.488  0.020  1.488
 5LJ  C29  C30  single    1.525  0.020  1.525
 5LJ  C30  C42  single    1.532  0.020  1.532
 5LJ  C30  N31  single    1.447  0.020  1.447
 5LJ  N31  C32  single    1.349  0.020  1.349
 5LJ  C32  O41  double    1.214  0.020  1.214
 5LJ  C32  O33  single    1.335  0.020  1.335
 5LJ  O33  C34  single    1.430  0.020  1.430
 5LJ  C34  C35  single    1.499  0.020  1.499
 5LJ  C35  C36  aromatic  1.394  0.020  1.394
 5LJ  C35  C40  aromatic  1.390  0.020  1.390
 5LJ  C36  C37  aromatic  1.387  0.020  1.387
 5LJ  C37  C38  aromatic  1.391  0.020  1.391
 5LJ  C38  C39  aromatic  1.387  0.020  1.387
 5LJ  C39  C40  aromatic  1.390  0.020  1.390
 5LJ  C42  O43  double    1.221  0.020  1.221
 5LJ  N44  N45  aromatic  1.289  0.020  1.289
 5LJ  O01  H1   single    0.850  0.020  0.980
 5LJ  C02  H2   single    0.970  0.020  1.090
 5LJ  C02  H3   single    0.970  0.020  1.090
 5LJ  C03  H4   single    0.970  0.020  1.090
 5LJ  N04  H5   single    0.860  0.020  1.020
 5LJ  C06  H6   single    0.970  0.020  1.090
 5LJ  C07  H7   single    0.970  0.020  1.090
 5LJ  C07  H8   single    0.970  0.020  1.090
 5LJ  C08  H9   single    0.970  0.020  1.090
 5LJ  C09  H10  single    0.970  0.020  1.090
 5LJ  C09  H11  single    0.970  0.020  1.090
 5LJ  C10  H12  single    0.970  0.020  1.090
 5LJ  C10  H13  single    0.970  0.020  1.090
 5LJ  C11  H14  single    0.970  0.020  1.090
 5LJ  C11  H15  single    0.970  0.020  1.090
 5LJ  C12  H16  single    0.970  0.020  1.090
 5LJ  C12  H17  single    0.970  0.020  1.090
 5LJ  C13  H18  single    0.970  0.020  1.090
 5LJ  C13  H19  single    0.970  0.020  1.090
 5LJ  N14  H20  single    0.860  0.020  1.020
 5LJ  C16  H21  single    0.970  0.020  1.090
 5LJ  C16  H22  single    0.970  0.020  1.090
 5LJ  C17  H23  single    0.970  0.020  1.090
 5LJ  C17  H24  single    0.970  0.020  1.090
 5LJ  N19  H25  single    0.860  0.020  1.020
 5LJ  C20  H26  single    0.970  0.020  1.090
 5LJ  C20  H27  single    0.970  0.020  1.090
 5LJ  C21  H28  single    0.970  0.020  1.090
 5LJ  C21  H29  single    0.970  0.020  1.090
 5LJ  C22  H30  single    0.970  0.020  1.090
 5LJ  C22  H31  single    0.970  0.020  1.090
 5LJ  C23  H32  single    0.970  0.020  1.090
 5LJ  C23  H33  single    0.970  0.020  1.090
 5LJ  C24  H34  single    0.970  0.020  1.090
 5LJ  C24  H35  single    0.970  0.020  1.090
 5LJ  C25  H36  single    0.970  0.020  1.090
 5LJ  C25  H37  single    0.970  0.020  1.090
 5LJ  C27  H38  single    0.930  0.020  1.080
 5LJ  C29  H39  single    0.970  0.020  1.090
 5LJ  C29  H40  single    0.970  0.020  1.090
 5LJ  C30  H41  single    0.970  0.020  1.090
 5LJ  N31  H42  single    0.860  0.020  1.020
 5LJ  C34  H43  single    0.970  0.020  1.090
 5LJ  C34  H44  single    0.970  0.020  1.090
 5LJ  C36  H45  single    0.930  0.020  1.080
 5LJ  C37  H46  single    0.930  0.020  1.080
 5LJ  C38  H47  single    0.930  0.020  1.080
 5LJ  C39  H48  single    0.930  0.020  1.080
 5LJ  C40  H49  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
 5LJ  N31  C32  O33  110.73  3.000
 5LJ  O33  C32  O41  124.13  3.000
 5LJ  N31  C32  O41  125.13  3.000
 5LJ  C34  O33  C32  117.27  3.000
 5LJ  H44  C34  H43  107.69  3.000
 5LJ  H44  C34  C35  110.34  3.000
 5LJ  H43  C34  C35  111.00  3.000
 5LJ  H44  C34  O33  110.67  3.000
 5LJ  H43  C34  O33  109.49  3.000
 5LJ  C35  C34  O33  107.66  3.000
 5LJ  C40  C35  C36  119.04  3.000
 5LJ  C40  C35  C34  120.07  3.000
 5LJ  C36  C35  C34  120.88  3.000
 5LJ  H45  C36  C37  119.48  3.000
 5LJ  H45  C36  C35  120.15  3.000
 5LJ  C37  C36  C35  120.37  3.000
 5LJ  H46  C37  C38  119.98  3.000
 5LJ  H46  C37  C36  119.79  3.000
 5LJ  C38  C37  C36  120.23  3.000
 5LJ  H47  C38  C39  120.26  3.000
 5LJ  H47  C38  C37  120.02  3.000
 5LJ  C39  C38  C37  119.72  3.000
 5LJ  H48  C39  C40  119.80  3.000
 5LJ  H48  C39  C38  120.26  3.000
 5LJ  C40  C39  C38  119.94  3.000
 5LJ  H49  C40  C39  119.62  3.000
 5LJ  H49  C40  C35  119.69  3.000
 5LJ  C39  C40  C35  120.70  3.000
 5LJ  H25  N19  C18  114.81  3.000
 5LJ  H25  N19  C20  115.85  3.000
 5LJ  C18  N19  C20  128.70  3.000
 5LJ  H27  C20  H26  105.79  3.000
 5LJ  H27  C20  C21  110.77  3.000
 5LJ  H26  C20  C21  109.20  3.000
 5LJ  H27  C20  N19  110.25  3.000
 5LJ  H26  C20  N19  106.56  3.000
 5LJ  C21  C20  N19  113.86  3.000
 5LJ  H29  C21  H28  106.30  3.000
 5LJ  H29  C21  C22  109.66  3.000
 5LJ  H28  C21  C22  110.44  3.000
 5LJ  H29  C21  C20  108.73  3.000
 5LJ  H28  C21  C20  109.72  3.000
 5LJ  C22  C21  C20  111.81  3.000
 5LJ  H31  C22  H30  106.05  3.000
 5LJ  H31  C22  C23  109.75  3.000
 5LJ  H30  C22  C23  108.10  3.000
 5LJ  H31  C22  C21  109.89  3.000
 5LJ  H30  C22  C21  108.79  3.000
 5LJ  C23  C22  C21  113.94  3.000
 5LJ  H33  C23  H32  106.06  3.000
 5LJ  H33  C23  C24  108.63  3.000
 5LJ  H32  C23  C24  109.43  3.000
 5LJ  H33  C23  C22  108.77  3.000
 5LJ  H32  C23  C22  109.00  3.000
 5LJ  C24  C23  C22  114.60  3.000
 5LJ  H35  C24  H34  106.96  3.000
 5LJ  H35  C24  C25  109.34  3.000
 5LJ  H34  C24  C25  109.58  3.000
 5LJ  H35  C24  C23  110.95  3.000
 5LJ  H34  C24  C23  109.84  3.000
 5LJ  C25  C24  C23  110.10  3.000
 5LJ  H37  C25  H36  107.43  3.000
 5LJ  H37  C25  N26  107.04  3.000
 5LJ  H36  C25  N26  107.58  3.000
 5LJ  H37  C25  C24  110.71  3.000
 5LJ  H36  C25  C24  110.64  3.000
 5LJ  N26  C25  C24  113.20  3.000
 5LJ  N45  N26  C27  110.86  3.000
 5LJ  N45  N26  C25  120.56  3.000
 5LJ  C27  N26  C25  128.56  3.000
 5LJ  H38  C27  C28  132.55  3.000
 5LJ  H38  C27  N26  123.12  3.000
 5LJ  C28  C27  N26  104.33  3.000
 5LJ  N44  C28  C29  122.46  3.000
 5LJ  C29  C28  C27  130.03  3.000
 5LJ  N44  C28  C27  107.51  3.000
 5LJ  H40  C29  H39  107.23  3.000
 5LJ  H40  C29  C30  107.92  3.000
 5LJ  H39  C29  C30  110.28  3.000
 5LJ  H40  C29  C28  109.74  3.000
 5LJ  H39  C29  C28  109.86  3.000
 5LJ  C30  C29  C28  111.70  3.000
 5LJ  H41  C30  C42  110.24  3.000
 5LJ  H41  C30  N31  107.91  3.000
 5LJ  C42  C30  N31  108.10  3.000
 5LJ  H41  C30  C29  108.49  3.000
 5LJ  N31  C30  C29  110.45  3.000
 5LJ  C42  C30  C29  111.59  3.000
 5LJ  H42  N31  C30  117.63  3.000
 5LJ  H42  N31  C32  118.51  3.000
 5LJ  C30  N31  C32  122.23  3.000
 5LJ  N14  C42  O43  123.91  3.000
 5LJ  O43  C42  C30  121.52  3.000
 5LJ  N14  C42  C30  114.42  3.000
 5LJ  N45  N44  C28  109.34  3.000
 5LJ  N44  N45  N26  107.96  3.000
 5LJ  H20  N14  C06  117.81  3.000
 5LJ  H20  N14  C42  118.66  3.000
 5LJ  C06  N14  C42  123.52  3.000
 5LJ  H6   C06  C07  109.04  3.000
 5LJ  H6   C06  C05  109.42  3.000
 5LJ  C07  C06  C05  109.08  3.000
 5LJ  H6   C06  N14  107.75  3.000
 5LJ  C07  C06  N14  110.80  3.000
 5LJ  C05  C06  N14  110.71  3.000
 5LJ  N04  C05  O15  124.61  3.000
 5LJ  O15  C05  C06  121.50  3.000
 5LJ  N04  C05  C06  113.88  3.000
 5LJ  H8   C07  H7   106.06  3.000
 5LJ  H8   C07  C08  109.50  3.000
 5LJ  H7   C07  C08  109.22  3.000
 5LJ  H8   C07  C06  108.11  3.000
 5LJ  H7   C07  C06  109.03  3.000
 5LJ  C08  C07  C06  114.57  3.000
 5LJ  H9   C08  C13  107.16  3.000
 5LJ  H9   C08  C09  107.90  3.000
 5LJ  C13  C08  C09  110.16  3.000
 5LJ  H9   C08  C07  108.48  3.000
 5LJ  C09  C08  C07  113.09  3.000
 5LJ  C13  C08  C07  109.85  3.000
 5LJ  H10  C09  H11  106.58  3.000
 5LJ  H11  C09  C10  109.58  3.000
 5LJ  H10  C09  C10  109.24  3.000
 5LJ  H11  C09  C08  109.00  3.000
 5LJ  H10  C09  C08  110.58  3.000
 5LJ  C10  C09  C08  111.73  3.000
 5LJ  H12  C10  H13  106.14  3.000
 5LJ  H13  C10  C11  110.29  3.000
 5LJ  H12  C10  C11  109.34  3.000
 5LJ  H13  C10  C09  110.07  3.000
 5LJ  H12  C10  C09  108.99  3.000
 5LJ  C11  C10  C09  111.83  3.000
 5LJ  H14  C11  H15  106.49  3.000
 5LJ  H15  C11  C12  109.16  3.000
 5LJ  H14  C11  C12  110.44  3.000
 5LJ  H15  C11  C10  109.35  3.000
 5LJ  H14  C11  C10  110.10  3.000
 5LJ  C12  C11  C10  111.18  3.000
 5LJ  H16  C12  H17  106.41  3.000
 5LJ  H17  C12  C13  110.27  3.000
 5LJ  H16  C12  C13  108.99  3.000
 5LJ  H17  C12  C11  110.41  3.000
 5LJ  H16  C12  C11  109.46  3.000
 5LJ  C13  C12  C11  111.18  3.000
 5LJ  H19  C13  H18  106.48  3.000
 5LJ  H19  C13  C12  109.32  3.000
 5LJ  H18  C13  C12  110.21  3.000
 5LJ  H19  C13  C08  109.07  3.000
 5LJ  H18  C13  C08  109.88  3.000
 5LJ  C12  C13  C08  111.73  3.000
 5LJ  H5   N04  C03  116.56  3.000
 5LJ  H5   N04  C05  117.83  3.000
 5LJ  C03  N04  C05  124.25  3.000
 5LJ  H4   C03  C02  108.94  3.000
 5LJ  H4   C03  C16  108.83  3.000
 5LJ  C02  C03  C16  112.14  3.000
 5LJ  H4   C03  N04  107.08  3.000
 5LJ  C16  C03  N04  109.66  3.000
 5LJ  C02  C03  N04  110.05  3.000
 5LJ  H22  C16  H21  106.49  3.000
 5LJ  H22  C16  C17  109.76  3.000
 5LJ  H21  C16  C17  109.49  3.000
 5LJ  H22  C16  C03  109.93  3.000
 5LJ  H21  C16  C03  107.68  3.000
 5LJ  C17  C16  C03  113.25  3.000
 5LJ  H24  C17  H23  106.62  3.000
 5LJ  H24  C17  C18  112.87  3.000
 5LJ  H23  C17  C18  106.86  3.000
 5LJ  H24  C17  C16  109.78  3.000
 5LJ  H23  C17  C16  110.47  3.000
 5LJ  C18  C17  C16  110.16  3.000
 5LJ  O46  C18  C17  120.03  3.000
 5LJ  O46  C18  N19  121.39  3.000
 5LJ  C17  C18  N19  118.57  3.000
 5LJ  H3   C02  H2   106.90  3.000
 5LJ  H3   C02  O01  111.81  3.000
 5LJ  H2   C02  O01  111.54  3.000
 5LJ  H3   C02  C03  108.66  3.000
 5LJ  H2   C02  C03  109.14  3.000
 5LJ  O01  C02  C03  108.71  3.000
 5LJ  H1   O01  C02  108.13  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
 5LJ  CONST_01  C38  C37  C36  C35     0.00   0.0  0
 5LJ  CONST_02  C38  C39  C40  C35     0.00   0.0  0
 5LJ  CONST_03  C39  C40  C35  C36     0.00   0.0  0
 5LJ  CONST_04  C39  C38  C37  C36     0.00   0.0  0
 5LJ  CONST_05  C40  C35  C36  C37     0.00   0.0  0
 5LJ  CONST_06  C40  C39  C38  C37     0.00   0.0  0
 5LJ  CONST_07  N44  C28  C27  N26     0.00   0.0  0
 5LJ  CONST_08  C28  N44  N45  N26     0.00   0.0  0
 5LJ  CONST_09  N44  N45  N26  C27     0.00   0.0  0
 5LJ  CONST_10  N45  N44  C28  C27     0.00   0.0  0
 5LJ  CONST_11  N45  N26  C27  C28     0.00   0.0  0
 5LJ  CONST_12  C17  C18  N19  C20     0.00   0.0  0
 5LJ  CONST_13  C06  N14  C42  C30   180.00   0.0  0
 5LJ  CONST_14  C03  N04  C05  C06   180.00   0.0  0
 5LJ  CONST_15  C37  C36  C35  C34   180.00   0.0  0
 5LJ  CONST_16  C39  C40  C35  C34   180.00   0.0  0
 5LJ  CONST_17  O46  C18  N19  C20   180.00   0.0  0
 5LJ  CONST_18  C06  N14  C42  O43     0.00   0.0  0
 5LJ  CONST_19  C03  N04  C05  O15     0.00   0.0  0
 5LJ  CONST_20  H46  C37  C36  C35   180.00   0.0  0
 5LJ  CONST_21  H48  C39  C40  C35   180.00   0.0  0
 5LJ  CONST_22  H49  C40  C35  C36   180.00   0.0  0
 5LJ  CONST_23  H47  C38  C37  C36   180.00   0.0  0
 5LJ  CONST_24  H45  C36  C37  C38   180.00   0.0  0
 5LJ  CONST_25  H38  C27  N26  C25     0.00   0.0  0
 5LJ  CONST_26  H20  N14  C42  C30     0.00   0.0  0
 5LJ  CONST_27  H5   N04  C05  C06     0.00   0.0  0
 5LJ  CONST_28  H25  N19  C18  C17   180.00   0.0  0
 5LJ  Var_01    C16  C17  C18  N19  -110.64  30.0  1
 5LJ  Var_02    C22  C21  C20  N19   174.94  30.0  1
 5LJ  Var_03    C23  C22  C21  C20  -168.21  30.0  1
 5LJ  Var_04    C18  N19  C20  C21    80.07  30.0  1
 5LJ  Var_05    C24  C23  C22  C21   -66.65  30.0  1
 5LJ  Var_06    C25  C24  C23  C22  -178.92  30.0  1
 5LJ  Var_07    N26  C25  C24  C23   176.74  30.0  1
 5LJ  Var_08    C27  N26  C25  C24    87.83  30.0  1
 5LJ  Var_09    C30  C29  C28  C27  -105.71  30.0  1
 5LJ  Var_10    C11  C12  C13  C08   -56.27  30.0  1
 5LJ  Var_11    C11  C10  C09  C08    54.85  30.0  1
 5LJ  Var_12    C12  C11  C10  C09   -54.26  30.0  1
 5LJ  Var_13    C13  C12  C11  C10    54.79  30.0  1
 5LJ  Var_14    C18  C17  C16  C03   174.54  30.0  1
 5LJ  Var_15    C36  C35  C34  O33    55.17  30.0  2
 5LJ  Var_16    C35  C34  O33  C32   171.58  30.0  3
 5LJ  Var_17    C30  N31  C32  O41    -9.31  30.0  1
 5LJ  Var_18    N31  C32  O33  C34   176.42  30.0  1

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
 5LJ  chir_01  C30  C29  C42  N31  negativ
 5LJ  chir_02  C06  N14  C07  C05  negativ
 5LJ  chir_03  C08  C07  C13  C09  negativ
 5LJ  chir_04  C03  N04  C02  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
 5LJ  plan-1  C25  0.020
 5LJ  plan-1  N26  0.020
 5LJ  plan-1  C27  0.020
 5LJ  plan-1  C28  0.020
 5LJ  plan-1  C29  0.020
 5LJ  plan-1  N44  0.020
 5LJ  plan-1  N45  0.020
 5LJ  plan-1  H38  0.020
 5LJ  plan-2  C32  0.020
 5LJ  plan-2  O41  0.020
 5LJ  plan-2  O33  0.020
 5LJ  plan-2  N31  0.020
 5LJ  plan-3  C34  0.020
 5LJ  plan-3  C35  0.020
 5LJ  plan-3  C36  0.020
 5LJ  plan-3  C37  0.020
 5LJ  plan-3  C38  0.020
 5LJ  plan-3  C39  0.020
 5LJ  plan-3  C40  0.020
 5LJ  plan-3  H45  0.020
 5LJ  plan-3  H46  0.020
 5LJ  plan-3  H47  0.020
 5LJ  plan-3  H48  0.020
 5LJ  plan-3  H49  0.020
 5LJ  plan-4  C30  0.020
 5LJ  plan-4  C42  0.020
 5LJ  plan-4  O43  0.020
 5LJ  plan-4  N14  0.020
 5LJ  plan-4  C06  0.020
 5LJ  plan-4  H20  0.020
 5LJ  plan-5  C06  0.020
 5LJ  plan-5  C05  0.020
 5LJ  plan-5  O15  0.020
 5LJ  plan-5  N04  0.020
 5LJ  plan-5  C03  0.020
 5LJ  plan-5  H5   0.020
 5LJ  plan-6  N19  0.020
 5LJ  plan-6  C20  0.020
 5LJ  plan-6  C17  0.020
 5LJ  plan-6  C18  0.020
 5LJ  plan-6  O46  0.020
 5LJ  plan-6  H25  0.020

