# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 04:49:18 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: 8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=Cc2c(NC1=O)c(NC3CCN(CCCN)CC3)ncc2c4cncc(CO)c4
#
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
 5LV  5LV  "8-[[1-(3-azanylpropyl)piperidin-4-yl]amino]-5-[5-(hydroxymethyl)pyridin-3-yl]-3-methyl-1~{H}-1,7-naphthyridin-2-one"  ligand  61  31  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5LV
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
 5LV  N1   N  NH1   0  -0.707  13.0191   -8.0485  19.2066
 5LV  N3   N  NH2   0  -0.796   8.5261  -15.0275  15.7361
 5LV  C4   C  CR6   0  -0.072  16.8781   -6.8224  18.3805
 5LV  C5   C  CR16  0  -0.117  16.4384   -8.1228  18.2987
 5LV  C6   C  CR6   0   0.492  14.2869   -7.6298  18.9270
 5LV  C7   C  CH1   0  -0.036  12.6474   -9.4511  19.1329
 5LV  C8   C  CH2   0  -0.434  12.3865   -9.8962  17.6989
 5LV  C13  C  CH2   0  -0.279  10.9498  -11.1403  19.8425
 5LV  C15  C  CR66  0   0.220  14.6141   -6.2442  18.9823
 5LV  C17  C  CR6   0  -0.057  18.2782   -6.4996  18.0597
 5LV  C20  C  CR6   0  -0.008  19.9584   -5.3177  16.8070
 5LV  C21  C  CH2   0  -0.213  20.3605   -4.3228  15.7582
 5LV  C22  C  CR16  0  -0.217  18.6215   -5.5587  17.0950
 5LV  C16  C  CR6   0   0.510  13.8853   -3.9514  19.3936
 5LV  C1   C  CR6   0  -0.109  15.2771   -3.5349  19.2279
 5LV  C    C  CH3   0  -0.710  15.5792   -2.0841  19.4002
 5LV  N4   N  NR16  0  -0.753  13.6642   -5.2971  19.2706
 5LV  C3   C  CR66  0   0.141  15.9230   -5.8428  18.7491
 5LV  C2   C  CR16  0  -0.226  16.2199   -4.4483  18.9133
 5LV  N    N  N     0  -0.456  15.1923   -8.5172  18.5728
 5LV  O1   O  OH1   0  -0.660  19.6192   -3.1405  15.9449
 5LV  C19  C  CR16  0  -0.105  20.9068   -6.0488  17.5105
 5LV  N5   N  N     0  -0.392  20.6024   -6.9600  18.4265
 5LV  C18  C  CR16  0  -0.096  19.3234   -7.1727  18.6938
 5LV  C14  C  CH2   0  -0.472  11.3906   -9.6900  19.9555
 5LV  N2   N  NT    0  -0.418  10.7097  -11.5237  18.4627
 5LV  C9   C  CH2   0  -0.290  11.9117  -11.3413  17.6672
 5LV  C11  C  CH2   0  -0.454   9.6605  -13.2753  17.0244
 5LV  C12  C  CH2   0  -0.270   8.9614  -14.6262  17.0662
 5LV  H1   H  HNH1  0   0.394  12.5157   -7.5219  19.9038
 5LV  H2   H  HNH2  0   0.344   8.0952  -15.9420  15.7838
 5LV  H3   H  HNH2  0   0.336   7.7956  -14.4003  15.4211
 5LV  H5   H  HCR6  0   0.258  17.1229   -8.9053  17.9887
 5LV  H6   H  HCH1  0   0.223  13.4532  -10.0707  19.5459
 5LV  H7   H  HCH2  0   0.240  13.2885   -9.8007  17.0922
 5LV  H8   H  HCH2  0   0.218  11.6233   -9.2490  17.2575
 5LV  H9   H  HCH2  0   0.222   9.3808  -12.9595  19.1186
 5LV  H10  H  HCH2  0   0.184  10.9592  -13.6147  18.7100
 5LV  H11  H  HCH2  0   0.238  10.0281  -11.2809  20.4119
 5LV  H12  H  HCH2  0   0.187  11.7127  -11.7860  20.3141
 5LV  H13  H  HCH2  0   0.223  20.1740   -4.7588  14.7687
 5LV  H14  H  HCH2  0   0.216  21.4417   -4.1467  15.8231
 5LV  H15  H  HCR6  0   0.272  17.8456   -5.0265  16.5573
 5LV  H16  H  HCH3  0   0.251  15.0094   -1.4765  18.6955
 5LV  H17  H  HCH3  0   0.251  15.3132   -1.7402  20.4011
 5LV  H18  H  HCH3  0   0.249  16.6375   -1.8867  19.2421
 5LV  H19  H  HNR6  0   0.410  12.6940   -5.5753  19.3311
 5LV  H20  H  HCR6  0   0.274  17.2433   -4.1147  18.7934
 5LV  H21  H  HOH1  0   0.458  19.7237   -2.5934  15.1609
 5LV  H22  H  HCR6  0   0.260  21.9638   -5.8856  17.3229
 5LV  H23  H  HCR6  0   0.259  19.1029   -7.9095  19.4601
 5LV  H24  H  HCH2  0   0.244  11.5696   -9.4499  21.0069
 5LV  H25  H  HCH2  0   0.229  10.5886   -9.0350  19.6004
 5LV  H27  H  HCH2  0   0.242  11.7103  -11.6220  16.6330
 5LV  H28  H  HCH2  0   0.185  12.7257  -12.0015  18.0198
 5LV  H29  H  HCH2  0   0.222  10.4631  -13.3293  16.2848
 5LV  H30  H  HCH2  0   0.216   8.9601  -12.5077  16.6797
 5LV  H31  H  HCH2  0   0.189   8.1431  -14.5839  17.8000
 5LV  H32  H  HCH2  0   0.212   9.6633  -15.3796  17.4351
 5LV  C10  C  CH2   0  -0.252  10.1967  -12.8806  18.3935
 5LV  O    O  O     0  -0.467  12.9650   -3.1795  19.6248

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
 5LV  N3   C12  single    1.456  0.020  1.456
 5LV  O1   C21  single    1.408  0.020  1.408
 5LV  C21  C20  single    1.500  0.020  1.500
 5LV  C12  C11  single    1.522  0.020  1.522
 5LV  C20  C22  aromatic  1.389  0.020  1.389
 5LV  C20  C19  aromatic  1.389  0.020  1.389
 5LV  C11  C10  single    1.522  0.020  1.522
 5LV  C22  C17  aromatic  1.391  0.020  1.391
 5LV  C19  N5   aromatic  1.327  0.020  1.327
 5LV  C    C1   single    1.492  0.020  1.492
 5LV  C10  N2   single    1.452  0.020  1.452
 5LV  C2   C1   double    1.350  0.020  1.350
 5LV  C2   C3   single    1.435  0.020  1.435
 5LV  C1   C16  single    1.462  0.020  1.462
 5LV  C9   C8   single    1.521  0.020  1.521
 5LV  C9   N2   single    1.453  0.020  1.453
 5LV  C17  C4   single    1.472  0.020  1.472
 5LV  C17  C18  aromatic  1.396  0.020  1.396
 5LV  C8   C7   single    1.524  0.020  1.524
 5LV  C16  O    double    1.223  0.020  1.223
 5LV  C16  N4   single    1.369  0.020  1.369
 5LV  C3   C4   aromatic  1.417  0.020  1.417
 5LV  C3   C15  aromatic  1.389  0.020  1.389
 5LV  C4   C5   aromatic  1.375  0.020  1.375
 5LV  N2   C13  single    1.452  0.020  1.452
 5LV  N4   C15  single    1.372  0.020  1.372
 5LV  C15  C6   aromatic  1.425  0.020  1.425
 5LV  C5   N    aromatic  1.335  0.020  1.335
 5LV  N5   C18  aromatic  1.324  0.020  1.324
 5LV  N    C6   aromatic  1.316  0.020  1.316
 5LV  C6   N1   single    1.364  0.020  1.364
 5LV  C7   N1   single    1.453  0.020  1.453
 5LV  C7   C14  single    1.521  0.020  1.521
 5LV  C13  C14  single    1.520  0.020  1.520
 5LV  N1   H1   single    0.890  0.020  1.040
 5LV  N3   H2   single    0.890  0.020  1.040
 5LV  N3   H3   single    0.890  0.020  1.040
 5LV  C5   H5   single    0.930  0.020  1.080
 5LV  C7   H6   single    0.970  0.020  1.090
 5LV  C8   H7   single    0.970  0.020  1.090
 5LV  C8   H8   single    0.970  0.020  1.090
 5LV  C10  H9   single    0.970  0.020  1.090
 5LV  C10  H10  single    0.970  0.020  1.090
 5LV  C13  H11  single    0.970  0.020  1.090
 5LV  C13  H12  single    0.970  0.020  1.090
 5LV  C21  H13  single    0.970  0.020  1.090
 5LV  C21  H14  single    0.970  0.020  1.090
 5LV  C22  H15  single    0.930  0.020  1.080
 5LV  C    H16  single    0.970  0.020  1.090
 5LV  C    H17  single    0.970  0.020  1.090
 5LV  C    H18  single    0.970  0.020  1.090
 5LV  N4   H19  single    0.860  0.020  1.020
 5LV  C2   H20  single    0.930  0.020  1.080
 5LV  O1   H21  single    0.850  0.020  0.980
 5LV  C19  H22  single    0.930  0.020  1.080
 5LV  C18  H23  single    0.930  0.020  1.080
 5LV  C14  H24  single    0.970  0.020  1.090
 5LV  C14  H25  single    0.970  0.020  1.090
 5LV  C9   H27  single    0.970  0.020  1.090
 5LV  C9   H28  single    0.970  0.020  1.090
 5LV  C11  H29  single    0.970  0.020  1.090
 5LV  C11  H30  single    0.970  0.020  1.090
 5LV  C12  H31  single    0.970  0.020  1.090
 5LV  C12  H32  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
 5LV  H1   N1   C7   114.30  3.000
 5LV  H1   N1   C6   116.45  3.000
 5LV  C7   N1   C6   121.58  3.000
 5LV  H3   N3   H2   105.49  3.000
 5LV  H3   N3   C12  109.21  3.000
 5LV  H2   N3   C12  109.47  3.000
 5LV  C3   C4   C17  123.10  3.000
 5LV  C3   C4   C5   116.98  3.000
 5LV  C17  C4   C5   119.90  3.000
 5LV  H5   C5   N    115.75  3.000
 5LV  H5   C5   C4   119.82  3.000
 5LV  N    C5   C4   124.43  3.000
 5LV  N    C6   C15  120.54  3.000
 5LV  N    C6   N1   119.18  3.000
 5LV  C15  C6   N1   120.26  3.000
 5LV  H6   C7   C14  108.33  3.000
 5LV  H6   C7   C8   108.36  3.000
 5LV  C14  C7   C8   108.76  3.000
 5LV  H6   C7   N1   109.77  3.000
 5LV  C14  C7   N1   109.61  3.000
 5LV  C8   C7   N1   111.93  3.000
 5LV  H8   C8   H7   107.50  3.000
 5LV  H8   C8   C9   109.63  3.000
 5LV  H7   C8   C9   109.24  3.000
 5LV  H8   C8   C7   109.05  3.000
 5LV  H7   C8   C7   110.86  3.000
 5LV  C9   C8   C7   110.51  3.000
 5LV  H12  C13  H11  106.55  3.000
 5LV  H12  C13  N2   111.43  3.000
 5LV  H11  C13  N2   108.77  3.000
 5LV  H12  C13  C14  109.00  3.000
 5LV  H11  C13  C14  109.20  3.000
 5LV  N2   C13  C14  111.75  3.000
 5LV  C3   C15  N4   119.23  3.000
 5LV  N4   C15  C6   121.37  3.000
 5LV  C3   C15  C6   119.41  3.000
 5LV  C18  C17  C22  117.17  3.000
 5LV  C18  C17  C4   120.50  3.000
 5LV  C22  C17  C4   122.30  3.000
 5LV  C19  C20  C22  117.45  3.000
 5LV  C19  C20  C21  121.34  3.000
 5LV  C22  C20  C21  121.20  3.000
 5LV  H14  C21  H13  106.53  3.000
 5LV  H14  C21  O1   112.09  3.000
 5LV  H13  C21  O1   111.33  3.000
 5LV  H14  C21  C20  109.22  3.000
 5LV  H13  C21  C20  108.75  3.000
 5LV  O1   C21  C20  108.84  3.000
 5LV  H15  C22  C20  120.08  3.000
 5LV  H15  C22  C17  119.98  3.000
 5LV  C20  C22  C17  119.94  3.000
 5LV  N4   C16  C1   115.05  3.000
 5LV  N4   C16  O    121.04  3.000
 5LV  C1   C16  O    123.91  3.000
 5LV  C2   C1   C    122.92  3.000
 5LV  C2   C1   C16  119.90  3.000
 5LV  C    C1   C16  117.17  3.000
 5LV  H18  C    H17  108.25  3.000
 5LV  H18  C    H16  108.25  3.000
 5LV  H17  C    H16  106.83  3.000
 5LV  H18  C    C1   110.89  3.000
 5LV  H17  C    C1   111.29  3.000
 5LV  H16  C    C1   111.18  3.000
 5LV  H19  N4   C16  114.83  3.000
 5LV  H19  N4   C15  119.14  3.000
 5LV  C16  N4   C15  125.84  3.000
 5LV  C2   C3   C15  117.17  3.000
 5LV  C15  C3   C4   118.63  3.000
 5LV  C2   C3   C4   124.20  3.000
 5LV  H20  C2   C3   118.82  3.000
 5LV  H20  C2   C1   118.51  3.000
 5LV  C3   C2   C1   122.66  3.000
 5LV  C6   N    C5   119.87  3.000
 5LV  H21  O1   C21  108.21  3.000
 5LV  H22  C19  N5   116.47  3.000
 5LV  H22  C19  C20  119.87  3.000
 5LV  N5   C19  C20  123.66  3.000
 5LV  C18  N5   C19  118.12  3.000
 5LV  H23  C18  N5   116.60  3.000
 5LV  H23  C18  C17  119.73  3.000
 5LV  N5   C18  C17  123.66  3.000
 5LV  H25  C14  H24  107.49  3.000
 5LV  H25  C14  C13  109.53  3.000
 5LV  H24  C14  C13  109.18  3.000
 5LV  H25  C14  C7   109.63  3.000
 5LV  H24  C14  C7   110.51  3.000
 5LV  C13  C14  C7   110.45  3.000
 5LV  C9   N2   C13  110.51  3.000
 5LV  C13  N2   C10  110.51  3.000
 5LV  C9   N2   C10  112.55  3.000
 5LV  H28  C9   H27  106.54  3.000
 5LV  H28  C9   N2   111.07  3.000
 5LV  H27  C9   N2   109.53  3.000
 5LV  H28  C9   C8   109.31  3.000
 5LV  H27  C9   C8   108.78  3.000
 5LV  N2   C9   C8   111.47  3.000
 5LV  H30  C11  H29  106.94  3.000
 5LV  H30  C11  C12  109.70  3.000
 5LV  H29  C11  C12  108.19  3.000
 5LV  H30  C11  C10  109.06  3.000
 5LV  H29  C11  C10  111.28  3.000
 5LV  C12  C11  C10  111.55  3.000
 5LV  H32  C12  H31  106.19  3.000
 5LV  H32  C12  C11  109.02  3.000
 5LV  H31  C12  C11  109.03  3.000
 5LV  H32  C12  N3   108.07  3.000
 5LV  H31  C12  N3   113.43  3.000
 5LV  C11  C12  N3   110.92  3.000
 5LV  H10  C10  H9   106.07  3.000
 5LV  H10  C10  C11  109.18  3.000
 5LV  H9   C10  C11  108.34  3.000
 5LV  H10  C10  N2   111.30  3.000
 5LV  H9   C10  N2   107.41  3.000
 5LV  C11  C10  N2   114.18  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
 5LV  CONST_01  C20  C22  C17  C4    180.00   0.0  0
 5LV  CONST_02  N5   C18  C17  C4    180.00   0.0  0
 5LV  CONST_03  C6   C15  C3   C4      0.00   0.0  0
 5LV  CONST_04  C6   N    C5   C4      0.00   0.0  0
 5LV  CONST_07  C15  C3   C4   C5      0.00   0.0  0
 5LV  CONST_08  C15  C6   N    C5      0.00   0.0  0
 5LV  CONST_09  C17  C4   C3   C15   180.00   0.0  0
 5LV  CONST_10  C19  C20  C22  C17     0.00   0.0  0
 5LV  CONST_11  N    C5   C4   C17   180.00   0.0  0
 5LV  CONST_12  C19  N5   C18  C17     0.00   0.0  0
 5LV  CONST_13  C18  C17  C22  C20     0.00   0.0  0
 5LV  CONST_14  C18  N5   C19  C20     0.00   0.0  0
 5LV  CONST_15  N5   C19  C20  C22     0.00   0.0  0
 5LV  CONST_17  N5   C18  C17  C22     0.00   0.0  0
 5LV  CONST_19  N    C5   C4   C3      0.00   0.0  0
 5LV  CONST_20  N    C6   C15  C3      0.00   0.0  0
 5LV  CONST_21  C2   C3   C4   C17     0.00   0.0  0
 5LV  CONST_22  C1   C16  N4   C15     0.00   0.0  0
 5LV  CONST_23  C3   C15  C6   N1    180.00   0.0  0
 5LV  CONST_24  N4   C15  C6   N1      0.00   0.0  0
 5LV  CONST_25  C5   N    C6   N1    180.00   0.0  0
 5LV  CONST_26  C21  C20  C22  C17   180.00   0.0  0
 5LV  CONST_27  N5   C19  C20  C21   180.00   0.0  0
 5LV  CONST_28  C15  C6   N1   C7    180.00   0.0  0
 5LV  CONST_29  N    C6   N1   C7      0.00   0.0  0
 5LV  CONST_30  O    C16  N4   C15   180.00   0.0  0
 5LV  CONST_31  H15  C22  C17  C4      0.00   0.0  0
 5LV  CONST_32  H23  C18  C17  C4      0.00   0.0  0
 5LV  CONST_33  H5   C5   N    C6    180.00   0.0  0
 5LV  CONST_34  H5   C5   C4   C17     0.00   0.0  0
 5LV  CONST_35  H22  C19  C20  C22   180.00   0.0  0
 5LV  CONST_36  H23  C18  C17  C22   180.00   0.0  0
 5LV  CONST_37  H5   C5   C4   C3    180.00   0.0  0
 5LV  CONST_38  H15  C22  C20  C19   180.00   0.0  0
 5LV  CONST_39  H23  C18  N5   C19   180.00   0.0  0
 5LV  CONST_40  H15  C22  C17  C18   180.00   0.0  0
 5LV  CONST_41  H22  C19  N5   C18   180.00   0.0  0
 5LV  CONST_42  H19  N4   C16  C1    180.00   0.0  0
 5LV  CONST_45  H19  N4   C16  O       0.00   0.0  0
 5LV  Var_01    C1   C2   C3   C4    178.03  30.0  1
 5LV  Var_02    C16  N4   C15  C6    177.55  30.0  1
 5LV  Var_03    N2   C9   C8   C7     57.74  30.0  1
 5LV  Var_04    N2   C13  C14  C7    -57.68  30.0  1
 5LV  Var_05    C13  N2   C9   C8    -58.88  30.0  1
 5LV  Var_06    C1   C2   C3   C15    -2.61  30.0  1
 5LV  Var_07    C3   C2   C1   C16    -0.98  30.0  1
 5LV  Var_08    C3   C15  N4   C16    -1.98  30.0  1
 5LV  Var_09    C2   C1   C16  N4      3.02  30.0  1
 5LV  Var_10    C9   N2   C13  C14    58.94  30.0  1
 5LV  Var_11    C10  N2   C9   C8    177.03  30.0  1
 5LV  Var_12    C14  C13  N2   C10  -175.82  30.0  1
 5LV  Var_13    C2   C1   C16  O    -176.95  30.0  1
 5LV  Var_14    C3   C2   C1   C     179.99  30.0  1
 5LV  Var_15    N4   C16  C1   C    -177.90  30.0  1
 5LV  Var_16    H20  C2   C3   C4     -2.79  30.0  1
 5LV  Var_17    H19  N4   C15  C6     -7.71  30.0  1
 5LV  Var_18    H27  C9   C8   C7    178.61  30.0  1
 5LV  Var_19    H28  C9   C8   C7    -65.43  30.0  1
 5LV  Var_20    H11  C13  C14  C7   -178.06  30.0  1
 5LV  Var_21    H12  C13  C14  C7     65.91  30.0  1
 5LV  Var_22    H27  C9   N2   C13  -179.32  30.0  1
 5LV  Var_23    H28  C9   N2   C13    63.28  30.0  1
 5LV  Var_24    H20  C2   C3   C15   176.57  30.0  1
 5LV  Var_25    H20  C2   C1   C16   179.84  30.0  1
 5LV  Var_26    H19  N4   C15  C3    172.75  30.0  1
 5LV  Var_27    H7   C8   C9   N2    179.97  30.0  1
 5LV  Var_28    H8   C8   C9   N2    -62.48  30.0  1
 5LV  Var_29    H24  C14  C13  N2   -179.39  30.0  1
 5LV  Var_30    H25  C14  C13  N2     63.16  30.0  1
 5LV  Var_31    H11  C13  N2   C9    179.56  30.0  1
 5LV  Var_32    H12  C13  N2   C9    -63.27  30.0  1
 5LV  Var_33    C11  C10  N2   C13   168.65  30.0  1
 5LV  Var_34    O1   C21  C20  C22    46.63  30.0  2
 5LV  Var_35    C    C1   C16  O       2.13  30.0  1
 5LV  Var_36    C19  C20  C21  O1   -134.49  30.0  2
 5LV  Var_37    C11  C10  N2   C9    -67.27  30.0  1
 5LV  Var_38    H27  C9   N2   C10    56.60  30.0  1
 5LV  Var_39    H28  C9   N2   C10   -60.81  30.0  1
 5LV  Var_40    H11  C13  N2   C10   -55.19  30.0  1
 5LV  Var_41    H12  C13  N2   C10    61.97  30.0  1
 5LV  Var_42    H9   C10  N2   C13    48.50  30.0  1
 5LV  Var_43    H10  C10  N2   C13   -67.19  30.0  1
 5LV  Var_44    H13  C21  C20  C22   -74.82  30.0  2
 5LV  Var_45    H14  C21  C20  C22   169.30  30.0  2
 5LV  Var_46    H16  C    C1   C16   -58.76  30.0  3
 5LV  Var_47    H17  C    C1   C16    60.20  30.0  3
 5LV  Var_48    H18  C    C1   C16  -179.24  30.0  3
 5LV  Var_49    H20  C2   C1   C       0.81  30.0  1
 5LV  Var_50    H16  C    C1   C2    120.29  30.0  3
 5LV  Var_51    H17  C    C1   C2   -120.75  30.0  3
 5LV  Var_52    H18  C    C1   C2     -0.19  30.0  3
 5LV  Var_53    H13  C21  C20  C19   104.06  30.0  2
 5LV  Var_54    H14  C21  C20  C19   -11.82  30.0  2
 5LV  Var_55    H9   C10  N2   C9    172.58  30.0  1
 5LV  Var_56    H10  C10  N2   C9     56.89  30.0  1
 5LV  Var_57    C12  C11  C10  N2   -171.89  30.0  2
 5LV  Var_58    H29  C11  C10  N2     67.19  30.0  2
 5LV  Var_59    H30  C11  C10  N2    -50.55  30.0  2
 5LV  Var_60    C10  C11  C12  N3   -176.54  30.0  3
 5LV  Var_61    H29  C11  C12  N3    -53.82  30.0  3
 5LV  Var_62    H30  C11  C12  N3     62.50  30.0  3
 5LV  Var_63    H31  C12  C11  C10    57.87  30.0  1
 5LV  Var_64    H32  C12  C11  C10   -57.66  30.0  1
 5LV  Var_65    H2   N3   C12  C11   177.94  30.0  3
 5LV  Var_66    H3   N3   C12  C11   -67.02  30.0  3
 5LV  Var_67    H9   C10  C11  C12   -52.26  30.0  3
 5LV  Var_68    H10  C10  C11  C12    62.82  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
 5LV  chir_01  C7  C8  N1  C14  negativ

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
 5LV  plan-1  C4   0.020
 5LV  plan-1  C17  0.020
 5LV  plan-1  C20  0.020
 5LV  plan-1  C21  0.020
 5LV  plan-1  C22  0.020
 5LV  plan-1  C19  0.020
 5LV  plan-1  N5   0.020
 5LV  plan-1  C18  0.020
 5LV  plan-1  H15  0.020
 5LV  plan-1  H22  0.020
 5LV  plan-1  H23  0.020
 5LV  plan-2  N1   0.020
 5LV  plan-2  C6   0.020
 5LV  plan-2  C7   0.020
 5LV  plan-2  H1   0.020
 5LV  plan-3  N1   0.020
 5LV  plan-3  C4   0.020
 5LV  plan-3  C5   0.020
 5LV  plan-3  C6   0.020
 5LV  plan-3  C15  0.020
 5LV  plan-3  C17  0.020
 5LV  plan-3  N4   0.020
 5LV  plan-3  C3   0.020
 5LV  plan-3  C2   0.020
 5LV  plan-3  N    0.020
 5LV  plan-3  H5   0.020
 5LV  plan-4  C15  0.020
 5LV  plan-4  C16  0.020
 5LV  plan-4  C1   0.020
 5LV  plan-4  N4   0.020
 5LV  plan-4  H19  0.020
 5LV  plan-4  O    0.020

