# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 04:28:11 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]pentanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(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
 MO0  MO0  '(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]pentanoic acid'  ligand  42  21  .  2021-08-14  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MO0
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
 MO0  OAB  O  OH1    0  -0.685  -6.9005   1.1500  -0.4484
 MO0  CAF  C  CH2    0  -0.192  -5.6887   1.3047   0.2531
 MO0  CAG  C  CH1    0   0.025  -4.6566   0.3543  -0.3360
 MO0  OAC  O  OH1    0  -0.643  -4.4471   0.6029  -1.7072
 MO0  CAH  C  CH1    0  -0.066  -3.3385   0.4134   0.4555
 MO0  OAM  O  OH1    0  -0.702  -3.5495   0.0889   1.8157
 MO0  CAI  C  CH1    0   0.026  -2.2455  -0.4639  -0.1656
 MO0  OAD  O  OH1    0  -0.672  -2.6281  -1.8249  -0.1918
 MO0  CAJ  C  CH1    0  -0.028  -0.8976  -0.2959   0.5345
 MO0  OAE  O  OH1    0  -0.674  -0.5482   1.0670   0.5306
 MO0  CAK  C  CH2    0  -0.239   0.2116  -1.0897  -0.1621
 MO0  N    N  NH1    0  -0.606   1.4912  -0.6165   0.3394
 MO0  CA   C  CH1    0  -0.230   2.6341  -0.9540  -0.4905
 MO0  C    C  C      0   0.376   3.0328  -2.4501  -0.4543
 MO0  OXT  O  OC     0  -0.688   3.7981  -2.8318  -1.3629
 MO0  CB   C  CH2    0  -0.375   3.8424  -0.1009  -0.0943
 MO0  CG   C  CH2    0  -0.536   3.5952   1.3873  -0.2902
 MO0  CD   C  C      0   0.494   4.7660   2.2535   0.1178
 MO0  OE1  O  O      0  -0.567   5.5104   1.9573   1.0439
 MO0  NE2  N  NH2    0  -0.707   4.9124   3.3822  -0.5940
 MO0  O    O  O     -1  -0.522   2.5889  -3.1377   0.4859
 MO0  H1   H  HOH1   0   0.450  -7.5479   1.7399  -0.0530
 MO0  H2   H  HCH2   0   0.211  -5.3066   2.3351   0.1786
 MO0  H3   H  HCH2   0   0.199  -5.8119   1.0894   1.3197
 MO0  H4   H  HCH1   0   0.232  -5.0497  -0.6677  -0.2790
 MO0  H5   H  HOH1   0   0.476  -4.1626   1.5174  -1.8146
 MO0  H6   H  HCH1   0   0.245  -2.9783   1.4482   0.4496
 MO0  H7   H  HOH1   0   0.414  -4.0206  -0.7503   1.8655
 MO0  H8   H  HCH1   0   0.251  -2.1187  -0.1614  -1.2090
 MO0  H9   H  HOH1   0   0.441  -2.5292  -2.1937   0.6925
 MO0  H10  H  HCH1   0   0.208  -0.9921  -0.6639   1.5714
 MO0  H11  H  HOH1   0   0.425   0.4267   1.0434   0.5466
 MO0  H12  H  HCH2   0   0.172   0.0653  -2.1664  -0.0362
 MO0  H13  H  HCH2   0   0.261   0.1734  -0.8816  -1.2371
 MO0  H14  H  HNH1   0   0.314   1.6479  -1.0166   1.2591
 MO0  H16  H  HCH1   0   0.217   2.3716  -0.7007  -1.5246
 MO0  H18  H  HCH2   0   0.237   4.1029  -0.2997   0.9491
 MO0  H19  H  HCH2   0   0.174   4.6978  -0.4160  -0.6949
 MO0  H20  H  HCH2   0   0.192   3.3157   1.5860  -1.3283
 MO0  H21  H  HCH2   0   0.277   2.7382   1.6990   0.3145
 MO0  H22  H  HNH2   0   0.409   4.2825   3.6228  -1.3396
 MO0  H23  H  HNH2   0   0.405   5.6122   4.0605  -0.3404

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
 MO0  O    C    deloc   1.247  0.020  1.247
 MO0  C    OXT  deloc   1.248  0.020  1.248
 MO0  C    CA   single  1.549  0.020  1.549
 MO0  CA   CB   single  1.531  0.020  1.531
 MO0  CA   N    single  1.452  0.020  1.452
 MO0  CB   CG   single  1.521  0.020  1.521
 MO0  CG   CD   single  1.512  0.020  1.512
 MO0  CAK  N    single  1.454  0.020  1.454
 MO0  CAK  CAJ  single  1.532  0.020  1.532
 MO0  NE2  CD   single  1.342  0.020  1.342
 MO0  CD   OE1  double  1.225  0.020  1.225
 MO0  OAD  CAI  single  1.414  0.020  1.414
 MO0  CAI  CAJ  single  1.528  0.020  1.528
 MO0  CAI  CAH  single  1.533  0.020  1.533
 MO0  CAJ  OAE  single  1.407  0.020  1.407
 MO0  OAC  CAG  single  1.409  0.020  1.409
 MO0  CAH  CAG  single  1.539  0.020  1.539
 MO0  CAH  OAM  single  1.414  0.020  1.414
 MO0  CAG  CAF  single  1.522  0.020  1.522
 MO0  CAF  OAB  single  1.409  0.020  1.409
 MO0  OAB  H1   single  0.850  0.020  0.980
 MO0  CAF  H2   single  0.970  0.020  1.090
 MO0  CAF  H3   single  0.970  0.020  1.090
 MO0  CAG  H4   single  0.970  0.020  1.090
 MO0  OAC  H5   single  0.850  0.020  0.980
 MO0  CAH  H6   single  0.970  0.020  1.090
 MO0  OAM  H7   single  0.850  0.020  0.980
 MO0  CAI  H8   single  0.970  0.020  1.090
 MO0  OAD  H9   single  0.850  0.020  0.980
 MO0  CAJ  H10  single  0.970  0.020  1.090
 MO0  OAE  H11  single  0.850  0.020  0.980
 MO0  CAK  H12  single  0.970  0.020  1.090
 MO0  CAK  H13  single  0.970  0.020  1.090
 MO0  N    H14  single  0.890  0.020  1.040
 MO0  CA   H16  single  0.970  0.020  1.090
 MO0  CB   H18  single  0.970  0.020  1.090
 MO0  CB   H19  single  0.970  0.020  1.090
 MO0  CG   H20  single  0.970  0.020  1.090
 MO0  CG   H21  single  0.970  0.020  1.090
 MO0  NE2  H22  single  0.860  0.020  1.020
 MO0  NE2  H23  single  0.860  0.020  1.020

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
 MO0  H1   OAB  CAF  107.89  3.000
 MO0  H3   CAF  H2   106.79  3.000
 MO0  H3   CAF  CAG  109.30  3.000
 MO0  H2   CAF  CAG  108.84  3.000
 MO0  H3   CAF  OAB  111.51  3.000
 MO0  H2   CAF  OAB  111.56  3.000
 MO0  CAG  CAF  OAB  108.79  3.000
 MO0  H4   CAG  CAH  108.44  3.000
 MO0  H4   CAG  OAC  105.57  3.000
 MO0  CAH  CAG  OAC  111.49  3.000
 MO0  H4   CAG  CAF  108.59  3.000
 MO0  CAH  CAG  CAF  110.97  3.000
 MO0  OAC  CAG  CAF  111.55  3.000
 MO0  H5   OAC  CAG  108.64  3.000
 MO0  H6   CAH  CAI  107.70  3.000
 MO0  H6   CAH  OAM  105.72  3.000
 MO0  CAI  CAH  OAM  111.39  3.000
 MO0  H6   CAH  CAG  108.37  3.000
 MO0  OAM  CAH  CAG  110.98  3.000
 MO0  CAI  CAH  CAG  112.35  3.000
 MO0  H7   OAM  CAH  108.81  3.000
 MO0  H8   CAI  CAJ  107.72  3.000
 MO0  H8   CAI  OAD  106.26  3.000
 MO0  CAJ  CAI  OAD  110.67  3.000
 MO0  H8   CAI  CAH  108.11  3.000
 MO0  CAJ  CAI  CAH  112.35  3.000
 MO0  OAD  CAI  CAH  111.43  3.000
 MO0  H9   OAD  CAI  108.89  3.000
 MO0  H10  CAJ  CAK  108.44  3.000
 MO0  H10  CAJ  OAE  110.28  3.000
 MO0  CAK  CAJ  OAE  108.72  3.000
 MO0  H10  CAJ  CAI  108.55  3.000
 MO0  OAE  CAJ  CAI  108.92  3.000
 MO0  CAK  CAJ  CAI  111.93  3.000
 MO0  H11  OAE  CAJ  102.99  3.000
 MO0  H13  CAK  H12  107.17  3.000
 MO0  H13  CAK  N    107.90  3.000
 MO0  H12  CAK  N    113.48  3.000
 MO0  H13  CAK  CAJ  108.82  3.000
 MO0  H12  CAK  CAJ  111.16  3.000
 MO0  N    CAK  CAJ  108.18  3.000
 MO0  H14  N    CA   107.74  3.000
 MO0  H14  N    CAK  108.67  3.000
 MO0  CA   N    CAK  114.84  3.000
 MO0  H16  CA   CB   107.71  3.000
 MO0  H16  CA   C    107.87  3.000
 MO0  CB   CA   C    109.21  3.000
 MO0  H16  CA   N    107.27  3.000
 MO0  CB   CA   N    110.10  3.000
 MO0  C    CA   N    114.44  3.000
 MO0  O    C    OXT  126.79  3.000
 MO0  OXT  C    CA   115.88  3.000
 MO0  O    C    CA   117.31  3.000
 MO0  H19  CB   H18  106.60  3.000
 MO0  H19  CB   CG   109.81  3.000
 MO0  H18  CB   CG   109.84  3.000
 MO0  H19  CB   CA   108.37  3.000
 MO0  H18  CB   CA   109.48  3.000
 MO0  CG   CB   CA   112.55  3.000
 MO0  H21  CG   H20  105.83  3.000
 MO0  H21  CG   CD   107.10  3.000
 MO0  H20  CG   CD   110.49  3.000
 MO0  H21  CG   CB   109.56  3.000
 MO0  H20  CG   CB   109.97  3.000
 MO0  CD   CG   CB   113.56  3.000
 MO0  NE2  CD   OE1  122.55  3.000
 MO0  OE1  CD   CG   122.42  3.000
 MO0  NE2  CD   CG   115.02  3.000
 MO0  H23  NE2  H22  117.46  3.000
 MO0  H23  NE2  CD   120.57  3.000
 MO0  H22  NE2  CD   121.74  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
 MO0  CONST_01  H22  NE2  CD   CG      0.00   0.0  0
 MO0  CONST_02  H23  NE2  CD   CG    180.00   0.0  0
 MO0  Var_01    CA   N    CAK  CAJ  -161.85  30.0  3
 MO0  Var_02    CD   CG   CB   CA    178.96  30.0  3
 MO0  Var_03    NE2  CD   CG   CB    147.95  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
 MO0  chir_01  CAG  OAC  CAH  CAF  negativ
 MO0  chir_02  CAH  OAM  CAG  CAI  positiv
 MO0  chir_03  CAI  OAD  CAH  CAJ  negativ
 MO0  chir_04  CAJ  OAE  CAI  CAK  negativ
 MO0  chir_05  CA   N    CB   C    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
 MO0  plan-1  CG   0.020
 MO0  plan-1  CD   0.020
 MO0  plan-1  OE1  0.020
 MO0  plan-1  NE2  0.020
 MO0  plan-1  H22  0.020
 MO0  plan-1  H23  0.020
 MO0  plan-2  CA   0.020
 MO0  plan-2  C    0.020
 MO0  plan-2  OXT  0.020
 MO0  plan-2  O    0.020

