# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 05:06:18 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  43  21  .  2021-08-14  2021-08-14  
;
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  -0.671  -6.9367   1.0894  -0.4996
 MO0  CAF  C  CH2   0  -0.157  -5.7178   1.3143   0.1696
 MO0  CAG  C  CH1   0  -0.023  -4.6830   0.3296  -0.3542
 MO0  OAC  O  OH1   0  -0.661  -4.4930   0.4696  -1.7435
 MO0  CAH  C  CH1   0  -0.029  -3.3548   0.4696   0.4099
 MO0  OAM  O  OH1   0  -0.669  -3.5400   0.2529   1.7950
 MO0  CAI  C  CH1   0   0.006  -2.2586  -0.4410  -0.1576
 MO0  OAD  O  OH1   0  -0.673  -2.6301  -1.8031  -0.0926
 MO0  CAJ  C  CH1   0   0.020  -0.9074  -0.2180   0.5229
 MO0  OAE  O  OH1   0  -0.691  -0.5663   1.1422   0.4134
 MO0  CAK  C  CH2   0  -0.289   0.1950  -1.0660  -0.1168
 MO0  N    N  NH1   0  -0.621   1.4784  -0.5872   0.3738
 MO0  CA   C  CH1   0  -0.198   2.6291  -0.9425  -0.4165
 MO0  C    C  C     0   0.536   2.9802  -2.4217  -0.3191
 MO0  OXT  O  OH1   0  -0.591   3.7727  -2.8117  -1.3088
 MO0  CB   C  CH2   0  -0.434   3.8520  -0.1093  -0.0059
 MO0  CG   C  CH2   0  -0.577   3.6264   1.3717  -0.2651
 MO0  CD   C  C     0   0.529   4.8058   2.2307   0.1370
 MO0  OE1  O  O     0  -0.497   5.5702   1.9141   1.0383
 MO0  NE2  N  NH2   0  -0.805   4.9296   3.3749  -0.5530
 MO0  O    O  O     0  -0.436   2.6087  -3.1520   0.5648
 MO0  H1   H  HOH1  0   0.455  -7.5891   1.6941  -0.1361
 MO0  H2   H  HCH2  0   0.189  -5.3489   2.3387   0.0032
 MO0  H3   H  HCH2  0   0.204  -5.8239   1.1885   1.2524
 MO0  H4   H  HCH1  0   0.227  -5.0636  -0.6883  -0.2095
 MO0  H5   H  HOH1  0   0.444  -4.2183   1.3751  -1.9267
 MO0  H6   H  HCH1  0   0.237  -3.0139   1.5059   0.3130
 MO0  H7   H  HOH1  0   0.444  -4.0081  -0.5798   1.9198
 MO0  H8   H  HCH1  0   0.234  -2.1384  -0.2085  -1.2193
 MO0  H9   H  HOH1  0   0.443  -2.5576  -2.1066   0.8189
 MO0  H10  H  HCH1  0   0.193  -0.9960  -0.5087   1.5839
 MO0  H11  H  HOH1  0   0.447   0.4038   1.1498   0.4612
 MO0  H12  H  HCH2  0   0.226   0.0230  -2.1297   0.0713
 MO0  H13  H  HCH2  0   0.231   0.1755  -0.9199  -1.2018
 MO0  H14  H  HNH1  0   0.358   1.6171  -0.8728   1.3371
 MO0  H16  H  HCH1  0   0.275   2.4025  -0.7221  -1.4651
 MO0  H17  H  HOH1  0   0.483   4.0214  -3.7414  -1.1934
 MO0  H18  H  HCH2  0   0.246   4.0688  -0.2800   1.0511
 MO0  H19  H  HCH2  0   0.255   4.7250  -0.4505  -0.5653
 MO0  H20  H  HCH2  0   0.256   3.3788   1.5348  -1.3172
 MO0  H21  H  HCH2  0   0.281   2.7610   1.7213   0.3050
 MO0  H22  H  HNH2  0   0.406   4.2812   3.6294  -1.2777
 MO0  H23  H  HNH2  0   0.398   5.6287   4.0527  -0.2970

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    double  1.205  0.020  1.205
 MO0  C    OXT  single  1.327  0.020  1.327
 MO0  C    CA   single  1.523  0.020  1.523
 MO0  CA   CB   single  1.536  0.020  1.536
 MO0  CA   N    single  1.440  0.020  1.440
 MO0  CB   CG   single  1.520  0.020  1.520
 MO0  CG   CD   single  1.514  0.020  1.514
 MO0  CAK  N    single  1.455  0.020  1.455
 MO0  CAK  CAJ  single  1.531  0.020  1.531
 MO0  NE2  CD   single  1.342  0.020  1.342
 MO0  CD   OE1  double  1.223  0.020  1.223
 MO0  OAD  CAI  single  1.413  0.020  1.413
 MO0  CAI  CAJ  single  1.529  0.020  1.529
 MO0  CAI  CAH  single  1.534  0.020  1.534
 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  1.521  0.020  1.521
 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  OXT  H17  single  0.850  0.020  0.980
 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   106.78  3.000
 MO0  H3   CAF  CAG  109.38  3.000
 MO0  H2   CAF  CAG  108.79  3.000
 MO0  H3   CAF  OAB  111.57  3.000
 MO0  H2   CAF  OAB  111.50  3.000
 MO0  CAG  CAF  OAB  108.76  3.000
 MO0  H4   CAG  CAH  108.58  3.000
 MO0  H4   CAG  OAC  105.61  3.000
 MO0  CAH  CAG  OAC  111.35  3.000
 MO0  H4   CAG  CAF  108.62  3.000
 MO0  CAH  CAG  CAF  110.94  3.000
 MO0  OAC  CAG  CAF  111.52  3.000
 MO0  H5   OAC  CAG  108.61  3.000
 MO0  H6   CAH  CAI  107.85  3.000
 MO0  H6   CAH  OAM  105.81  3.000
 MO0  CAI  CAH  OAM  111.41  3.000
 MO0  H6   CAH  CAG  108.11  3.000
 MO0  OAM  CAH  CAG  111.06  3.000
 MO0  CAI  CAH  CAG  112.28  3.000
 MO0  H7   OAM  CAH  108.84  3.000
 MO0  H8   CAI  CAJ  107.69  3.000
 MO0  H8   CAI  OAD  106.17  3.000
 MO0  CAJ  CAI  OAD  110.63  3.000
 MO0  H8   CAI  CAH  108.15  3.000
 MO0  CAJ  CAI  CAH  112.35  3.000
 MO0  OAD  CAI  CAH  111.55  3.000
 MO0  H9   OAD  CAI  109.11  3.000
 MO0  H10  CAJ  CAK  108.27  3.000
 MO0  H10  CAJ  OAE  110.43  3.000
 MO0  CAK  CAJ  OAE  109.18  3.000
 MO0  H10  CAJ  CAI  108.57  3.000
 MO0  OAE  CAJ  CAI  108.70  3.000
 MO0  CAK  CAJ  CAI  111.69  3.000
 MO0  H11  OAE  CAJ  104.23  3.000
 MO0  H13  CAK  H12  107.29  3.000
 MO0  H13  CAK  N    107.82  3.000
 MO0  H12  CAK  N    113.63  3.000
 MO0  H13  CAK  CAJ  109.10  3.000
 MO0  H12  CAK  CAJ  110.70  3.000
 MO0  N    CAK  CAJ  108.18  3.000
 MO0  H14  N    CA   110.02  3.000
 MO0  H14  N    CAK  110.38  3.000
 MO0  CA   N    CAK  116.01  3.000
 MO0  H16  CA   CB   108.15  3.000
 MO0  H16  CA   C    107.72  3.000
 MO0  CB   CA   C    109.04  3.000
 MO0  H16  CA   N    108.08  3.000
 MO0  CB   CA   N    110.83  3.000
 MO0  C    CA   N    112.87  3.000
 MO0  O    C    OXT  123.58  3.000
 MO0  OXT  C    CA   112.06  3.000
 MO0  O    C    CA   124.34  3.000
 MO0  H17  OXT  C    110.27  3.000
 MO0  H19  CB   H18  106.76  3.000
 MO0  H19  CB   CG   109.62  3.000
 MO0  H18  CB   CG   110.28  3.000
 MO0  H19  CB   CA   109.28  3.000
 MO0  H18  CB   CA   109.39  3.000
 MO0  CG   CB   CA   111.39  3.000
 MO0  H21  CG   H20  105.95  3.000
 MO0  H21  CG   CD   107.26  3.000
 MO0  H20  CG   CD   110.34  3.000
 MO0  H21  CG   CB   109.87  3.000
 MO0  H20  CG   CB   110.07  3.000
 MO0  CD   CG   CB   113.07  3.000
 MO0  NE2  CD   OE1  122.80  3.000
 MO0  OE1  CD   CG   122.39  3.000
 MO0  NE2  CD   CG   114.79  3.000
 MO0  H23  NE2  H22  117.44  3.000
 MO0  H23  NE2  CD   120.49  3.000
 MO0  H22  NE2  CD   121.81  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  CONST_03  H17  OXT  C    CA    180.00   0.0  0
 MO0  Var_01    CA   N    CAK  CAJ  -160.39  30.0  3
 MO0  Var_02    CD   CG   CB   CA    179.53  30.0  3
 MO0  Var_03    NE2  CD   CG   CB    152.42  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
 MO0  plan-2  H17  0.020

