# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:11:34 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1NC(C)=O)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
 0AI  0AI  'methyl 2-(acetylamino)-2-deoxy-alpha-D-galactopyranosiduronic acid'  ligand  31  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0AI
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
 0AI  O6    O  O      0  -0.567   4.0757  -0.8974  -0.4257
 0AI  C6    C  C      0   0.441   3.2620  -0.1718   0.1553
 0AI  O5    O  O2     0  -0.505   1.0756  -0.9837   0.5554
 0AI  C1    C  CH1    0   0.299  -0.2757  -1.1460   0.2495
 0AI  C5    C  CH1    0  -0.145   1.8044  -0.1660  -0.3574
 0AI  C2    C  CH1    0  -0.152  -0.9965   0.2017   0.1389
 0AI  N2    N  NH1    0  -0.628  -2.3733   0.0007  -0.2323
 0AI  C7    C  C      0   0.522  -3.4218   0.5120   0.4370
 0AI  O7    O  O      0  -0.508  -3.3137   1.1598   1.4697
 0AI  C8    C  CH3    0  -0.781  -4.7707   0.2260  -0.1760
 0AI  C3    C  CH1    0   0.060  -0.2645   1.1256  -0.8319
 0AI  O3    O  OH1    0  -0.665  -0.9299   2.3626  -0.8289
 0AI  C4    C  CH1    0  -0.013   1.2002   1.2381  -0.4125
 0AI  O4    O  OH1    0  -0.710   1.2855   1.8945   0.8228
 0AI  H1    H  HCH1   0   0.235  -0.6954  -1.7172   1.0894
 0AI  H2    H  HCH1   0   0.272  -0.9866   0.6599   1.1280
 0AI  H3    H  HCH1   0   0.208  -0.2846   0.6762  -1.8361
 0AI  HA    H  HNH1   0   0.395  -2.5527  -0.5088  -1.0827
 0AI  H4    H  HCH1   0   0.211   1.7422   1.7928  -1.1997
 0AI  HB    H  HOH1   0   0.450  -0.5282   2.9220  -1.5013
 0AI  H5    H  HCH1   0   0.215   1.7792  -0.5966  -1.3647
 0AI  HC    H  HOH1   0   0.438   2.1329   1.5636   1.2051
 0AI  H8C1  H  HCH3   0   0.263  -5.4237  -0.2192   0.5740
 0AI  H8C2  H  HCH3   0   0.266  -5.2292   1.1645  -0.4889
 0AI  H8C3  H  HCH3   0   0.247  -4.7287  -0.4371  -1.0381
 0AI  HMC1  H  HCH3   0   0.237  -0.4074  -3.6514  -1.8359
 0AI  HMC2  H  HCH3   0   0.219   1.0364  -3.2765  -0.8821
 0AI  HMC3  H  HCH3   0   0.211  -0.4755  -3.7185  -0.0655
 0AI  O71   O  OC    -1  -0.608   3.4918   0.5677   1.1484
 0AI  O1    O  O2     0  -0.501  -0.4732  -1.8335  -0.9459
 0AI  CM    C  CH3    0  -0.405  -0.0517  -3.1811  -0.9210

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
 0AI  C6  O6    deloc   1.235  0.020  1.235
 0AI  C1  C2    single  1.532  0.020  1.532
 0AI  C1  O1    single  1.393  0.020  1.393
 0AI  C1  O5    single  1.395  0.020  1.395
 0AI  C1  H1    single  0.970  0.020  1.090
 0AI  C5  C6    single  1.545  0.020  1.545
 0AI  C5  O5    single  1.426  0.020  1.426
 0AI  C5  H5    single  0.970  0.020  1.090
 0AI  O1  CM    single  1.412  0.020  1.412
 0AI  CM  HMC1  single  0.970  0.020  1.090
 0AI  CM  HMC2  single  0.970  0.020  1.090
 0AI  CM  HMC3  single  0.970  0.020  1.090
 0AI  C2  C3    single  1.527  0.020  1.527
 0AI  C2  N2    single  1.440  0.020  1.440
 0AI  C2  H2    single  0.970  0.020  1.090
 0AI  N2  HA    single  0.860  0.020  1.020
 0AI  C7  C8    single  1.509  0.020  1.509
 0AI  C7  N2    single  1.345  0.020  1.345
 0AI  C7  O7    double  1.224  0.020  1.224
 0AI  C8  H8C1  single  0.970  0.020  1.090
 0AI  C8  H8C2  single  0.970  0.020  1.090
 0AI  C8  H8C3  single  0.970  0.020  1.090
 0AI  C3  C4    single  1.528  0.020  1.528
 0AI  C3  O3    single  1.405  0.020  1.405
 0AI  C3  H3    single  0.970  0.020  1.090
 0AI  O3  HB    single  0.850  0.020  0.980
 0AI  C4  C5    single  1.530  0.020  1.530
 0AI  C4  O4    single  1.401  0.020  1.401
 0AI  C4  H4    single  0.970  0.020  1.090
 0AI  O4  HC    single  0.850  0.020  0.980
 0AI  C6  O71   deloc   1.259  0.020  1.259

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
 0AI  O71   C6  C5    115.57  3.000
 0AI  O71   C6  O6    126.55  3.000
 0AI  C5    C6  O6    117.87  3.000
 0AI  C5    O5  C1    114.93  3.000
 0AI  H1    C1  C2    109.43  3.000
 0AI  H1    C1  O1    110.19  3.000
 0AI  C2    C1  O1    107.78  3.000
 0AI  H1    C1  O5    105.24  3.000
 0AI  O1    C1  O5    112.51  3.000
 0AI  C2    C1  O5    111.67  3.000
 0AI  H5    C5  C4    108.58  3.000
 0AI  C4    C5  O5    110.34  3.000
 0AI  H5    C5  O5    110.57  3.000
 0AI  C4    C5  C6    112.83  3.000
 0AI  H5    C5  C6    108.98  3.000
 0AI  O5    C5  C6    105.52  3.000
 0AI  H2    C2  C3    108.55  3.000
 0AI  H2    C2  N2    107.53  3.000
 0AI  C3    C2  N2    112.27  3.000
 0AI  H2    C2  C1    107.45  3.000
 0AI  N2    C2  C1    110.22  3.000
 0AI  C3    C2  C1    110.64  3.000
 0AI  HA    N2  C7    118.27  3.000
 0AI  C7    N2  C2    124.33  3.000
 0AI  HA    N2  C2    117.28  3.000
 0AI  C8    C7  O7    121.47  3.000
 0AI  O7    C7  N2    123.53  3.000
 0AI  C8    C7  N2    115.00  3.000
 0AI  H8C3  C8  H8C2  108.26  3.000
 0AI  H8C3  C8  H8C1  108.63  3.000
 0AI  H8C2  C8  H8C1  107.29  3.000
 0AI  H8C3  C8  C7    113.75  3.000
 0AI  H8C2  C8  C7    109.23  3.000
 0AI  H8C1  C8  C7    109.49  3.000
 0AI  H3    C3  C4    107.34  3.000
 0AI  H3    C3  O3    110.66  3.000
 0AI  C4    C3  O3    112.88  3.000
 0AI  H3    C3  C2    108.93  3.000
 0AI  O3    C3  C2    107.72  3.000
 0AI  C4    C3  C2    109.25  3.000
 0AI  HB    O3  C3    108.22  3.000
 0AI  H4    C4  O4    111.28  3.000
 0AI  H4    C4  C3    108.16  3.000
 0AI  O4    C4  C3    109.56  3.000
 0AI  H4    C4  C5    107.02  3.000
 0AI  O4    C4  C5    111.97  3.000
 0AI  C3    C4  C5    108.73  3.000
 0AI  HC    O4  C4    103.69  3.000
 0AI  CM    O1  C1    114.42  3.000
 0AI  HMC3  CM  HMC2  108.33  3.000
 0AI  HMC3  CM  HMC1  108.54  3.000
 0AI  HMC2  CM  HMC1  108.51  3.000
 0AI  HMC3  CM  O1    111.49  3.000
 0AI  HMC2  CM  O1    112.40  3.000
 0AI  HMC1  CM  O1    107.45  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
 0AI  CONST_01  C8    C7  N2  C2  180.00   0.0  0
 0AI  CONST_02  O7    C7  N2  C2    0.00   0.0  0
 0AI  CONST_03  HA    N2  C7  O7  180.00   0.0  0
 0AI  Var_01    HMC1  CM  O1  C1  170.56  30.0  3
 0AI  Var_02    H8C1  C8  C7  N2  126.94  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
 0AI  chir_01  C1  C2  O1  O5  negativ
 0AI  chir_02  C5  O5  C6  C4  positiv
 0AI  chir_03  C2  N2  C1  C3  negativ
 0AI  chir_04  C3  O3  C2  C4  positiv
 0AI  chir_05  C4  O4  C3  C5  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
 0AI  plan-1  C2   0.020
 0AI  plan-1  N2   0.020
 0AI  plan-1  C7   0.020
 0AI  plan-1  O7   0.020
 0AI  plan-1  C8   0.020
 0AI  plan-1  HA   0.020
 0AI  plan-2  O6   0.020
 0AI  plan-2  C6   0.020
 0AI  plan-2  C5   0.020
 0AI  plan-2  O71  0.020

