# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:03:23 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: 2-(butanoylamino)-2-deoxy-beta-D-glucopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
#
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
 BGN  BGN  2-(butanoylamino)-2-deoxy-beta-D-glucopyranose  D-saccharide  36  17  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGN
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
 BGN  C1    C  CH1   0   0.307   1.2353  -0.4161  -0.7068
 BGN  C2    C  CH1   0  -0.155   0.0121   0.1739   0.0005
 BGN  C3    C  CH1   0   0.039  -1.2424  -0.1273  -0.8116
 BGN  C4    C  CH1   0  -0.003  -1.0639   0.3067  -2.2630
 BGN  C5    C  CH1   0  -0.021   0.2219  -0.3020  -2.8323
 BGN  C6    C  CH2   0  -0.160   0.5003   0.1680  -4.2429
 BGN  C7    C  C     0   0.565   0.1583   0.3519   2.4570
 BGN  C8    C  CH2   0  -0.582   0.0459  -0.4598   3.7311
 BGN  C9    C  CH2   0  -0.419  -0.0904   0.3787   4.9927
 BGN  C10   C  CH3   0  -0.665  -0.1670  -0.4954   6.2368
 BGN  N2    N  NH1   0  -0.640  -0.1108  -0.3451   1.3359
 BGN  O1    O  OH1   0  -0.649   2.3672  -0.0312  -0.0258
 BGN  O3    O  OH1   0  -0.663  -2.3261   0.5211  -0.2011
 BGN  O4    O  OH1   0  -0.674  -2.2087  -0.1251  -2.9658
 BGN  O5    O  O2    0  -0.496   1.3123   0.0803  -2.0208
 BGN  O6    O  OH1   0  -0.669   1.6319  -0.5070  -4.7365
 BGN  O7    O  O     0  -0.498   0.4783   1.5311   2.4521
 BGN  H1    H  HCH1  0   0.185   1.1369  -1.5161  -0.7417
 BGN  H2    H  HCH1  0   0.269   0.1446   1.2571   0.0665
 BGN  H3    H  HCH1  0   0.207  -1.3952  -1.2210  -0.8148
 BGN  H4    H  HCH1  0   0.227  -0.9739   1.4021  -2.2899
 BGN  H5    H  HCH1  0   0.221   0.1161  -1.3998  -2.8378
 BGN  H61   H  HCH2  0   0.204  -0.3864  -0.0340  -4.8545
 BGN  H62   H  HCH2  0   0.199   0.6459   1.2573  -4.2352
 BGN  H81   H  HCH2  0   0.267   0.9416  -1.0879   3.8003
 BGN  H82   H  HCH2  0   0.253  -0.7943  -1.1562   3.6488
 BGN  H91   H  HCH2  0   0.223  -0.9847   1.0035   4.9271
 BGN  H92   H  HCH2  0   0.225   0.7569   1.0616   5.0752
 BGN  H101  H  HCH3  0   0.231  -0.2554   0.1079   7.1407
 BGN  H102  H  HCH3  0   0.219  -1.0288  -1.1641   6.1996
 BGN  H103  H  HCH3  0   0.219   0.7262  -1.1150   6.3394
 BGN  HN2   H  HNH1  0   0.397  -0.3706  -1.3147   1.4349
 BGN  HO1   H  HOH1  0   0.465   3.0938  -0.6199  -0.2557
 BGN  HO3   H  HOH1  0   0.450  -3.1114   0.3374  -0.7278
 BGN  HO4   H  HOH1  0   0.464  -2.4087   0.5065  -3.6618
 BGN  HO6   H  HOH1  0   0.457   1.7609  -0.2408  -5.6513

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
 BGN  C1   C2    single  1.531  0.020  1.531
 BGN  C1   O1    single  1.376  0.020  1.376
 BGN  C1   O5    single  1.407  0.020  1.407
 BGN  C1   H1    single  0.970  0.020  1.090
 BGN  C2   C3    single  1.524  0.020  1.524
 BGN  C2   N2    single  1.438  0.020  1.438
 BGN  C2   H2    single  0.970  0.020  1.090
 BGN  C3   C4    single  1.525  0.020  1.525
 BGN  C3   O3    single  1.403  0.020  1.403
 BGN  C3   H3    single  0.970  0.020  1.090
 BGN  C4   C5    single  1.532  0.020  1.532
 BGN  C4   O4    single  1.411  0.020  1.411
 BGN  C4   H4    single  0.970  0.020  1.090
 BGN  C5   C6    single  1.513  0.020  1.513
 BGN  C5   O5    single  1.412  0.020  1.412
 BGN  C5   H5    single  0.970  0.020  1.090
 BGN  C6   O6    single  1.407  0.020  1.407
 BGN  C6   H61   single  0.970  0.020  1.090
 BGN  C6   H62   single  0.970  0.020  1.090
 BGN  C7   C8    single  1.515  0.020  1.515
 BGN  C7   N2    single  1.347  0.020  1.347
 BGN  C7   O7    double  1.222  0.020  1.222
 BGN  C8   C9    single  1.521  0.020  1.521
 BGN  C8   H81   single  0.970  0.020  1.090
 BGN  C8   H82   single  0.970  0.020  1.090
 BGN  C9   C10   single  1.522  0.020  1.522
 BGN  C9   H91   single  0.970  0.020  1.090
 BGN  C9   H92   single  0.970  0.020  1.090
 BGN  C10  H101  single  0.970  0.020  1.090
 BGN  C10  H102  single  0.970  0.020  1.090
 BGN  C10  H103  single  0.970  0.020  1.090
 BGN  N2   HN2   single  0.860  0.020  1.020
 BGN  O1   HO1   single  0.850  0.020  0.980
 BGN  O3   HO3   single  0.850  0.020  0.980
 BGN  O4   HO4   single  0.850  0.020  0.980
 BGN  O6   HO6   single  0.850  0.020  0.980

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
 BGN  H1    C1   O5    109.07  3.000
 BGN  H1    C1   O1    111.55  3.000
 BGN  O5    C1   O1    108.58  3.000
 BGN  H1    C1   C2    109.09  3.000
 BGN  O5    C1   C2    109.83  3.000
 BGN  O1    C1   C2    108.71  3.000
 BGN  H2    C2   N2    108.17  3.000
 BGN  H2    C2   C3    109.12  3.000
 BGN  N2    C2   C3    110.68  3.000
 BGN  H2    C2   C1    108.23  3.000
 BGN  N2    C2   C1    110.99  3.000
 BGN  C3    C2   C1    109.59  3.000
 BGN  H3    C3   O3    110.62  3.000
 BGN  H3    C3   C4    107.17  3.000
 BGN  O3    C3   C4    111.90  3.000
 BGN  H3    C3   C2    108.12  3.000
 BGN  O3    C3   C2    108.22  3.000
 BGN  C4    C3   C2    110.75  3.000
 BGN  H4    C4   O4    111.05  3.000
 BGN  H4    C4   C5    108.54  3.000
 BGN  O4    C4   C5    111.97  3.000
 BGN  H4    C4   C3    108.44  3.000
 BGN  O4    C4   C3    106.97  3.000
 BGN  C5    C4   C3    109.80  3.000
 BGN  H5    C5   O5    110.27  3.000
 BGN  H5    C5   C6    108.80  3.000
 BGN  O5    C5   C6    108.04  3.000
 BGN  H5    C5   C4    108.47  3.000
 BGN  O5    C5   C4    109.08  3.000
 BGN  C6    C5   C4    112.18  3.000
 BGN  H62   C6   H61   107.08  3.000
 BGN  H62   C6   O6    111.80  3.000
 BGN  H61   C6   O6    111.50  3.000
 BGN  H62   C6   C5    109.01  3.000
 BGN  H61   C6   C5    108.32  3.000
 BGN  O6    C6   C5    109.03  3.000
 BGN  O7    C7   N2    123.25  3.000
 BGN  O7    C7   C8    122.67  3.000
 BGN  N2    C7   C8    114.07  3.000
 BGN  H82   C8   H81   105.52  3.000
 BGN  H82   C8   C9    110.14  3.000
 BGN  H81   C8   C9    109.68  3.000
 BGN  H82   C8   C7    109.55  3.000
 BGN  H81   C8   C7    107.42  3.000
 BGN  C9    C8   C7    114.14  3.000
 BGN  H92   C9   H91   106.38  3.000
 BGN  H92   C9   C10   109.66  3.000
 BGN  H91   C9   C10   109.64  3.000
 BGN  H92   C9   C8    109.76  3.000
 BGN  H91   C9   C8    109.80  3.000
 BGN  C10   C9   C8    111.46  3.000
 BGN  H103  C10  H102  107.54  3.000
 BGN  H103  C10  H101  107.61  3.000
 BGN  H102  C10  H101  107.66  3.000
 BGN  H103  C10  C9    111.19  3.000
 BGN  H102  C10  C9    111.32  3.000
 BGN  H101  C10  C9    111.34  3.000
 BGN  HN2   N2   C7    117.85  3.000
 BGN  HN2   N2   C2    117.39  3.000
 BGN  C7    N2   C2    124.68  3.000
 BGN  HO1   O1   C1    109.36  3.000
 BGN  HO3   O3   C3    107.68  3.000
 BGN  HO4   O4   C4    109.17  3.000
 BGN  C5    O5   C1    113.52  3.000
 BGN  HO6   O6   C6    107.99  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
 BGN  CONST_01  C8    C7   N2  C2   180.00   0.0  0
 BGN  CONST_02  O7    C7   N2  C2     0.00   0.0  0
 BGN  CONST_03  HN2   N2   C7  C8     0.00   0.0  0
 BGN  Var_01    C10   C9   C8  C7  -178.72  30.0  3
 BGN  Var_02    N2    C7   C8  C9  -161.63  30.0  1
 BGN  Var_03    H101  C10  C9  C8   179.47  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
 BGN  chir_01  C1  C2  O1  O5  positiv
 BGN  chir_02  C2  N2  C3  C1  positiv
 BGN  chir_03  C3  O3  C2  C4  positiv
 BGN  chir_04  C4  O4  C3  C5  negativ
 BGN  chir_05  C5  O5  C4  C6  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
 BGN  plan-1  C2   0.020
 BGN  plan-1  C7   0.020
 BGN  plan-1  C8   0.020
 BGN  plan-1  N2   0.020
 BGN  plan-1  O7   0.020
 BGN  plan-1  HN2  0.020

