# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:33:54 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H]1[C@@H](O)C[C@@H]2CC[C@H]1N2C
#
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
 ECG  ECG  'methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate'  ligand  31  14  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECG
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
 ECG  C21   C  CH2   0  -0.474  -2.7352   0.8706   0.2538
 ECG  C24   C  CR15  0  -0.133  -1.9567   0.3388  -0.9747
 ECG  C26   C  CH2   0  -0.448  -0.8898   1.3247  -1.4479
 ECG  C29   C  CH1   0   0.066   0.0389   1.7133  -0.2993
 ECG  O1    O  OH1   0  -0.674   1.2089   2.3767  -0.7258
 ECG  C18   C  CH2   0  -0.469  -1.9088   0.3606   1.4509
 ECG  C10   C  CR15  0  -0.131  -0.7483  -0.4190   0.7830
 ECG  N12   N  NR5   0  -0.380  -1.2709  -0.8602  -0.4996
 ECG  C8    C  CH1   0  -0.399   0.4615   0.5070   0.5442
 ECG  C6    C  C     0   0.613   1.5948  -0.2687  -0.0814
 ECG  O5    O  O2    0  -0.458   2.5019  -0.6047   0.8349
 ECG  C1    C  CH3   0  -0.424   3.6090  -1.3940   0.4051
 ECG  O7    O  O     0  -0.438   1.6877  -0.5891  -1.2379
 ECG  C14   C  CH3   0  -0.529  -2.1361  -2.0171  -0.3874
 ECG  H211  H  HCH2  0   0.241  -2.8319   1.9576   0.2394
 ECG  H212  H  HCH2  0   0.244  -3.7484   0.4680   0.2749
 ECG  H24   H  HCR5  0   0.239  -2.6175   0.0928  -1.8085
 ECG  H261  H  HCH2  0   0.230  -1.3649   2.2244  -1.8505
 ECG  H262  H  HCH2  0   0.236  -0.3164   0.8642  -2.2535
 ECG  H29   H  HCH1  0   0.225  -0.5254   2.3725   0.3754
 ECG  HO1   H  HOH1  0   0.450   0.9471   3.1697  -1.2045
 ECG  H181  H  HCH2  0   0.245  -1.5495   1.1642   2.0949
 ECG  H182  H  HCH2  0   0.249  -2.4954  -0.3101   2.0789
 ECG  H10   H  HCR5  0   0.257  -0.4314  -1.2747   1.3839
 ECG  H8    H  HCH1  0   0.278   0.7945   0.8630   1.5227
 ECG  H11   H  HCH3  0   0.235   3.2854  -2.3575   0.0111
 ECG  H12   H  HCH3  0   0.236   4.1987  -0.8785  -0.3530
 ECG  H13   H  HCH3  0   0.249   4.2219  -1.5554   1.2872
 ECG  H141  H  HCH3  0   0.199  -3.0031  -1.8891   0.2759
 ECG  H142  H  HCH3  0   0.234  -2.5145  -2.2865  -1.3742
 ECG  H143  H  HCH3  0   0.234  -1.5621  -2.8663  -0.0135

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
 ECG  C21  C24   single  1.549  0.020  1.549
 ECG  C21  C18   single  1.541  0.020  1.541
 ECG  C21  H211  single  0.970  0.020  1.090
 ECG  C21  H212  single  0.970  0.020  1.090
 ECG  C24  C26   single  1.528  0.020  1.528
 ECG  C24  N12   single  1.461  0.020  1.461
 ECG  C24  H24   single  0.970  0.020  1.090
 ECG  C26  C29   single  1.527  0.020  1.527
 ECG  C26  H261  single  0.970  0.020  1.090
 ECG  C26  H262  single  0.970  0.020  1.090
 ECG  C29  O1    single  1.411  0.020  1.411
 ECG  C29  C8    single  1.531  0.020  1.531
 ECG  C29  H29   single  0.970  0.020  1.090
 ECG  O1   HO1   single  0.850  0.020  0.980
 ECG  C18  C10   single  1.549  0.020  1.549
 ECG  C18  H181  single  0.970  0.020  1.090
 ECG  C18  H182  single  0.970  0.020  1.090
 ECG  C10  N12   single  1.454  0.020  1.454
 ECG  C10  C8    single  1.542  0.020  1.542
 ECG  C10  H10   single  0.970  0.020  1.090
 ECG  N12  C14   single  1.449  0.020  1.449
 ECG  C8   C6    single  1.509  0.020  1.509
 ECG  C8   H8    single  0.970  0.020  1.090
 ECG  C6   O5    single  1.332  0.020  1.332
 ECG  C6   O7    double  1.204  0.020  1.204
 ECG  O5   C1    single  1.426  0.020  1.426
 ECG  C1   H11   single  0.970  0.020  1.090
 ECG  C1   H12   single  0.970  0.020  1.090
 ECG  C1   H13   single  0.970  0.020  1.090
 ECG  C14  H141  single  0.970  0.020  1.090
 ECG  C14  H142  single  0.970  0.020  1.090
 ECG  C14  H143  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
 ECG  H212  C21  H211  106.59  3.000
 ECG  H212  C21  C18   111.16  3.000
 ECG  H211  C21  C18   112.79  3.000
 ECG  H212  C21  C24   110.83  3.000
 ECG  H211  C21  C24   112.09  3.000
 ECG  C18   C21  C24   103.47  3.000
 ECG  H24   C24  N12   110.34  3.000
 ECG  H24   C24  C26   109.36  3.000
 ECG  N12   C24  C26   107.61  3.000
 ECG  H24   C24  C21   112.27  3.000
 ECG  N12   C24  C21   105.06  3.000
 ECG  C26   C24  C21   112.03  3.000
 ECG  H262  C26  H261  107.67  3.000
 ECG  H262  C26  C29   110.07  3.000
 ECG  H261  C26  C29   109.36  3.000
 ECG  H262  C26  C24   108.87  3.000
 ECG  H261  C26  C24   109.96  3.000
 ECG  C29   C26  C24   110.85  3.000
 ECG  H29   C29  C8    106.02  3.000
 ECG  H29   C29  O1    109.22  3.000
 ECG  C8    C29  O1    107.94  3.000
 ECG  H29   C29  C26   107.58  3.000
 ECG  C8    C29  C26   112.43  3.000
 ECG  O1    C29  C26   113.36  3.000
 ECG  HO1   O1   C29   108.19  3.000
 ECG  H182  C18  H181  106.88  3.000
 ECG  H182  C18  C10   109.99  3.000
 ECG  H181  C18  C10   112.24  3.000
 ECG  H182  C18  C21   111.25  3.000
 ECG  H181  C18  C21   113.04  3.000
 ECG  C10   C18  C21   103.49  3.000
 ECG  H10   C10  C8    109.14  3.000
 ECG  H10   C10  N12   110.60  3.000
 ECG  C8    C10  N12   109.13  3.000
 ECG  H10   C10  C18   111.98  3.000
 ECG  C8    C10  C18   110.62  3.000
 ECG  N12   C10  C18   105.29  3.000
 ECG  C14   N12  C10   112.87  3.000
 ECG  C14   N12  C24   113.59  3.000
 ECG  C10   N12  C24   101.93  3.000
 ECG  H8    C8   C6    108.04  3.000
 ECG  H8    C8   C10   107.21  3.000
 ECG  C6    C8   C10   110.16  3.000
 ECG  H8    C8   C29   108.69  3.000
 ECG  C6    C8   C29   112.57  3.000
 ECG  C10   C8   C29   109.99  3.000
 ECG  O7    C6   O5    122.76  3.000
 ECG  O7    C6   C8    126.38  3.000
 ECG  O5    C6   C8    110.84  3.000
 ECG  C1    O5   C6    117.44  3.000
 ECG  H13   C1   H12   109.26  3.000
 ECG  H13   C1   H11   109.24  3.000
 ECG  H12   C1   H11   109.10  3.000
 ECG  H13   C1   O5    106.00  3.000
 ECG  H12   C1   O5    111.59  3.000
 ECG  H11   C1   O5    111.58  3.000
 ECG  H143  C14  H142  107.48  3.000
 ECG  H143  C14  H141  107.39  3.000
 ECG  H142  C14  H141  107.53  3.000
 ECG  H143  C14  N12   109.50  3.000
 ECG  H142  C14  N12   109.53  3.000
 ECG  H141  C14  N12   115.13  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
 ECG  Var_01  C10   C18  C21  C24   -0.39  30.0  3
 ECG  Var_02  H141  C14  N12  C24  -58.00  30.0  3
 ECG  Var_03  O7    C6   O5   C1    -0.96  30.0  1
 ECG  Var_04  H11   C1   O5   C6   -61.23  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
 ECG  chir_01  C24  C21  C26  N12  negativ
 ECG  chir_02  C29  O1   C8   C26  positiv
 ECG  chir_03  C10  N12  C18  C8   positiv
 ECG  chir_04  C8   C29  C10  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
 ECG  plan-1  C8  0.020
 ECG  plan-1  C6  0.020
 ECG  plan-1  O5  0.020
 ECG  plan-1  O7  0.020

