# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 04:05:49 2020
#   Inital geometry file: a 115 line input string
#   Ligand name: (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCc1ccc2OCOc2c1
#
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
 C0G  C0G  (2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide  ligand  48  24  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C0G
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
 C0G  C02  C  CH3   0  -0.642   6.5075   2.3668   0.0791
 C0G  C03  C  CT    0  -0.115   5.3405   1.4195   0.3699
 C0G  C04  C  CH3   0  -0.656   5.4386   0.9352   1.8173
 C0G  C25  C  CH3   0  -0.666   4.0313   2.1874   0.1778
 C0G  C05  C  CH1   0  -0.028   5.4262   0.2420  -0.6377
 C0G  O24  O  OH1   0  -0.664   6.6157  -0.4905  -0.5080
 C0G  C06  C  C     0   0.512   4.2445  -0.7191  -0.5158
 C0G  O23  O  O     0  -0.497   4.2844  -1.6481   0.2829
 C0G  N07  N  NH1   0  -0.625   3.2042  -0.4878  -1.3248
 C0G  C08  C  CH2   0  -0.281   1.9593  -1.2199  -1.2521
 C0G  C09  C  CH2   0  -0.596   1.0108  -0.6231  -0.2168
 C0G  C10  C  C     0   0.579  -0.3177  -1.3470  -0.1703
 C0G  O22  O  O     0  -0.502  -0.7916  -1.8943  -1.1573
 C0G  N11  N  NH1   0  -0.622  -0.9311  -1.3300   1.0241
 C0G  C12  C  CH2   0  -0.399  -2.2626  -1.8565   1.2484
 C0G  C13  C  CR6   0   0.109  -3.3486  -0.8476   0.9675
 C0G  C21  C  CR16  0  -0.380  -3.8654  -0.7229  -0.3330
 C0G  C17  C  CR56  0   0.311  -4.8209   0.2389  -0.5406
 C0G  O18  O  O     0  -0.487  -5.4885   0.5353  -1.6837
 C0G  C19  C  CH2   0   0.068  -6.2089   1.7307  -1.4166
 C0G  O20  O  O     0  -0.486  -6.2289   1.8936  -0.0048
 C0G  C16  C  CR56  0   0.289  -5.2719   1.0632   0.4789
 C0G  C15  C  CR16  0  -0.333  -4.7870   0.9574   1.7580
 C0G  C14  C  CR16  0  -0.315  -3.8106  -0.0211   1.9828
 C0G  H1   H  HCH3  0   0.223   6.4537   2.7629  -0.9378
 C0G  H2   H  HCH3  0   0.227   6.4884   3.2157   0.7658
 C0G  H3   H  HCH3  0   0.232   7.4706   1.8697   0.1947
 C0G  H4   H  HCH3  0   0.225   6.3866   0.4307   2.0134
 C0G  H5   H  HCH3  0   0.230   5.3860   1.7898   2.4940
 C0G  H6   H  HCH3  0   0.232   4.6305   0.2545   2.0856
 C0G  H7   H  HCH3  0   0.233   3.1560   1.6081   0.4767
 C0G  H8   H  HCH3  0   0.237   4.0411   3.0910   0.7898
 C0G  H9   H  HCH3  0   0.227   3.8916   2.4999  -0.8604
 C0G  H10  H  HCH1  0   0.247   5.4304   0.6776  -1.6443
 C0G  H11  H  HOH1  0   0.444   6.4848  -1.1345   0.1988
 C0G  H12  H  HNH1  0   0.404   3.2425   0.3027  -1.9478
 C0G  H13  H  HCH2  0   0.261   1.5032  -1.1994  -2.2397
 C0G  H14  H  HCH2  0   0.255   2.1744  -2.2618  -1.0167
 C0G  H15  H  HCH2  0   0.262   1.4830  -0.6178   0.7681
 C0G  H16  H  HCH2  0   0.279   0.8085   0.4227  -0.4703
 C0G  H17  H  HNH1  0   0.402  -0.5068  -0.8107   1.7756
 C0G  H18  H  HCH2  0   0.264  -2.3951  -2.7443   0.6307
 C0G  H19  H  HCH2  0   0.272  -2.3138  -2.1786   2.2883
 C0G  H20  H  HCR6  0   0.267  -3.5226  -1.3645  -1.1338
 C0G  H21  H  HCH2  0   0.232  -5.7007   2.5828  -1.8817
 C0G  H22  H  HCH2  0   0.246  -7.2273   1.6408  -1.7929
 C0G  H23  H  HCR6  0   0.272  -5.1415   1.5927   2.5583
 C0G  H24  H  HCR6  0   0.255  -3.4070  -0.1316   2.9819

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
 C0G  O20  C19  single    1.421  0.020  1.421
 C0G  O20  C16  single    1.356  0.020  1.356
 C0G  C19  O18  single    1.421  0.020  1.421
 C0G  C16  C15  aromatic  1.372  0.020  1.372
 C0G  C16  C17  aromatic  1.386  0.020  1.386
 C0G  C15  C14  aromatic  1.401  0.020  1.401
 C0G  O18  C17  single    1.357  0.020  1.357
 C0G  C17  C21  aromatic  1.372  0.020  1.372
 C0G  C14  C13  aromatic  1.388  0.020  1.388
 C0G  C21  C13  aromatic  1.405  0.020  1.405
 C0G  C13  C12  single    1.509  0.020  1.509
 C0G  C12  N11  single    1.449  0.020  1.449
 C0G  N11  C10  single    1.343  0.020  1.343
 C0G  O22  C10  double    1.224  0.020  1.224
 C0G  C10  C09  single    1.514  0.020  1.514
 C0G  C09  C08  single    1.526  0.020  1.526
 C0G  C08  N07  single    1.446  0.020  1.446
 C0G  O23  C06  double    1.226  0.020  1.226
 C0G  N07  C06  single    1.338  0.020  1.338
 C0G  C25  C03  single    1.530  0.020  1.530
 C0G  C06  C05  single    1.528  0.020  1.528
 C0G  C04  C03  single    1.529  0.020  1.529
 C0G  C03  C05  single    1.552  0.020  1.552
 C0G  C03  C02  single    1.531  0.020  1.531
 C0G  C05  O24  single    1.403  0.020  1.403
 C0G  C02  H1   single    0.970  0.020  1.090
 C0G  C02  H2   single    0.970  0.020  1.090
 C0G  C02  H3   single    0.970  0.020  1.090
 C0G  C04  H4   single    0.970  0.020  1.090
 C0G  C04  H5   single    0.970  0.020  1.090
 C0G  C04  H6   single    0.970  0.020  1.090
 C0G  C25  H7   single    0.970  0.020  1.090
 C0G  C25  H8   single    0.970  0.020  1.090
 C0G  C25  H9   single    0.970  0.020  1.090
 C0G  C05  H10  single    0.970  0.020  1.090
 C0G  O24  H11  single    0.850  0.020  0.980
 C0G  N07  H12  single    0.860  0.020  1.020
 C0G  C08  H13  single    0.970  0.020  1.090
 C0G  C08  H14  single    0.970  0.020  1.090
 C0G  C09  H15  single    0.970  0.020  1.090
 C0G  C09  H16  single    0.970  0.020  1.090
 C0G  N11  H17  single    0.860  0.020  1.020
 C0G  C12  H18  single    0.970  0.020  1.090
 C0G  C12  H19  single    0.970  0.020  1.090
 C0G  C21  H20  single    0.930  0.020  1.080
 C0G  C19  H21  single    0.970  0.020  1.090
 C0G  C19  H22  single    0.970  0.020  1.090
 C0G  C15  H23  single    0.930  0.020  1.080
 C0G  C14  H24  single    0.930  0.020  1.080

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
 C0G  H3   C02  H2   107.66  3.000
 C0G  H3   C02  H1   107.91  3.000
 C0G  H2   C02  H1   107.61  3.000
 C0G  H3   C02  C03  111.79  3.000
 C0G  H2   C02  C03  110.38  3.000
 C0G  H1   C02  C03  111.32  3.000
 C0G  C05  C03  C25  110.28  3.000
 C0G  C05  C03  C04  111.75  3.000
 C0G  C25  C03  C04  109.43  3.000
 C0G  C05  C03  C02  107.70  3.000
 C0G  C04  C03  C02  109.07  3.000
 C0G  C25  C03  C02  108.53  3.000
 C0G  H6   C04  H5   107.49  3.000
 C0G  H6   C04  H4   108.12  3.000
 C0G  H5   C04  H4   107.00  3.000
 C0G  H6   C04  C03  112.52  3.000
 C0G  H5   C04  C03  109.62  3.000
 C0G  H4   C04  C03  111.85  3.000
 C0G  H9   C25  H8   107.28  3.000
 C0G  H9   C25  H7   108.02  3.000
 C0G  H8   C25  H7   107.04  3.000
 C0G  H9   C25  C03  111.84  3.000
 C0G  H8   C25  C03  109.73  3.000
 C0G  H7   C25  C03  112.68  3.000
 C0G  H10  C05  C06  109.03  3.000
 C0G  H10  C05  O24  106.79  3.000
 C0G  C06  C05  O24  108.66  3.000
 C0G  H10  C05  C03  107.14  3.000
 C0G  O24  C05  C03  112.51  3.000
 C0G  C06  C05  C03  112.50  3.000
 C0G  H11  O24  C05  107.52  3.000
 C0G  N07  C06  O23  123.39  3.000
 C0G  N07  C06  C05  116.38  3.000
 C0G  O23  C06  C05  120.23  3.000
 C0G  H12  N07  C08  117.47  3.000
 C0G  H12  N07  C06  118.69  3.000
 C0G  C08  N07  C06  123.46  3.000
 C0G  H14  C08  H13  107.27  3.000
 C0G  H14  C08  C09  110.50  3.000
 C0G  H13  C08  C09  110.36  3.000
 C0G  H14  C08  N07  108.97  3.000
 C0G  H13  C08  N07  107.80  3.000
 C0G  C09  C08  N07  111.80  3.000
 C0G  H16  C09  H15  106.50  3.000
 C0G  H16  C09  C10  107.57  3.000
 C0G  H15  C09  C10  110.73  3.000
 C0G  H16  C09  C08  109.36  3.000
 C0G  H15  C09  C08  110.18  3.000
 C0G  C10  C09  C08  112.30  3.000
 C0G  N11  C10  O22  123.09  3.000
 C0G  O22  C10  C09  121.93  3.000
 C0G  N11  C10  C09  114.97  3.000
 C0G  H17  N11  C12  117.31  3.000
 C0G  H17  N11  C10  118.54  3.000
 C0G  C12  N11  C10  123.56  3.000
 C0G  H19  C12  H18  107.12  3.000
 C0G  H19  C12  C13  109.97  3.000
 C0G  H18  C12  C13  110.60  3.000
 C0G  H19  C12  N11  107.35  3.000
 C0G  H18  C12  N11  108.66  3.000
 C0G  C13  C12  N11  112.93  3.000
 C0G  C14  C13  C21  120.11  3.000
 C0G  C21  C13  C12  119.77  3.000
 C0G  C14  C13  C12  120.10  3.000
 C0G  H20  C21  C17  121.64  3.000
 C0G  H20  C21  C13  121.06  3.000
 C0G  C17  C21  C13  117.29  3.000
 C0G  C16  C17  O18  109.25  3.000
 C0G  O18  C17  C21  128.58  3.000
 C0G  C16  C17  C21  122.16  3.000
 C0G  C19  O18  C17  105.96  3.000
 C0G  H22  C19  H21  110.56  3.000
 C0G  H22  C19  O20  109.83  3.000
 C0G  H21  C19  O20  109.82  3.000
 C0G  H22  C19  O18  109.85  3.000
 C0G  H21  C19  O18  109.84  3.000
 C0G  O20  C19  O18  106.87  3.000
 C0G  C16  O20  C19  105.91  3.000
 C0G  C15  C16  O20  128.98  3.000
 C0G  C15  C16  C17  121.65  3.000
 C0G  O20  C16  C17  109.35  3.000
 C0G  H23  C15  C14  121.34  3.000
 C0G  H23  C15  C16  121.92  3.000
 C0G  C14  C15  C16  116.74  3.000
 C0G  H24  C14  C15  118.63  3.000
 C0G  H24  C14  C13  119.33  3.000
 C0G  C15  C14  C13  122.04  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
 C0G  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 C0G  CONST_02  C16  C17  C21  C13     0.00   0.0  0
 C0G  CONST_03  C15  C16  C17  C21     0.00   0.0  0
 C0G  CONST_04  C15  C14  C13  C21     0.00   0.0  0
 C0G  CONST_05  C14  C15  C16  C17     0.00   0.0  0
 C0G  CONST_06  C14  C13  C21  C17     0.00   0.0  0
 C0G  CONST_07  C15  C14  C13  C12   180.00   0.0  0
 C0G  CONST_08  C17  C21  C13  C12   180.00   0.0  0
 C0G  CONST_09  H23  C15  C14  C13   180.00   0.0  0
 C0G  CONST_10  H24  C14  C13  C21   180.00   0.0  0
 C0G  CONST_11  H20  C21  C17  O18     0.00   0.0  0
 C0G  CONST_12  C08  N07  C06  C05   180.00   0.0  0
 C0G  CONST_13  C08  N07  C06  O23     0.00   0.0  0
 C0G  CONST_14  C12  N11  C10  C09   180.00   0.0  0
 C0G  CONST_15  C12  N11  C10  O22     0.00   0.0  0
 C0G  CONST_16  H12  N07  C06  C05     0.00   0.0  0
 C0G  CONST_17  H17  N11  C10  C09     0.00   0.0  0
 C0G  Var_01    O20  C19  O18  C17   -15.91  30.0  1
 C0G  Var_02    C15  C16  O20  C19   171.72  30.0  1
 C0G  Var_03    C16  C17  O18  C19    10.03  30.0  1
 C0G  Var_04    C14  C13  C12  N11   -90.53  30.0  2
 C0G  Var_05    C13  C12  N11  C10   -86.73  30.0  2
 C0G  Var_06    C09  C08  N07  C06    85.26  30.0  1
 C0G  Var_07    C10  C09  C08  N07   177.71  30.0  2
 C0G  Var_08    N11  C10  C09  C08   150.82  30.0  2
 C0G  Var_09    H7   C25  C03  C02  -173.53  30.0  3
 C0G  Var_10    H4   C04  C03  C02   -58.11  30.0  3
 C0G  Var_11    H1   C02  C03  C04  -178.04  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
 C0G  chir_01  C05  C06  C03  O24  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
 C0G  plan-1  C05  0.020
 C0G  plan-1  C06  0.020
 C0G  plan-1  O23  0.020
 C0G  plan-1  N07  0.020
 C0G  plan-1  C08  0.020
 C0G  plan-1  H12  0.020
 C0G  plan-2  C12  0.020
 C0G  plan-2  C13  0.020
 C0G  plan-2  C21  0.020
 C0G  plan-2  C17  0.020
 C0G  plan-2  O18  0.020
 C0G  plan-2  O20  0.020
 C0G  plan-2  C16  0.020
 C0G  plan-2  C15  0.020
 C0G  plan-2  C14  0.020
 C0G  plan-2  H20  0.020
 C0G  plan-2  H23  0.020
 C0G  plan-2  H24  0.020
 C0G  plan-3  C09  0.020
 C0G  plan-3  C10  0.020
 C0G  plan-3  O22  0.020
 C0G  plan-3  N11  0.020
 C0G  plan-3  C12  0.020
 C0G  plan-3  H17  0.020

