# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 15:21:43 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: 2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCN(CC1)CC(=O)Nc2onc(c2)C(C)C
#
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
 47K  47K  2-(4-methylpiperidin-1-yl)-N-[3-(propan-2-yl)-1,2-oxazol-5-yl]acetamide  ligand  42  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_47K
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
 47K  C4   C  CH2   0  -0.283   3.7942   1.4331   0.0608
 47K  C5   C  CH2   0  -0.418   5.1020   0.9030  -0.5020
 47K  C6   C  CH2   0  -0.425   1.4836   0.9328   0.4196
 47K  N1   N  NH1   0  -0.743  -0.8724   0.4831   0.4559
 47K  C7   C  C     0   0.523   0.3186   0.1293  -0.1313
 47K  C8   C  CR5   0   0.680  -2.1279   0.0496   0.1247
 47K  N2   N  N     0  -0.199  -3.6225  -1.3027  -0.7616
 47K  C9   C  CR15  0  -0.563  -3.3409   0.5691   0.4489
 47K  C10  C  CR5   0   0.326  -4.2484  -0.3423  -0.1443
 47K  C11  C  CH1   0  -0.345  -5.7425  -0.2843  -0.1254
 47K  C12  C  CH3   0  -0.649  -6.2375   0.9655  -0.8515
 47K  O    O  O     0  -0.425   0.4068  -0.7030  -1.0021
 47K  N    N  NT    0  -0.411   2.7574   0.4149   0.0143
 47K  C1   C  CH1   0  -0.238   5.5626  -0.3472   0.2414
 47K  O1   O  O     0  -0.343  -2.2759  -1.0585  -0.5887
 47K  H1   H  HCH2  0   0.188   3.9625   1.7955   1.0906
 47K  H2   H  HCH2  0   0.238   3.4623   2.2948  -0.5237
 47K  H3   H  HCH2  0   0.211   4.9677   0.6691  -1.5636
 47K  H5   H  HCH2  0   0.296   1.3632   1.9495   0.0288
 47K  H6   H  HCH2  0   0.241   1.3751   1.0222   1.5143
 47K  H7   H  HNH1  0   0.435  -0.8521   1.2212   1.1451
 47K  H8   H  HCR5  0   0.284  -3.5495   1.4637   1.0107
 47K  H9   H  HCH1  0   0.256  -6.1096  -1.1655  -0.6586
 47K  H11  H  HCH3  0   0.238  -5.9102   0.9800  -1.8912
 47K  H12  H  HCH3  0   0.238  -7.3274   0.9996  -0.8429
 47K  H13  H  HCH3  0   0.225  -5.8722   1.8743  -0.3700
 47K  H17  H  HCH1  0   0.209   5.7577  -0.0603   1.2831
 47K  C2   C  CH3   0  -0.649  -6.2617  -0.3358   1.3109
 47K  C3   C  CH2   0  -0.285   3.1373  -0.7651   0.7745
 47K  C13  C  CH2   0  -0.418   4.4286  -1.3675   0.2452
 47K  H10  H  HCH3  0   0.224  -5.9369   0.5354   1.8823
 47K  H14  H  HCH3  0   0.239  -7.3521  -0.3486   1.3185
 47K  H15  H  HCH3  0   0.238  -5.9125  -1.2286   1.8300
 47K  H19  H  HCH2  0   0.189   3.2609  -0.5202   1.8448
 47K  H20  H  HCH2  0   0.240   2.3376  -1.5051   0.7132
 47K  H4   H  HCH2  0   0.229   5.8629   1.6857  -0.4419
 47K  H21  H  HCH2  0   0.211   4.2645  -1.7363  -0.7732
 47K  C15  C  CH3   0  -0.654   6.8444  -0.9215  -0.3430
 47K  H16  H  HCH2  0   0.228   4.6980  -2.2334   0.8562
 47K  H18  H  HCH3  0   0.224   7.6540  -0.1897  -0.3204
 47K  H22  H  HCH3  0   0.224   7.1748  -1.7991   0.2157
 47K  H23  H  HCH3  0   0.213   6.7014  -1.2258  -1.3825

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
 47K  C5   C1   single    1.526  0.020  1.526
 47K  C5   C4   single    1.519  0.020  1.519
 47K  C4   N    single    1.454  0.020  1.454
 47K  O    C7   double    1.208  0.020  1.208
 47K  N    C6   single    1.433  0.020  1.433
 47K  C12  C11  single    1.528  0.020  1.528
 47K  N2   O1   aromatic  1.380  0.020  1.380
 47K  N2   C10  aromatic  1.302  0.020  1.302
 47K  O1   C8   aromatic  1.326  0.020  1.326
 47K  C7   C6   single    1.519  0.020  1.519
 47K  C7   N1   single    1.374  0.020  1.374
 47K  C10  C11  single    1.495  0.020  1.495
 47K  C10  C9   aromatic  1.416  0.020  1.416
 47K  C8   C9   aromatic  1.359  0.020  1.359
 47K  C8   N1   single    1.369  0.020  1.369
 47K  C4   H1   single    0.970  0.020  1.090
 47K  C4   H2   single    0.970  0.020  1.090
 47K  C5   H3   single    0.970  0.020  1.090
 47K  C6   H5   single    0.970  0.020  1.090
 47K  C6   H6   single    0.970  0.020  1.090
 47K  N1   H7   single    0.860  0.020  1.020
 47K  C9   H8   single    0.930  0.020  1.080
 47K  C11  H9   single    0.970  0.020  1.090
 47K  C12  H11  single    0.970  0.020  1.090
 47K  C12  H12  single    0.970  0.020  1.090
 47K  C12  H13  single    0.970  0.020  1.090
 47K  C1   H17  single    0.970  0.020  1.090
 47K  C11  C2   single    1.528  0.020  1.528
 47K  N    C3   single    1.454  0.020  1.454
 47K  C3   C13  single    1.520  0.020  1.520
 47K  C2   H10  single    0.970  0.020  1.090
 47K  C2   H14  single    0.970  0.020  1.090
 47K  C2   H15  single    0.970  0.020  1.090
 47K  C3   H19  single    0.970  0.020  1.090
 47K  C3   H20  single    0.970  0.020  1.090
 47K  C5   H4   single    0.970  0.020  1.090
 47K  C13  H21  single    0.970  0.020  1.090
 47K  C1   C13  single    1.525  0.020  1.525
 47K  C1   C15  single    1.521  0.020  1.521
 47K  C13  H16  single    0.970  0.020  1.090
 47K  C15  H18  single    0.970  0.020  1.090
 47K  C15  H22  single    0.970  0.020  1.090
 47K  C15  H23  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
 47K  H2   C4   H1   106.63  3.000
 47K  H2   C4   N    108.57  3.000
 47K  H1   C4   N    111.61  3.000
 47K  H2   C4   C5   109.78  3.000
 47K  H1   C4   C5   109.19  3.000
 47K  N    C4   C5   110.96  3.000
 47K  H4   C5   H3   106.95  3.000
 47K  H4   C5   C1   110.47  3.000
 47K  H3   C5   C1   109.53  3.000
 47K  H4   C5   C4   109.21  3.000
 47K  H3   C5   C4   109.15  3.000
 47K  C1   C5   C4   111.42  3.000
 47K  H6   C6   H5   105.52  3.000
 47K  H6   C6   N    113.40  3.000
 47K  H5   C6   N    109.39  3.000
 47K  H6   C6   C7   109.10  3.000
 47K  H5   C6   C7   106.09  3.000
 47K  N    C6   C7   112.83  3.000
 47K  H7   N1   C8   114.51  3.000
 47K  H7   N1   C7   117.54  3.000
 47K  C8   N1   C7   127.59  3.000
 47K  O    C7   N1   123.28  3.000
 47K  N1   C7   C6   111.94  3.000
 47K  O    C7   C6   124.76  3.000
 47K  O1   C8   C9   110.38  3.000
 47K  C9   C8   N1   129.79  3.000
 47K  O1   C8   N1   119.80  3.000
 47K  O1   N2   C10  106.22  3.000
 47K  H8   C9   C10  128.97  3.000
 47K  H8   C9   C8   127.96  3.000
 47K  C10  C9   C8   103.06  3.000
 47K  C11  C10  C9   127.59  3.000
 47K  C9   C10  N2   111.42  3.000
 47K  C11  C10  N2   120.99  3.000
 47K  C2   C11  H9   108.49  3.000
 47K  C2   C11  C12  111.35  3.000
 47K  H9   C11  C12  108.59  3.000
 47K  C2   C11  C10  110.49  3.000
 47K  H9   C11  C10  107.34  3.000
 47K  C12  C11  C10  110.45  3.000
 47K  H13  C12  H12  107.76  3.000
 47K  H13  C12  H11  108.01  3.000
 47K  H12  C12  H11  107.89  3.000
 47K  H13  C12  C11  111.29  3.000
 47K  H12  C12  C11  110.22  3.000
 47K  H11  C12  C11  111.52  3.000
 47K  C3   N    C6   112.18  3.000
 47K  C3   N    C4   111.42  3.000
 47K  C6   N    C4   111.82  3.000
 47K  C15  C1   C13  112.01  3.000
 47K  C15  C1   H17  108.26  3.000
 47K  C13  C1   H17  107.73  3.000
 47K  C15  C1   C5   112.12  3.000
 47K  C13  C1   C5   108.96  3.000
 47K  H17  C1   C5   107.57  3.000
 47K  N2   O1   C8   108.92  3.000
 47K  H15  C2   H14  107.90  3.000
 47K  H15  C2   H10  108.01  3.000
 47K  H14  C2   H10  107.66  3.000
 47K  H15  C2   C11  111.49  3.000
 47K  H14  C2   C11  110.28  3.000
 47K  H10  C2   C11  111.35  3.000
 47K  H20  C3   H19  106.66  3.000
 47K  H20  C3   C13  109.53  3.000
 47K  H19  C3   C13  109.27  3.000
 47K  H20  C3   N    109.24  3.000
 47K  H19  C3   N    110.84  3.000
 47K  C13  C3   N    111.19  3.000
 47K  H16  C13  H21  106.85  3.000
 47K  H16  C13  C3   109.18  3.000
 47K  H21  C13  C3   109.26  3.000
 47K  H16  C13  C1   110.36  3.000
 47K  H21  C13  C1   109.52  3.000
 47K  C3   C13  C1   111.55  3.000
 47K  H23  C15  H22  107.61  3.000
 47K  H23  C15  H18  107.67  3.000
 47K  H22  C15  H18  107.70  3.000
 47K  H23  C15  C1   111.12  3.000
 47K  H22  C15  C1   111.22  3.000
 47K  H18  C15  C1   111.34  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
 47K  CONST_01  C10  N2   O1   C8      0.00   0.0  0
 47K  CONST_02  N2   C10  C9   C8      0.00   0.0  0
 47K  CONST_03  C9   C8   O1   N2      0.00   0.0  0
 47K  CONST_04  O1   N2   C10  C9      0.00   0.0  0
 47K  CONST_05  O1   C8   C9   C10     0.00   0.0  0
 47K  CONST_06  N2   O1   C8   N1    180.00   0.0  0
 47K  CONST_07  C10  C9   C8   N1    180.00   0.0  0
 47K  CONST_08  C11  C10  C9   C8    180.00   0.0  0
 47K  CONST_09  O1   N2   C10  C11   180.00   0.0  0
 47K  CONST_10  H8   C9   C10  N2    180.00   0.0  0
 47K  CONST_13  H7   N1   C8   C9      0.00   0.0  0
 47K  CONST_14  C8   N1   C7   C6    180.00   0.0  0
 47K  CONST_15  O    C7   N1   C8      0.00   0.0  0
 47K  Var_01    C13  C3   N    C4    -58.83  30.0  1
 47K  Var_02    C3   N    C4   C5     59.21  30.0  1
 47K  Var_03    C1   C5   C4   N     -56.99  30.0  1
 47K  Var_04    C1   C13  C3   N      56.18  30.0  1
 47K  Var_05    C7   C6   N    C4    156.55  30.0  3
 47K  Var_06    C12  C11  C10  N2   -116.14  30.0  2
 47K  Var_07    N    C6   C7   N1    168.91  30.0  3
 47K  Var_08    H11  C12  C11  C10    59.70  30.0  3
 47K  Var_09    H10  C2   C11  C10    63.65  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
 47K  chir_01  C1  C5  C13  C15  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
 47K  plan-1  N1   0.020
 47K  plan-1  C8   0.020
 47K  plan-1  N2   0.020
 47K  plan-1  C9   0.020
 47K  plan-1  C10  0.020
 47K  plan-1  C11  0.020
 47K  plan-1  O1   0.020
 47K  plan-1  H8   0.020
 47K  plan-2  C6   0.020
 47K  plan-2  N1   0.020
 47K  plan-2  C7   0.020
 47K  plan-2  C8   0.020
 47K  plan-2  O    0.020
 47K  plan-2  H7   0.020

