# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 00:11:17 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1CCN(CC1)C(=O)NC(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
 K0V  K0V  'methyl 1-(tert-butylcarbamoyl)piperidine-4-carboxylate'  ligand  39  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K0V
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
 K0V  N1   N  NH1   0  -0.701  -2.5516  -0.4604   0.1499
 K0V  C4   C  CH2   0  -0.313   0.1638  -0.8048   0.8227
 K0V  C5   C  CH2   0  -0.296   0.3870   1.6172   0.7318
 K0V  C6   C  CH2   0  -0.418   1.7295   1.5120   0.0249
 K0V  C7   C  C     0   0.744  -1.7490   0.6347   0.0729
 K0V  C8   C  CT    0   0.105  -3.9675  -0.4998  -0.2311
 K0V  C10  C  CH3   0  -0.645  -4.1478  -0.1679  -1.7119
 K0V  N    N  NT    0  -0.498  -0.4486   0.4605   0.4709
 K0V  C    C  CH3   0  -0.425   5.7206  -1.2508  -0.3653
 K0V  O    O  O2    0  -0.455   4.4490  -0.9636   0.2163
 K0V  C1   C  C     0   0.621   3.7629   0.0600  -0.2752
 K0V  C11  C  CH3   0  -0.678  -4.4148  -1.9427   0.0063
 K0V  C2   C  CH1   0  -0.403   2.4343   0.2219   0.4221
 K0V  C3   C  CH2   0  -0.421   1.5178  -0.9743   0.1422
 K0V  C9   C  CH3   0  -0.640  -4.8164   0.4325   0.6365
 K0V  O1   O  O     0  -0.447   4.1669   0.7577  -1.1721
 K0V  O2   O  O     0  -0.547  -2.1465   1.7180  -0.3491
 K0V  H1   H  HNH1  0   0.396  -2.2767  -1.1944   0.7806
 K0V  H2   H  HCH2  0   0.234   0.2881  -0.8801   1.9102
 K0V  H3   H  HCH2  0   0.254  -0.4624  -1.6369   0.5109
 K0V  H4   H  HCH2  0   0.225   0.5532   1.7073   1.8132
 K0V  H5   H  HCH2  0   0.264  -0.1323   2.5150   0.4109
 K0V  H6   H  HCH2  0   0.232   1.5745   1.5421  -1.0563
 K0V  H7   H  HCH2  0   0.246   2.3352   2.3800   0.2923
 K0V  H8   H  HCH3  0   0.224  -3.5294  -0.8180  -2.3328
 K0V  H9   H  HCH3  0   0.222  -5.1891  -0.3197  -2.0006
 K0V  H10  H  HCH3  0   0.239  -3.8876   0.8650  -1.9299
 K0V  H11  H  HCH3  0   0.239   6.4087  -0.4135  -0.2522
 K0V  H12  H  HCH3  0   0.251   6.1083  -2.1094   0.1748
 K0V  H13  H  HCH3  0   0.239   5.6291  -1.5004  -1.4221
 K0V  H14  H  HCH3  0   0.233  -4.3049  -2.2269   1.0558
 K0V  H15  H  HCH3  0   0.239  -5.4654  -2.0608  -0.2578
 K0V  H16  H  HCH3  0   0.236  -3.8347  -2.6426  -0.5977
 K0V  H17  H  HCH1  0   0.271   2.6345   0.2453   1.5010
 K0V  H18  H  HCH2  0   0.256   1.9651  -1.9027   0.4996
 K0V  H19  H  HCH2  0   0.239   1.3648  -1.0775  -0.9359
 K0V  H20  H  HCH3  0   0.237  -4.5632   1.4775   0.4699
 K0V  H21  H  HCH3  0   0.220  -5.8753   0.3021   0.4059
 K0V  H22  H  HCH3  0   0.222  -4.6757   0.2094   1.6958

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
 K0V  O1   C1   double  1.206  0.020  1.206
 K0V  C1   O    single  1.327  0.020  1.327
 K0V  C1   C2   single  1.509  0.020  1.509
 K0V  C6   C5   single  1.521  0.020  1.521
 K0V  C6   C2   single  1.523  0.020  1.523
 K0V  C    O    single  1.427  0.020  1.427
 K0V  C5   N    single  1.451  0.020  1.451
 K0V  C2   C3   single  1.533  0.020  1.533
 K0V  C11  C8   single  1.529  0.020  1.529
 K0V  N1   C8   single  1.467  0.020  1.467
 K0V  N1   C7   single  1.360  0.020  1.360
 K0V  N    C7   single  1.371  0.020  1.371
 K0V  N    C4   single  1.449  0.020  1.449
 K0V  C3   C4   single  1.525  0.020  1.525
 K0V  C8   C10  single  1.528  0.020  1.528
 K0V  C8   C9   single  1.531  0.020  1.531
 K0V  C7   O2   double  1.229  0.020  1.229
 K0V  N1   H1   single  0.890  0.020  1.040
 K0V  C4   H2   single  0.970  0.020  1.090
 K0V  C4   H3   single  0.970  0.020  1.090
 K0V  C5   H4   single  0.970  0.020  1.090
 K0V  C5   H5   single  0.970  0.020  1.090
 K0V  C6   H6   single  0.970  0.020  1.090
 K0V  C6   H7   single  0.970  0.020  1.090
 K0V  C10  H8   single  0.970  0.020  1.090
 K0V  C10  H9   single  0.970  0.020  1.090
 K0V  C10  H10  single  0.970  0.020  1.090
 K0V  C    H11  single  0.970  0.020  1.090
 K0V  C    H12  single  0.970  0.020  1.090
 K0V  C    H13  single  0.970  0.020  1.090
 K0V  C11  H14  single  0.970  0.020  1.090
 K0V  C11  H15  single  0.970  0.020  1.090
 K0V  C11  H16  single  0.970  0.020  1.090
 K0V  C2   H17  single  0.970  0.020  1.090
 K0V  C3   H18  single  0.970  0.020  1.090
 K0V  C3   H19  single  0.970  0.020  1.090
 K0V  C9   H20  single  0.970  0.020  1.090
 K0V  C9   H21  single  0.970  0.020  1.090
 K0V  C9   H22  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
 K0V  H1   N1   C8   114.02  3.000
 K0V  H1   N1   C7   117.50  3.000
 K0V  C8   N1   C7   125.21  3.000
 K0V  H3   C4   H2   107.28  3.000
 K0V  H3   C4   C3   107.36  3.000
 K0V  H2   C4   C3   109.52  3.000
 K0V  H3   C4   N    110.81  3.000
 K0V  H2   C4   N    110.40  3.000
 K0V  C3   C4   N    111.34  3.000
 K0V  H5   C5   H4   107.20  3.000
 K0V  H5   C5   N    109.31  3.000
 K0V  H4   C5   N    109.26  3.000
 K0V  H5   C5   C6   110.00  3.000
 K0V  H4   C5   C6   109.26  3.000
 K0V  N    C5   C6   111.69  3.000
 K0V  H7   C6   H6   107.40  3.000
 K0V  H7   C6   C2   110.67  3.000
 K0V  H6   C6   C2   110.31  3.000
 K0V  H7   C6   C5   108.72  3.000
 K0V  H6   C6   C5   109.44  3.000
 K0V  C2   C6   C5   110.24  3.000
 K0V  O2   C7   N    121.24  3.000
 K0V  O2   C7   N1   122.58  3.000
 K0V  N    C7   N1   116.17  3.000
 K0V  C9   C8   C11  108.94  3.000
 K0V  C9   C8   C10  110.58  3.000
 K0V  C11  C8   C10  108.72  3.000
 K0V  C9   C8   N1   111.83  3.000
 K0V  C10  C8   N1   111.09  3.000
 K0V  C11  C8   N1   105.51  3.000
 K0V  H10  C10  H9   107.91  3.000
 K0V  H10  C10  H8   108.44  3.000
 K0V  H9   C10  H8   107.90  3.000
 K0V  H10  C10  C8   111.87  3.000
 K0V  H9   C10  C8   109.80  3.000
 K0V  H8   C10  C8   110.80  3.000
 K0V  C7   N    C5   119.82  3.000
 K0V  C7   N    C4   125.61  3.000
 K0V  C5   N    C4   114.15  3.000
 K0V  H13  C    H12  109.34  3.000
 K0V  H13  C    H11  109.25  3.000
 K0V  H12  C    H11  109.30  3.000
 K0V  H13  C    O    111.49  3.000
 K0V  H12  C    O    105.93  3.000
 K0V  H11  C    O    111.45  3.000
 K0V  C1   O    C    117.71  3.000
 K0V  O1   C1   C2   125.21  3.000
 K0V  C2   C1   O    111.52  3.000
 K0V  O1   C1   O    123.27  3.000
 K0V  H16  C11  H15  107.99  3.000
 K0V  H16  C11  H14  108.14  3.000
 K0V  H15  C11  H14  107.55  3.000
 K0V  H16  C11  C8   111.33  3.000
 K0V  H15  C11  C8   110.28  3.000
 K0V  H14  C11  C8   111.41  3.000
 K0V  H17  C2   C3   107.77  3.000
 K0V  H17  C2   C1   107.21  3.000
 K0V  C3   C2   C1   111.00  3.000
 K0V  H17  C2   C6   108.83  3.000
 K0V  C3   C2   C6   109.68  3.000
 K0V  C1   C2   C6   112.20  3.000
 K0V  H19  C3   H18  107.46  3.000
 K0V  H19  C3   C2   109.71  3.000
 K0V  H18  C3   C2   111.06  3.000
 K0V  H19  C3   C4   109.03  3.000
 K0V  H18  C3   C4   108.21  3.000
 K0V  C2   C3   C4   111.27  3.000
 K0V  H22  C9   H21  107.80  3.000
 K0V  H22  C9   H20  108.34  3.000
 K0V  H21  C9   H20  107.94  3.000
 K0V  H22  C9   C8   110.74  3.000
 K0V  H21  C9   C8   110.22  3.000
 K0V  H20  C9   C8   111.67  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
 K0V  CONST_01  O2   C7   N   C4  180.00   0.0  0
 K0V  CONST_03  C5   N    C7  N1  180.00   0.0  0
 K0V  CONST_04  C4   N    C7  N1    0.00   0.0  0
 K0V  CONST_05  N    C7   N1  C8  180.00   0.0  0
 K0V  CONST_07  O2   C7   N1  C8    0.00   0.0  0
 K0V  Var_01    C6   C5   N   C4   56.18  30.0  1
 K0V  Var_02    C3   C4   N   C5  -54.67  30.0  1
 K0V  Var_03    C2   C6   C5  N   -55.81  30.0  1
 K0V  Var_04    C2   C3   C4  N    53.49  30.0  1
 K0V  Var_05    C2   C1   O   C   178.97  30.0  1
 K0V  Var_06    C11  C8   N1  C7  178.80  30.0  3
 K0V  Var_07    H14  C11  C8  N1   60.84  30.0  3
 K0V  Var_08    H8   C10  C8  N1   54.14  30.0  3
 K0V  Var_09    H20  C9   C8  N1   66.22  30.0  3
 K0V  Var_10    H11  C    O   C1   61.13  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
 K0V  chir_01  C2  C1  C6  C3  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
 K0V  plan-1  N1  0.020
 K0V  plan-1  C4  0.020
 K0V  plan-1  C5  0.020
 K0V  plan-1  C7  0.020
 K0V  plan-1  C8  0.020
 K0V  plan-1  N   0.020
 K0V  plan-1  O2  0.020
 K0V  plan-1  H1  0.020
 K0V  plan-2  O   0.020
 K0V  plan-2  C1  0.020
 K0V  plan-2  C2  0.020
 K0V  plan-2  O1  0.020

