# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 05:01:42 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(CN2CCC(O)CC2)cc1
#
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
 O0M  O0M  1-{[4-(propan-2-yl)phenyl]methyl}piperidin-4-ol  ligand  40  17  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_O0M
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
 O0M  C4   C  CR16  0  -0.321   2.1930  -0.3918  -1.0399
 O0M  C5   C  CR16  0  -0.266   0.8951  -0.7254  -0.6772
 O0M  C6   C  CR6   0   0.062   0.4789  -0.6244   0.6466
 O0M  C7   C  CH2   0  -0.312  -0.9178  -1.0164   1.0569
 O0M  C8   C  CH2   0  -0.276  -3.2033  -1.2350   0.3699
 O0M  C10  C  CH1   0   0.031  -4.4002   0.6250  -0.8415
 O0M  C13  C  CR16  0  -0.298   1.3998  -0.1807   1.5904
 O0M  N    N  NT    0  -0.419  -1.9258  -0.5937   0.1087
 O0M  C    C  CH3   0  -0.642   4.7794   1.9213  -0.2827
 O0M  C11  C  CH2   0  -0.482  -3.0330   1.2754  -1.0213
 O0M  C12  C  CH2   0  -0.269  -2.0579   0.8528   0.0661
 O0M  C14  C  CR16  0  -0.298   2.6989   0.1458   1.2270
 O0M  C2   C  CH3   0  -0.646   5.5696  -0.4153   0.2242
 O0M  C3   C  CR6   0   0.159   3.1192   0.0499  -0.0979
 O0M  C9   C  CH2   0  -0.459  -4.2233  -0.8791  -0.7019
 O0M  H1   H  HCR6  0   0.241   2.4903  -0.4736  -2.0796
 O0M  H2   H  HCR6  0   0.238   0.1909  -1.0521  -1.4326
 O0M  H3   H  HCH2  0   0.248  -0.9687  -2.1076   1.1328
 O0M  H4   H  HCH2  0   0.206  -1.1175  -0.6333   2.0729
 O0M  H5   H  HCH2  0   0.234  -3.0514  -2.3173   0.3774
 O0M  H6   H  HCH2  0   0.189  -3.5960  -0.9671   1.3653
 O0M  H7   H  HCH1  0   0.211  -5.0145   0.8337  -1.7285
 O0M  H8   H  HCR6  0   0.242   1.0976  -0.0844   2.6272
 O0M  H10  H  HCH3  0   0.228   5.7788   2.1968  -0.6232
 O0M  H11  H  HCH3  0   0.230   4.0597   2.5333  -0.8274
 O0M  H12  H  HCH3  0   0.219   4.7072   2.1839   0.7747
 O0M  H13  H  HOH1  0   0.446  -5.0628   2.0525   0.3005
 O0M  H14  H  HCH1  0   0.237   4.6214   0.2304  -1.5755
 O0M  H15  H  HCH2  0   0.225  -2.6326   0.9837  -1.9964
 O0M  H16  H  HCH2  0   0.236  -3.1253   2.3657  -1.0332
 O0M  H17  H  HCH2  0   0.189  -2.3800   1.2549   1.0423
 O0M  H18  H  HCH2  0   0.239  -1.0797   1.2910  -0.1420
 O0M  H19  H  HCR6  0   0.241   3.3864   0.4896   1.9919
 O0M  H20  H  HCH3  0   0.231   5.4204  -1.4797   0.0391
 O0M  H21  H  HCH3  0   0.229   6.5757  -0.1551  -0.1085
 O0M  H22  H  HCH3  0   0.218   5.5286  -0.2557   1.3034
 O0M  H23  H  HCH2  0   0.226  -3.8907  -1.2789  -1.6634
 O0M  H24  H  HCH2  0   0.236  -5.1799  -1.3556  -0.4731
 O0M  O    O  OH1   0  -0.677  -5.0560   1.0907   0.3247
 O0M  C1   C  CH1   0  -0.325   4.5248   0.4298  -0.5036

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
 O0M  C11  C12  single    1.521  0.020  1.521
 O0M  C11  C10  single    1.525  0.020  1.525
 O0M  C12  N    single    1.453  0.020  1.453
 O0M  O    C10  single    1.417  0.020  1.417
 O0M  C10  C9   single    1.521  0.020  1.521
 O0M  C9   C8   single    1.522  0.020  1.522
 O0M  N    C8   single    1.453  0.020  1.453
 O0M  N    C7   single    1.447  0.020  1.447
 O0M  C7   C6   single    1.508  0.020  1.508
 O0M  C6   C13  aromatic  1.391  0.020  1.391
 O0M  C6   C5   aromatic  1.391  0.020  1.391
 O0M  C13  C14  aromatic  1.388  0.020  1.388
 O0M  C5   C4   aromatic  1.388  0.020  1.388
 O0M  C14  C3   aromatic  1.393  0.020  1.393
 O0M  C4   C3   aromatic  1.393  0.020  1.393
 O0M  C3   C1   single    1.511  0.020  1.511
 O0M  C1   C    single    1.529  0.020  1.529
 O0M  C1   C2   single    1.528  0.020  1.528
 O0M  C4   H1   single    0.930  0.020  1.080
 O0M  C5   H2   single    0.930  0.020  1.080
 O0M  C7   H3   single    0.970  0.020  1.090
 O0M  C7   H4   single    0.970  0.020  1.090
 O0M  C8   H5   single    0.970  0.020  1.090
 O0M  C8   H6   single    0.970  0.020  1.090
 O0M  C10  H7   single    0.970  0.020  1.090
 O0M  C13  H8   single    0.930  0.020  1.080
 O0M  C    H10  single    0.970  0.020  1.090
 O0M  C    H11  single    0.970  0.020  1.090
 O0M  C    H12  single    0.970  0.020  1.090
 O0M  O    H13  single    0.850  0.020  0.980
 O0M  C1   H14  single    0.970  0.020  1.090
 O0M  C11  H15  single    0.970  0.020  1.090
 O0M  C11  H16  single    0.970  0.020  1.090
 O0M  C12  H17  single    0.970  0.020  1.090
 O0M  C12  H18  single    0.970  0.020  1.090
 O0M  C14  H19  single    0.930  0.020  1.080
 O0M  C2   H20  single    0.970  0.020  1.090
 O0M  C2   H21  single    0.970  0.020  1.090
 O0M  C2   H22  single    0.970  0.020  1.090
 O0M  C9   H23  single    0.970  0.020  1.090
 O0M  C9   H24  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
 O0M  H1   C4   C3   119.34  3.000
 O0M  H1   C4   C5   119.26  3.000
 O0M  C3   C4   C5   121.41  3.000
 O0M  H2   C5   C6   119.40  3.000
 O0M  H2   C5   C4   119.87  3.000
 O0M  C6   C5   C4   120.72  3.000
 O0M  C13  C6   C7   120.76  3.000
 O0M  C13  C6   C5   118.07  3.000
 O0M  C7   C6   C5   121.15  3.000
 O0M  H4   C7   H3   105.88  3.000
 O0M  H4   C7   N    112.07  3.000
 O0M  H3   C7   N    107.71  3.000
 O0M  H4   C7   C6   109.14  3.000
 O0M  H3   C7   C6   108.73  3.000
 O0M  N    C7   C6   113.02  3.000
 O0M  H6   C8   H5   106.49  3.000
 O0M  H6   C8   C9   109.89  3.000
 O0M  H5   C8   C9   109.24  3.000
 O0M  H6   C8   N    111.60  3.000
 O0M  H5   C8   N    108.43  3.000
 O0M  C9   C8   N    111.06  3.000
 O0M  H7   C10  C9   109.08  3.000
 O0M  H7   C10  C11  108.97  3.000
 O0M  C9   C10  C11  109.17  3.000
 O0M  H7   C10  O    110.07  3.000
 O0M  C9   C10  O    107.67  3.000
 O0M  C11  C10  O    111.84  3.000
 O0M  H8   C13  C14  119.37  3.000
 O0M  H8   C13  C6   119.50  3.000
 O0M  C14  C13  C6   121.13  3.000
 O0M  C12  N    C8   111.39  3.000
 O0M  C8   N    C7   111.45  3.000
 O0M  C12  N    C7   111.92  3.000
 O0M  H12  C    H11  107.77  3.000
 O0M  H12  C    H10  107.58  3.000
 O0M  H11  C    H10  107.87  3.000
 O0M  H12  C    C1   111.32  3.000
 O0M  H11  C    C1   111.43  3.000
 O0M  H10  C    C1   110.71  3.000
 O0M  H16  C11  H15  106.67  3.000
 O0M  H16  C11  C12  109.80  3.000
 O0M  H15  C11  C12  109.19  3.000
 O0M  H16  C11  C10  110.53  3.000
 O0M  H15  C11  C10  108.64  3.000
 O0M  C12  C11  C10  111.85  3.000
 O0M  H18  C12  H17  106.49  3.000
 O0M  H18  C12  C11  109.07  3.000
 O0M  H17  C12  C11  110.13  3.000
 O0M  H18  C12  N    108.88  3.000
 O0M  H17  C12  N    111.30  3.000
 O0M  C11  C12  N    110.85  3.000
 O0M  H19  C14  C3   120.09  3.000
 O0M  H19  C14  C13  118.90  3.000
 O0M  C3   C14  C13  121.01  3.000
 O0M  H22  C2   H21  107.53  3.000
 O0M  H22  C2   H20  107.78  3.000
 O0M  H21  C2   H20  107.89  3.000
 O0M  H22  C2   C1   111.36  3.000
 O0M  H21  C2   C1   110.69  3.000
 O0M  H20  C2   C1   111.43  3.000
 O0M  C14  C3   C1   121.23  3.000
 O0M  C1   C3   C4   121.10  3.000
 O0M  C14  C3   C4   117.66  3.000
 O0M  H24  C9   H23  106.92  3.000
 O0M  H24  C9   C10  110.40  3.000
 O0M  H23  C9   C10  108.45  3.000
 O0M  H24  C9   C8   109.71  3.000
 O0M  H23  C9   C8   109.27  3.000
 O0M  C10  C9   C8   111.95  3.000
 O0M  H13  O    C10  108.13  3.000
 O0M  H14  C1   C3   107.40  3.000
 O0M  H14  C1   C2   107.77  3.000
 O0M  C3   C1   C2   111.65  3.000
 O0M  H14  C1   C    107.73  3.000
 O0M  C2   C1   C    110.90  3.000
 O0M  C3   C1   C    111.17  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
 O0M  CONST_01  C13  C6   C5   C4      0.00   0.0  0
 O0M  CONST_02  C13  C14  C3   C4      0.00   0.0  0
 O0M  CONST_03  C14  C13  C6   C5      0.00   0.0  0
 O0M  CONST_04  C14  C3   C4   C5      0.00   0.0  0
 O0M  CONST_05  C3   C14  C13  C6      0.00   0.0  0
 O0M  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 O0M  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 O0M  CONST_08  C1   C3   C4   C5    180.00   0.0  0
 O0M  CONST_09  C14  C13  C6   C7    180.00   0.0  0
 O0M  CONST_10  C1   C3   C14  C13   180.00   0.0  0
 O0M  CONST_11  H19  C14  C3   C4    180.00   0.0  0
 O0M  CONST_12  H8   C13  C6   C5    180.00   0.0  0
 O0M  CONST_13  H1   C4   C5   C6    180.00   0.0  0
 O0M  CONST_14  H2   C5   C6   C13   180.00   0.0  0
 O0M  Var_01    C11  C12  N    C8    -59.45  30.0  1
 O0M  Var_02    N    C12  C11  C10    56.48  30.0  1
 O0M  Var_03    N    C8   C9   C10   -55.92  30.0  1
 O0M  Var_04    C9   C8   N    C12    59.16  30.0  1
 O0M  Var_05    N    C7   C6   C5    -40.81  30.0  2
 O0M  Var_06    C12  N    C7   C6    -67.37  30.0  1
 O0M  Var_07    C    C1   C3   C4    114.50  30.0  2
 O0M  Var_08    H10  C    C1   C3   -177.23  30.0  3
 O0M  Var_09    H20  C2   C1   C3     57.74  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
 O0M  chir_01  C10  C11  O  C9  positiv

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
 O0M  plan-1  C4   0.020
 O0M  plan-1  C5   0.020
 O0M  plan-1  C6   0.020
 O0M  plan-1  C7   0.020
 O0M  plan-1  C13  0.020
 O0M  plan-1  C14  0.020
 O0M  plan-1  C3   0.020
 O0M  plan-1  H1   0.020
 O0M  plan-1  H2   0.020
 O0M  plan-1  H8   0.020
 O0M  plan-1  H19  0.020
 O0M  plan-1  C1   0.020

