# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:53:02 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CC[C@H](CC1)NC(=O)Cn2ccnc2
#
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
 483  483  2-(1H-imidazol-1-yl)-N-(trans-4-methylcyclohexyl)acetamide  ligand  35  16  .  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_483
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
 483  C4   C  CH1   0  -0.049   1.5595   0.2999   0.0948
 483  C5   C  CH2   0  -0.447   2.6073   1.4005  -0.0235
 483  C6   C  CH2   0  -0.419   3.9555   0.9295   0.5106
 483  N1   N  NR5   0  -0.383  -3.3187   0.3695  -0.3145
 483  C8   C  CH2   0  -0.451  -2.0933   1.0419  -0.6349
 483  N2   N  N     0  -0.456  -5.1185  -0.2039   0.8176
 483  C9   C  CR15  0  -0.101  -3.7773  -0.7871  -0.8794
 483  C10  C  CR15  0  -0.218  -4.8957  -1.1202  -0.1727
 483  C11  C  CR15  0   0.100  -4.1491   0.6661   0.7074
 483  O    O  O     0  -0.482  -1.0548  -0.3857   0.9929
 483  N    N  NH1   0  -0.642   0.2855   0.7650  -0.4248
 483  C3   C  CH2   0  -0.427   2.0256  -0.9738  -0.6092
 483  C2   C  CH2   0  -0.419   3.3783  -1.4322  -0.0776
 483  C1   C  CH1   0  -0.229   4.4410  -0.3409  -0.1861
 483  C    C  CH3   0  -0.654   5.7807  -0.8075   0.3663
 483  H1   H  HCH1  0   0.238   1.4142   0.0795   1.1558
 483  H2   H  HCH2  0   0.219   2.7122   1.6913  -1.0758
 483  H3   H  HCH2  0   0.241   2.2730   2.2901   0.5166
 483  H4   H  HCH2  0   0.231   4.6947   1.7275   0.4001
 483  H5   H  HCH2  0   0.210   3.8706   0.7366   1.5866
 483  H6   H  HCH2  0   0.299  -1.9565   1.0563  -1.7165
 483  H7   H  HCH2  0   0.313  -2.1634   2.0817  -0.3100
 483  H8   H  HCR5  0   0.290  -3.2877  -1.2513  -1.7198
 483  H9   H  HCR5  0   0.251  -5.5499  -1.9643  -0.3277
 483  H10  H  HCR5  0   0.280  -4.0050   1.5377   1.3288
 483  H11  H  HNH1  0   0.400   0.3057   1.3744  -1.2286
 483  H12  H  HCH2  0   0.237   1.2766  -1.7586  -0.4800
 483  H13  H  HCH2  0   0.214   2.0979  -0.7770  -1.6845
 483  H14  H  HCH2  0   0.209   3.2786  -1.7309   0.9733
 483  H15  H  HCH2  0   0.229   3.7042  -2.3261  -0.6173
 483  H16  H  HCH1  0   0.210   4.5752  -0.1073  -1.2503
 483  H17  H  HCH3  0   0.213   5.7002  -1.0720   1.4236
 483  H18  H  HCH3  0   0.225   6.1422  -1.6876  -0.1686
 483  H19  H  HCH3  0   0.225   6.5420  -0.0305   0.2769
 483  C7   C  C     0   0.542  -0.9017   0.3842   0.0601

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
 483  C    C1   single    1.522  0.020  1.522
 483  C1   C6   single    1.528  0.020  1.528
 483  C1   C2   single    1.527  0.020  1.527
 483  C6   C5   single    1.525  0.020  1.525
 483  C5   C4   single    1.524  0.020  1.524
 483  C2   C3   single    1.524  0.020  1.524
 483  C3   C4   single    1.528  0.020  1.528
 483  C4   N    single    1.452  0.020  1.452
 483  N    C7   single    1.338  0.020  1.338
 483  C7   C8   single    1.528  0.020  1.528
 483  C7   O    double    1.219  0.020  1.219
 483  C8   N1   single    1.434  0.020  1.434
 483  N1   C11  aromatic  1.350  0.020  1.350
 483  N1   C9   aromatic  1.366  0.020  1.366
 483  C11  N2   aromatic  1.307  0.020  1.307
 483  C9   C10  aromatic  1.364  0.020  1.364
 483  N2   C10  aromatic  1.367  0.020  1.367
 483  C4   H1   single    0.970  0.020  1.090
 483  C5   H2   single    0.970  0.020  1.090
 483  C5   H3   single    0.970  0.020  1.090
 483  C6   H4   single    0.970  0.020  1.090
 483  C6   H5   single    0.970  0.020  1.090
 483  C8   H6   single    0.970  0.020  1.090
 483  C8   H7   single    0.970  0.020  1.090
 483  C9   H8   single    0.930  0.020  1.080
 483  C10  H9   single    0.930  0.020  1.080
 483  C11  H10  single    0.930  0.020  1.080
 483  N    H11  single    0.860  0.020  1.020
 483  C3   H12  single    0.970  0.020  1.090
 483  C3   H13  single    0.970  0.020  1.090
 483  C2   H14  single    0.970  0.020  1.090
 483  C2   H15  single    0.970  0.020  1.090
 483  C1   H16  single    0.970  0.020  1.090
 483  C    H17  single    0.970  0.020  1.090
 483  C    H18  single    0.970  0.020  1.090
 483  C    H19  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
 483  H1   C4   C3   108.64  3.000
 483  H1   C4   N    107.17  3.000
 483  C3   C4   N    111.69  3.000
 483  H1   C4   C5   108.19  3.000
 483  N    C4   C5   110.12  3.000
 483  C3   C4   C5   110.88  3.000
 483  H3   C5   H2   106.71  3.000
 483  H3   C5   C6   110.41  3.000
 483  H2   C5   C6   109.47  3.000
 483  H3   C5   C4   109.82  3.000
 483  H2   C5   C4   109.37  3.000
 483  C6   C5   C4   110.96  3.000
 483  H5   C6   H4   106.25  3.000
 483  H5   C6   C1   109.01  3.000
 483  H4   C6   C1   110.24  3.000
 483  H5   C6   C5   109.24  3.000
 483  H4   C6   C5   109.69  3.000
 483  C1   C6   C5   112.21  3.000
 483  C11  N1   C9   107.01  3.000
 483  C9   N1   C8   126.25  3.000
 483  C11  N1   C8   126.29  3.000
 483  H7   C8   H6   106.90  3.000
 483  H7   C8   C7   108.94  3.000
 483  H6   C8   C7   111.04  3.000
 483  H7   C8   N1   108.98  3.000
 483  H6   C8   N1   109.58  3.000
 483  C7   C8   N1   111.28  3.000
 483  C11  N2   C10  105.31  3.000
 483  H8   C9   C10  132.16  3.000
 483  H8   C9   N1   122.31  3.000
 483  C10  C9   N1   105.52  3.000
 483  H9   C10  C9   127.85  3.000
 483  H9   C10  N2   121.97  3.000
 483  C9   C10  N2   110.19  3.000
 483  H10  C11  N2   125.98  3.000
 483  H10  C11  N1   122.06  3.000
 483  N2   C11  N1   111.95  3.000
 483  H11  N    C7   118.59  3.000
 483  H11  N    C4   117.45  3.000
 483  C7   N    C4   123.89  3.000
 483  H13  C3   H12  106.88  3.000
 483  H13  C3   C2   109.75  3.000
 483  H12  C3   C2   110.56  3.000
 483  H13  C3   C4   108.82  3.000
 483  H12  C3   C4   109.58  3.000
 483  C2   C3   C4   111.14  3.000
 483  H15  C2   H14  106.09  3.000
 483  H15  C2   C1   109.97  3.000
 483  H14  C2   C1   109.02  3.000
 483  H15  C2   C3   109.76  3.000
 483  H14  C2   C3   109.60  3.000
 483  C1   C2   C3   112.21  3.000
 483  H16  C1   C    108.03  3.000
 483  H16  C1   C2   107.82  3.000
 483  C    C1   C2   111.57  3.000
 483  H16  C1   C6   107.69  3.000
 483  C2   C1   C6   109.91  3.000
 483  C    C1   C6   111.65  3.000
 483  H19  C    H18  107.63  3.000
 483  H19  C    H17  107.63  3.000
 483  H18  C    H17  107.66  3.000
 483  H19  C    C1   111.46  3.000
 483  H18  C    C1   111.15  3.000
 483  H17  C    C1   111.13  3.000
 483  N    C7   O    124.65  3.000
 483  O    C7   C8   121.46  3.000
 483  N    C7   C8   113.86  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
 483  CONST_01  C10  N2   C11  N1     0.00   0.0  0
 483  CONST_02  N2   C10  C9   N1     0.00   0.0  0
 483  CONST_03  C9   N1   C11  N2     0.00   0.0  0
 483  CONST_04  C11  N2   C10  C9     0.00   0.0  0
 483  CONST_05  C11  N1   C9   C10    0.00   0.0  0
 483  CONST_06  N2   C11  N1   C8   180.00   0.0  0
 483  CONST_07  C10  C9   N1   C8   180.00   0.0  0
 483  CONST_08  H9   C10  C9   N1   180.00   0.0  0
 483  CONST_09  H8   C9   C10  N2   180.00   0.0  0
 483  CONST_10  H10  C11  N1   C9   180.00   0.0  0
 483  CONST_11  C8   C7   N    C4   180.00   0.0  0
 483  CONST_12  O    C7   N    C4     0.00   0.0  0
 483  CONST_13  H11  N    C7   C8     0.00   0.0  0
 483  Var_01    C1   C6   C5   C4    56.14  30.0  1
 483  Var_02    C1   C2   C3   C4   -55.67  30.0  1
 483  Var_03    C11  N1   C8   C7    91.15  30.0  2
 483  Var_04    N    C7   C8   N1   165.77  30.0  2

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
 483  chir_01  C4  C5  C3  N   positiv
 483  chir_02  C1  C   C6  C2  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
 483  plan-1  N1   0.020
 483  plan-1  C8   0.020
 483  plan-1  N2   0.020
 483  plan-1  C9   0.020
 483  plan-1  C10  0.020
 483  plan-1  C11  0.020
 483  plan-1  H8   0.020
 483  plan-1  H9   0.020
 483  plan-1  H10  0.020
 483  plan-2  C4   0.020
 483  plan-2  C8   0.020
 483  plan-2  O    0.020
 483  plan-2  N    0.020
 483  plan-2  H11  0.020
 483  plan-2  C7   0.020

