# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 22:42:44 2022
#   Inital geometry file: a 96 line input string
#   Ligand name: 4-(cyclohexylmethoxy)-2-methoxy-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OCC2CCCCC2)ccc1C(N)=O
#
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
 8AQ  8AQ  "4-(cyclohexylmethoxy)-2-methoxy-benzamide"
  ligand  40  19  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8AQ
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
 8AQ  C4   C  CR6   0   0.433  -13.6331  -15.6090   9.2375
 8AQ  C14  C  CR6   0  -0.201  -16.0550  -15.5466  10.6784
 8AQ  C5   C  CH2   0  -0.165  -11.2516  -15.5967   9.1086
 8AQ  C6   C  CH1   0  -0.275  -10.1762  -15.6366   8.0414
 8AQ  C11  C  CH2   0  -0.413  -10.2426  -14.4366   7.0962
 8AQ  C7   C  CH2   0  -0.423   -8.8045  -15.7100   8.7144
 8AQ  C8   C  CH2   0  -0.430   -7.6754  -15.7434   7.6905
 8AQ  C9   C  CH2   0  -0.427   -7.7472  -14.5516   6.7423
 8AQ  C10  C  CH2   0  -0.432   -9.1133  -14.4676   6.0710
 8AQ  C12  C  CR16  0  -0.366  -14.8523  -15.6984   8.5629
 8AQ  C13  C  CR16  0  -0.251  -16.0223  -15.6709   9.2866
 8AQ  N1   N  NH2   0  -0.832  -17.5101  -15.3045  12.6265
 8AQ  C3   C  CR16  0  -0.540  -13.6199  -15.4861  10.6237
 8AQ  C1   C  CH3   0  -0.439  -13.6061  -15.2010  13.3898
 8AQ  C2   C  CR6   0   0.461  -14.8166  -15.4516  11.3391
 8AQ  O2   O  O2    0  -0.469  -12.5281  -15.6510   8.4857
 8AQ  C15  C  C     0   0.506  -17.4128  -15.5347  11.3087
 8AQ  O3   O  O     0  -0.489  -18.4113  -15.7235  10.6204
 8AQ  H1   H  HCH2  0   0.234  -11.1350  -16.4452   9.7931
 8AQ  H2   H  HCH2  0   0.221  -11.1562  -14.6766   9.6986
 8AQ  H3   H  HCH1  0   0.225  -10.3099  -16.5524   7.4510
 8AQ  H4   H  HCH2  0   0.206  -10.1732  -13.5159   7.6885
 8AQ  H5   H  HCH2  0   0.231  -11.2057  -14.4048   6.5826
 8AQ  H6   H  HCH2  0   0.230   -8.7514  -16.5918   9.3592
 8AQ  H7   H  HCH2  0   0.212   -8.6765  -14.8376   9.3663
 8AQ  H8   H  HCH2  0   0.210   -7.7393  -16.6714   7.1122
 8AQ  H9   H  HCH2  0   0.227   -6.7107  -15.7644   8.2030
 8AQ  H10  H  HCH2  0   0.225   -6.9574  -14.6195   5.9904
 8AQ  H11  H  HCH2  0   0.208   -7.5631  -13.6302   7.3055
 8AQ  H12  H  HCH2  0   0.226   -9.1690  -13.5839   5.4310
 8AQ  H13  H  HCH2  0   0.209   -9.2474  -15.3344   5.4145
 8AQ  H14  H  HCR6  0   0.259  -14.8697  -15.7909   7.4848
 8AQ  H15  H  HCR6  0   0.262  -16.9622  -15.7470   8.7576
 8AQ  H16  H  HNH2  0   0.393  -18.4230  -15.2973  13.0502
 8AQ  H17  H  HNH2  0   0.414  -16.7064  -15.1562  13.2103
 8AQ  H18  H  HCR6  0   0.311  -12.6806  -15.4197  11.1518
 8AQ  H19  H  HCH3  0   0.268  -13.8789  -15.1036  14.4370
 8AQ  H20  H  HCH3  0   0.238  -12.9696  -16.0803  13.2707
 8AQ  H21  H  HCH3  0   0.237  -13.0530  -14.3111  13.0827
 8AQ  O1   O  O2    0  -0.494  -14.8235  -15.3330  12.6773

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
 8AQ  C10  C9   single    1.524  0.020  1.524
 8AQ  C10  C11  single    1.526  0.020  1.526
 8AQ  C9   C8   single    1.525  0.020  1.525
 8AQ  C11  C6   single    1.529  0.020  1.529
 8AQ  C8   C7   single    1.525  0.020  1.525
 8AQ  C6   C7   single    1.530  0.020  1.530
 8AQ  C6   C5   single    1.516  0.020  1.516
 8AQ  C12  C13  aromatic  1.376  0.020  1.376
 8AQ  C12  C4   aromatic  1.396  0.020  1.396
 8AQ  O2   C4   single    1.337  0.020  1.337
 8AQ  O2   C5   single    1.421  0.020  1.421
 8AQ  C13  C14  aromatic  1.398  0.020  1.398
 8AQ  C4   C3   aromatic  1.392  0.020  1.392
 8AQ  O3   C15  double    1.227  0.020  1.227
 8AQ  C14  C15  single    1.497  0.020  1.497
 8AQ  C14  C2   aromatic  1.407  0.020  1.407
 8AQ  C3   C2   aromatic  1.395  0.020  1.395
 8AQ  C15  N1   single    1.341  0.020  1.341
 8AQ  C2   O1   single    1.343  0.020  1.343
 8AQ  O1   C1   single    1.417  0.020  1.417
 8AQ  C5   H1   single    0.970  0.020  1.090
 8AQ  C5   H2   single    0.970  0.020  1.090
 8AQ  C6   H3   single    0.970  0.020  1.090
 8AQ  C11  H4   single    0.970  0.020  1.090
 8AQ  C11  H5   single    0.970  0.020  1.090
 8AQ  C7   H6   single    0.970  0.020  1.090
 8AQ  C7   H7   single    0.970  0.020  1.090
 8AQ  C8   H8   single    0.970  0.020  1.090
 8AQ  C8   H9   single    0.970  0.020  1.090
 8AQ  C9   H10  single    0.970  0.020  1.090
 8AQ  C9   H11  single    0.970  0.020  1.090
 8AQ  C10  H12  single    0.970  0.020  1.090
 8AQ  C10  H13  single    0.970  0.020  1.090
 8AQ  C12  H14  single    0.930  0.020  1.080
 8AQ  C13  H15  single    0.930  0.020  1.080
 8AQ  N1   H16  single    0.860  0.020  1.020
 8AQ  N1   H17  single    0.860  0.020  1.020
 8AQ  C3   H18  single    0.930  0.020  1.080
 8AQ  C1   H19  single    0.970  0.020  1.090
 8AQ  C1   H20  single    0.970  0.020  1.090
 8AQ  C1   H21  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
 8AQ  O2   C4   C3   123.71  3.000
 8AQ  C3   C4   C12  119.69  3.000
 8AQ  O2   C4   C12  116.61  3.000
 8AQ  C15  C14  C2   126.88  3.000
 8AQ  C2   C14  C13  116.94  3.000
 8AQ  C15  C14  C13  116.18  3.000
 8AQ  H2   C5   H1   107.70  3.000
 8AQ  H2   C5   O2   110.23  3.000
 8AQ  H1   C5   O2   109.84  3.000
 8AQ  H2   C5   C6   109.82  3.000
 8AQ  H1   C5   C6   110.11  3.000
 8AQ  O2   C5   C6   109.13  3.000
 8AQ  H3   C6   C7   107.80  3.000
 8AQ  H3   C6   C11  108.48  3.000
 8AQ  C7   C6   C11  110.40  3.000
 8AQ  H3   C6   C5   108.32  3.000
 8AQ  C7   C6   C5   109.13  3.000
 8AQ  C11  C6   C5   112.57  3.000
 8AQ  H5   C11  H4   106.58  3.000
 8AQ  H5   C11  C10  109.72  3.000
 8AQ  H4   C11  C10  109.45  3.000
 8AQ  H5   C11  C6   110.61  3.000
 8AQ  H4   C11  C6   108.80  3.000
 8AQ  C10  C11  C6   111.55  3.000
 8AQ  H7   C7   H6   106.57  3.000
 8AQ  H7   C7   C8   109.28  3.000
 8AQ  H6   C7   C8   110.02  3.000
 8AQ  H7   C7   C6   109.15  3.000
 8AQ  H6   C7   C6   109.97  3.000
 8AQ  C8   C7   C6   111.70  3.000
 8AQ  H9   C8   H8   106.43  3.000
 8AQ  H9   C8   C9   110.38  3.000
 8AQ  H8   C8   C9   109.34  3.000
 8AQ  H9   C8   C7   109.84  3.000
 8AQ  H8   C8   C7   109.27  3.000
 8AQ  C9   C8   C7   111.45  3.000
 8AQ  H11  C9   H10  106.53  3.000
 8AQ  H11  C9   C10  109.31  3.000
 8AQ  H10  C9   C10  110.37  3.000
 8AQ  H11  C9   C8   109.26  3.000
 8AQ  H10  C9   C8   110.20  3.000
 8AQ  C10  C9   C8   111.05  3.000
 8AQ  H13  C10  H12  106.42  3.000
 8AQ  H13  C10  C9   109.27  3.000
 8AQ  H12  C10  C9   110.38  3.000
 8AQ  H13  C10  C11  109.16  3.000
 8AQ  H12  C10  C11  109.84  3.000
 8AQ  C9   C10  C11  111.62  3.000
 8AQ  H14  C12  C13  120.80  3.000
 8AQ  H14  C12  C4   120.06  3.000
 8AQ  C13  C12  C4   119.14  3.000
 8AQ  H15  C13  C12  118.71  3.000
 8AQ  H15  C13  C14  118.23  3.000
 8AQ  C12  C13  C14  123.05  3.000
 8AQ  H17  N1   H16  118.69  3.000
 8AQ  H17  N1   C15  122.57  3.000
 8AQ  H16  N1   C15  118.73  3.000
 8AQ  H18  C3   C2   119.61  3.000
 8AQ  H18  C3   C4   120.06  3.000
 8AQ  C2   C3   C4   120.33  3.000
 8AQ  H21  C1   H20  109.29  3.000
 8AQ  H21  C1   H19  108.98  3.000
 8AQ  H20  C1   H19  108.88  3.000
 8AQ  H21  C1   O1   111.70  3.000
 8AQ  H20  C1   O1   111.78  3.000
 8AQ  H19  C1   O1   106.10  3.000
 8AQ  O1   C2   C3   121.16  3.000
 8AQ  O1   C2   C14  117.99  3.000
 8AQ  C3   C2   C14  120.85  3.000
 8AQ  C5   O2   C4   119.64  3.000
 8AQ  O3   C15  N1   121.22  3.000
 8AQ  N1   C15  C14  118.74  3.000
 8AQ  O3   C15  C14  120.04  3.000
 8AQ  C2   O1   C1   120.32  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
 8AQ  CONST_01  C14  C13  C12  C4      0.00   0.0  0
 8AQ  CONST_02  C14  C2   C3   C4      0.00   0.0  0
 8AQ  CONST_03  C2   C14  C13  C12     0.00   0.0  0
 8AQ  CONST_04  C2   C3   C4   C12     0.00   0.0  0
 8AQ  CONST_05  C3   C4   C12  C13     0.00   0.0  0
 8AQ  CONST_06  C3   C2   C14  C13     0.00   0.0  0
 8AQ  CONST_07  O1   C2   C3   C4    180.00   0.0  0
 8AQ  CONST_08  C15  C14  C13  C12   180.00   0.0  0
 8AQ  CONST_09  O2   C4   C12  C13   180.00   0.0  0
 8AQ  CONST_10  O1   C2   C14  C13   180.00   0.0  0
 8AQ  CONST_11  C15  C14  C2   C3    180.00   0.0  0
 8AQ  CONST_12  O2   C4   C3   C2    180.00   0.0  0
 8AQ  CONST_13  H15  C13  C12  C4    180.00   0.0  0
 8AQ  CONST_14  H14  C12  C13  C14   180.00   0.0  0
 8AQ  CONST_15  H18  C3   C2   C14   180.00   0.0  0
 8AQ  CONST_16  H18  C3   C4   C12   180.00   0.0  0
 8AQ  CONST_17  H14  C12  C4   C3    180.00   0.0  0
 8AQ  CONST_18  H15  C13  C14  C2    180.00   0.0  0
 8AQ  CONST_19  H16  N1   C15  C14   180.00   0.0  0
 8AQ  CONST_20  H17  N1   C15  C14     0.00   0.0  0
 8AQ  CONST_21  H16  N1   C15  O3      0.00   0.0  0
 8AQ  CONST_22  H17  N1   C15  O3    180.00   0.0  0
 8AQ  Var_01    C9   C10  C11  C6    -55.50  30.0  1
 8AQ  Var_02    C9   C8   C7   C6     55.60  30.0  1
 8AQ  Var_03    C8   C9   C10  C11    54.85  30.0  1
 8AQ  Var_04    C10  C9   C8   C7    -54.83  30.0  1
 8AQ  Var_05    H12  C10  C11  C6   -178.27  30.0  1
 8AQ  Var_06    H13  C10  C11  C6     65.40  30.0  1
 8AQ  Var_07    H8   C8   C7   C6    -65.34  30.0  1
 8AQ  Var_08    H9   C8   C7   C6    178.26  30.0  1
 8AQ  Var_09    H10  C9   C10  C11   177.37  30.0  1
 8AQ  Var_10    H11  C9   C10  C11   -65.77  30.0  1
 8AQ  Var_11    H10  C9   C8   C7   -177.45  30.0  1
 8AQ  Var_12    H11  C9   C8   C7     65.83  30.0  1
 8AQ  Var_13    H12  C10  C9   C8    177.31  30.0  1
 8AQ  Var_14    H13  C10  C9   C8    -65.98  30.0  1
 8AQ  Var_15    H4   C11  C10  C9     64.96  30.0  1
 8AQ  Var_16    H5   C11  C10  C9   -178.43  30.0  1
 8AQ  Var_17    H6   C7   C8   C9    178.03  30.0  1
 8AQ  Var_18    H7   C7   C8   C9    -65.28  30.0  1
 8AQ  Var_19    H8   C8   C9   C10    66.08  30.0  1
 8AQ  Var_20    H9   C8   C9   C10  -177.17  30.0  1
 8AQ  Var_21    C6   C5   O2   C4   -179.04  30.0  3
 8AQ  Var_22    C1   O1   C2   C14  -178.46  30.0  2
 8AQ  Var_23    C12  C4   O2   C5   -178.53  30.0  2
 8AQ  Var_24    C3   C4   O2   C5      1.34  30.0  2
 8AQ  Var_25    O3   C15  C14  C13     5.04  30.0  2
 8AQ  Var_26    N1   C15  C14  C13  -174.43  30.0  2
 8AQ  Var_27    C2   C14  C15  N1      5.85  30.0  2
 8AQ  Var_28    C1   O1   C2   C3      1.84  30.0  2
 8AQ  Var_29    O3   C15  C14  C2   -174.68  30.0  2
 8AQ  Var_30    H1   C5   O2   C4     60.17  30.0  3
 8AQ  Var_31    H2   C5   O2   C4    -58.36  30.0  3
 8AQ  Var_32    H19  C1   O1   C2    178.93  30.0  3
 8AQ  Var_33    H20  C1   O1   C2    -62.51  30.0  3
 8AQ  Var_34    H21  C1   O1   C2     60.29  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
 8AQ  chir_01  C6  C11  C7  C5  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
 8AQ  plan-1  C4   0.020
 8AQ  plan-1  C14  0.020
 8AQ  plan-1  C12  0.020
 8AQ  plan-1  C13  0.020
 8AQ  plan-1  C3   0.020
 8AQ  plan-1  C2   0.020
 8AQ  plan-1  O2   0.020
 8AQ  plan-1  C15  0.020
 8AQ  plan-1  H14  0.020
 8AQ  plan-1  H15  0.020
 8AQ  plan-1  H18  0.020
 8AQ  plan-1  O1   0.020
 8AQ  plan-2  C14  0.020
 8AQ  plan-2  N1   0.020
 8AQ  plan-2  C15  0.020
 8AQ  plan-2  O3   0.020
 8AQ  plan-2  H16  0.020
 8AQ  plan-2  H17  0.020

