# GEN: Generated by GRADE_PDB_LIGAND 1.2.20 (Dec 01 2020)
# GEN: using GRADE 1.2.21 (Feb 03 2022)
# GEN: using MOGUL 2022.1.0(343060), CSD as543be, with quantum mechanics RM1
# GEN: ((DatabaseID PDB-8AQ))
# Compound InChI AELPJNFNRYUNNH-UHFFFAOYSA-N
# Compound full name 4-_cyclohexylmethoxy_-2-methoxy-benzamide
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                20
#     bonds to hydrogen set to neutron values    21
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 26
#     non-H angles set by partial QM              0
#     H bond angles set by partial QM            48
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     4
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              4
#     atoms not trigonal from partial QM          0
# Torsions and 1-4 planes                                      
#     bonds where mogul states cis/trans          0
#     bonds mogul indicates flat                  0
#     bonds mogul indicates 3-fold staggered      0
#     bonds mogul indicates not flat              0
#     in flat 5/6 membered rings after PQM        6
#     other flat bonds after partial QM           1
#     sp3-sp3 set 3-fold staggered by QM          7
#     All other torsions (unrestrained)           5
# Total charge set to 0
# Bonds defined by QM have a sigma set to 0.030 Angs
# Angles defined by QM have a sigma set to 3.0 degrees
# Coordinates are "ideal" after geometry minimization with restraints
# BUSTER-KEYWORD TRUSTCOORD
# BUSTER-KEYWORD TRUSTTORS
data_comp_list
# 
# 
# 
# 
# 
loop_
_chem_comp.id 
_chem_comp.three_letter_code 
_chem_comp.name 
_chem_comp.type 
_chem_comp.number_atoms_all 
_chem_comp.number_atoms_nh 
8AQ 8AQ 4-_cyclohexylmethoxy_-2-methoxy-benzamide non-polymer 40 19 
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.partial_charge 
_chem_comp_atom.x 
_chem_comp_atom.y 
_chem_comp_atom.z 
8AQ C4  C CR6  0.124  0.299  0.447  -0.544 
8AQ C14 C CR6  0.078  3.050  0.640  -0.122 
8AQ C5  C CH2  0.092  -1.955 0.775  0.228  
8AQ C6  C CH1  -0.007 -3.350 0.388  -0.204 
8AQ C11 C CH2  -0.047 -3.581 -1.114 -0.052 
8AQ C7  C CH2  -0.047 -4.410 1.136  0.602  
8AQ C8  C CH2  -0.053 -5.831 0.733  0.209  
8AQ C9  C CH2  -0.053 -6.043 -0.764 0.352  
8AQ C10 C CH2  -0.053 -4.999 -1.529 -0.444 
8AQ C12 C CR16 -0.019 0.897  1.693  -0.456 
8AQ C13 C CR16 -0.043 2.262  1.785  -0.250 
8AQ N1  N NH2  -0.325 5.345  0.274  -0.786 
8AQ C3  C CR16 0.023  1.055  -0.708 -0.412 
8AQ C1  C CH3  0.079  3.037  -2.500 1.111  
8AQ O1  O O2   -0.494 3.230  -1.693 -0.049 
8AQ C2  C CR6  0.136  2.418  -0.605 -0.201 
8AQ O2  O O2   -0.492 -1.046 0.330  -0.787 
8AQ C15 C C    0.245  4.518  0.848  0.079  
8AQ O3  O O    -0.270 4.918  1.535  1.028  
8AQ H1  H HCH2 0.070  -1.873 1.855  0.346  
8AQ H2  H HCH2 0.070  -1.707 0.327  1.189  
8AQ H3  H HCH1 0.033  -3.474 0.646  -1.255 
8AQ H4  H HCH2 0.027  -2.862 -1.671 -0.652 
8AQ H5  H HCH2 0.027  -3.380 -1.423 0.973  
8AQ H6  H HCH2 0.027  -4.262 0.959  1.666  
8AQ H7  H HCH2 0.027  -4.288 2.212  0.480  
8AQ H8  H HCH2 0.026  -6.555 1.279  0.813  
8AQ H9  H HCH2 0.026  -6.032 1.041  -0.816 
8AQ H10 H HCH2 0.026  -6.003 -1.052 1.402  
8AQ H11 H HCH2 0.026  -7.046 -1.038 0.028  
8AQ H12 H HCH2 0.026  -5.152 -1.369 -1.510 
8AQ H13 H HCH2 0.026  -5.123 -2.601 -0.303 
8AQ H14 H HCR  0.065  0.340  2.624  -0.543 
8AQ H15 H HCR  0.063  2.728  2.767  -0.186 
8AQ H16 H HNH2 0.145  5.009  -0.288 -1.563 
8AQ H17 H HNH2 0.145  6.351  0.374  -0.704 
8AQ H18 H HCR  0.069  0.549  -1.670 -0.480 
8AQ H19 H HCH3 0.066  2.845  -3.540 0.853  
8AQ H20 H HCH3 0.066  3.996  -2.430 1.623  
8AQ H21 H HCH3 0.066  2.252  -2.136 1.772  
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 
8AQ C4  C12 aromatic 1.386 0.011 
8AQ C4  C3  aromatic 1.387 0.010 
8AQ C4  O2  single   1.371 0.012 
8AQ C14 C13 aromatic 1.395 0.011 
8AQ C14 C2  aromatic 1.397 0.012 
8AQ C14 C15 single   1.496 0.011 
8AQ C5  C6  single   1.511 0.015 
8AQ C5  O2  single   1.433 0.014 
8AQ C5  H1  single   1.089 0.020 
8AQ C5  H2  single   1.089 0.020 
8AQ C6  C11 single   1.525 0.013 
8AQ C6  C7  single   1.525 0.013 
8AQ C6  H3  single   1.089 0.020 
8AQ C11 C10 single   1.526 0.013 
8AQ C11 H4  single   1.089 0.020 
8AQ C11 H5  single   1.089 0.020 
8AQ C7  C8  single   1.526 0.013 
8AQ C7  H6  single   1.089 0.020 
8AQ C7  H7  single   1.089 0.020 
8AQ C8  C9  single   1.517 0.018 
8AQ C8  H8  single   1.089 0.020 
8AQ C8  H9  single   1.089 0.020 
8AQ C9  C10 single   1.517 0.018 
8AQ C9  H10 single   1.089 0.020 
8AQ C9  H11 single   1.089 0.020 
8AQ C10 H12 single   1.089 0.020 
8AQ C10 H13 single   1.089 0.020 
8AQ C12 C13 aromatic 1.384 0.009 
8AQ C12 H14 single   1.089 0.020 
8AQ C13 H15 single   1.089 0.020 
8AQ N1  C15 single   1.327 0.016 
8AQ N1  H16 single   1.015 0.020 
8AQ N1  H17 single   1.015 0.020 
8AQ C3  C2  aromatic 1.382 0.011 
8AQ C3  H18 single   1.089 0.020 
8AQ C1  O1  single   1.425 0.015 
8AQ C1  H19 single   1.089 0.020 
8AQ C1  H20 single   1.089 0.020 
8AQ C1  H21 single   1.089 0.020 
8AQ O1  C2  single   1.366 0.009 
8AQ C15 O3  double   1.238 0.019 
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 C12 C4  C3  120.5 1.1 
8AQ C12 C4  O2  120.0 4.7 
8AQ C3  C4  O2  119.7 4.7 
8AQ C13 C14 C2  118.0 1.0 
8AQ C13 C14 C15 119.2 2.5 
8AQ C2  C14 C15 125.2 0.5 
8AQ C6  C5  O2  107.8 1.5 
8AQ C6  C5  H1  110.8 3.0 
8AQ O2  C5  H1  109.7 3.0 
8AQ C6  C5  H2  110.9 3.0 
8AQ O2  C5  H2  110.6 3.0 
8AQ H1  C5  H2  107.2 3.0 
8AQ C5  C6  C11 111.2 1.8 
8AQ C5  C6  C7  111.2 1.8 
8AQ C11 C6  C7  109.3 1.2 
8AQ C5  C6  H3  108.7 3.0 
8AQ C11 C6  H3  108.3 3.0 
8AQ C7  C6  H3  108.4 3.0 
8AQ C6  C11 C10 112.1 1.2 
8AQ C6  C11 H4  110.4 3.0 
8AQ C10 C11 H4  109.5 3.0 
8AQ C6  C11 H5  110.3 3.0 
8AQ C10 C11 H5  109.7 3.0 
8AQ H4  C11 H5  104.7 3.0 
8AQ C6  C7  C8  112.1 1.2 
8AQ C6  C7  H6  110.1 3.0 
8AQ C8  C7  H6  109.6 3.0 
8AQ C6  C7  H7  110.3 3.0 
8AQ C8  C7  H7  109.6 3.0 
8AQ H6  C7  H7  104.8 3.0 
8AQ C7  C8  C9  111.3 1.0 
8AQ C7  C8  H8  109.9 3.0 
8AQ C9  C8  H8  110.5 3.0 
8AQ C7  C8  H9  110.0 3.0 
8AQ C9  C8  H9  110.2 3.0 
8AQ H8  C8  H9  104.9 3.0 
8AQ C8  C9  C10 110.9 1.0 
8AQ C8  C9  H10 110.2 3.0 
8AQ C10 C9  H10 110.2 3.0 
8AQ C8  C9  H11 110.4 3.0 
8AQ C10 C9  H11 110.3 3.0 
8AQ H10 C9  H11 104.7 3.0 
8AQ C11 C10 C9  111.3 1.0 
8AQ C11 C10 H12 110.0 3.0 
8AQ C9  C10 H12 110.1 3.0 
8AQ C11 C10 H13 109.9 3.0 
8AQ C9  C10 H13 110.5 3.0 
8AQ H12 C10 H13 104.8 3.0 
8AQ C4  C12 C13 119.8 0.7 
8AQ C4  C12 H14 122.9 3.0 
8AQ C13 C12 H14 117.4 3.0 
8AQ C14 C13 C12 120.8 1.5 
8AQ C14 C13 H15 119.6 3.0 
8AQ C12 C13 H15 119.4 3.0 
8AQ C15 N1  H16 122.1 3.0 
8AQ C15 N1  H17 121.4 3.0 
8AQ H16 N1  H17 116.3 3.0 
8AQ C4  C3  C2  118.9 1.3 
8AQ C4  C3  H18 118.5 3.0 
8AQ C2  C3  H18 122.2 3.0 
8AQ O1  C1  H19 111.8 3.0 
8AQ O1  C1  H20 103.2 3.0 
8AQ H19 C1  H20 109.2 3.0 
8AQ O1  C1  H21 113.5 3.0 
8AQ H19 C1  H21 109.6 3.0 
8AQ H20 C1  H21 109.3 3.0 
8AQ C1  O1  C2  117.4 0.9 
8AQ C14 C2  C3  121.8 1.4 
8AQ C14 C2  O1  116.5 1.0 
8AQ C3  C2  O1  124.3 1.3 
8AQ C4  O2  C5  117.8 1.6 
8AQ C14 C15 N1  118.1 1.6 
8AQ C14 C15 O3  120.1 1.1 
8AQ N1  C15 O3  122.8 1.3 
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 csd-C14  C14 0.020 
8AQ csd-C14  C13 0.020 
8AQ csd-C14  C2  0.020 
8AQ csd-C14  C15 0.020 
8AQ csd-C15  C15 0.020 
8AQ csd-C15  C14 0.020 
8AQ csd-C15  N1  0.020 
8AQ csd-C15  O3  0.020 
8AQ csd-C2   C2  0.020 
8AQ csd-C2   C14 0.020 
8AQ csd-C2   C3  0.020 
8AQ csd-C2   O1  0.020 
8AQ csd-C4   C4  0.020 
8AQ csd-C4   C12 0.020 
8AQ csd-C4   C3  0.020 
8AQ csd-C4   O2  0.020 
8AQ qm-C12   C12 0.020 
8AQ qm-C12   C4  0.020 
8AQ qm-C12   C13 0.020 
8AQ qm-C12   H14 0.020 
8AQ qm-C13   C13 0.020 
8AQ qm-C13   C14 0.020 
8AQ qm-C13   C12 0.020 
8AQ qm-C13   H15 0.020 
8AQ qm-C3    C3  0.020 
8AQ qm-C3    C4  0.020 
8AQ qm-C3    C2  0.020 
8AQ qm-C3    H18 0.020 
8AQ qm-N1    N1  0.020 
8AQ qm-N1    C15 0.020 
8AQ qm-N1    H16 0.020 
8AQ qm-N1    H17 0.020 
8AQ qmf-01   H16 0.020 
8AQ qmf-01   N1  0.020 
8AQ qmf-01   C15 0.020 
8AQ qmf-01   C14 0.020 
8AQ ring6A-1 C4  0.020 
8AQ ring6A-1 C12 0.020 
8AQ ring6A-1 C13 0.020 
8AQ ring6A-1 C14 0.020 
8AQ ring6A-2 C12 0.020 
8AQ ring6A-2 C13 0.020 
8AQ ring6A-2 C14 0.020 
8AQ ring6A-2 C2  0.020 
8AQ ring6A-3 C13 0.020 
8AQ ring6A-3 C14 0.020 
8AQ ring6A-3 C2  0.020 
8AQ ring6A-3 C3  0.020 
8AQ ring6A-4 C14 0.020 
8AQ ring6A-4 C2  0.020 
8AQ ring6A-4 C3  0.020 
8AQ ring6A-4 C4  0.020 
8AQ ring6A-5 C2  0.020 
8AQ ring6A-5 C3  0.020 
8AQ ring6A-5 C4  0.020 
8AQ ring6A-5 C12 0.020 
8AQ ring6A-6 C3  0.020 
8AQ ring6A-6 C4  0.020 
8AQ ring6A-6 C12 0.020 
8AQ ring6A-6 C13 0.020 
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_ring6A-6 C3  C4  C12 C13 0.0   1000000.0 0  
8AQ CONST_ring6A-5 C12 C4  C3  C2  0.0   1000000.0 0  
8AQ other-001      C12 C4  O2  C5  0.0   1000000.0 10 
8AQ CONST_ring6A-2 C2  C14 C13 C12 0.0   1000000.0 0  
8AQ CONST_ring6A-3 C13 C14 C2  C3  0.0   1000000.0 0  
8AQ other-002      C13 C14 C15 N1  0.0   1000000.0 10 
8AQ qm-sp3sp3-01   O2  C5  C6  C11 180.0 15.0      3  
8AQ other-003      C6  C5  O2  C4  0.0   1000000.0 10 
8AQ qm-sp3sp3-02   C5  C6  C11 C10 180.0 15.0      3  
8AQ qm-sp3sp3-03   C5  C6  C7  C8  180.0 15.0      3  
8AQ qm-sp3sp3-04   C6  C11 C10 C9  180.0 15.0      3  
8AQ qm-sp3sp3-05   C6  C7  C8  C9  180.0 15.0      3  
8AQ qm-sp3sp3-06   C7  C8  C9  C10 180.0 15.0      3  
8AQ qm-sp3sp3-07   C8  C9  C10 C11 180.0 15.0      3  
8AQ CONST_ring6A-1 C4  C12 C13 C14 0.0   1000000.0 0  
8AQ qmf-01         H16 N1  C15 C14 180.0 1000000.0 2  
8AQ CONST_ring6A-4 C4  C3  C2  C14 0.0   1000000.0 0  
8AQ other-004      H19 C1  O1  C2  0.0   1000000.0 10 
8AQ other-005      C1  O1  C2  C14 0.0   1000000.0 10 

# 
# 
