# 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-8AE))
# Compound InChI BFGNGDGWDOFCPT-UHFFFAOYSA-N
# Compound full name 4-_cyclobutylmethoxy_benzamide
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                16
#     bonds to hydrogen set to neutron values    15
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 19
#     non-H angles set by partial QM              2
#     H bond angles set by partial QM            34
# Trigonal planes (atoms bonded to 3 others that are held flat)
#     trigonal atoms from 3 mogul bond angles     3
#     atoms NOT trigonal from 3 mogul angles      0
#     trigonal atoms from partial QM              5
#     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          1
#     All other torsions (unrestrained)           7
# 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 
8AE 8AE 4-_cyclobutylmethoxy_benzamide non-polymer 30 15 
data_comp_8AE
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 
8AE C4  C CR16 -0.019 0.759  1.272  -0.338 
8AE C5  C CR6  0.121  -0.001 0.272  0.248  
8AE C6  C CH2  0.092  -2.286 -0.284 -0.235 
8AE C11 C CR16 -0.019 0.581  -0.944 0.569  
8AE C7  C CH1  -0.007 -3.616 0.429  -0.151 
8AE C8  C CH2  -0.047 -4.725 -0.218 -0.995 
8AE C9  C CH2  -0.052 -5.683 -0.028 0.191  
8AE C10 C CH2  -0.047 -4.458 0.143  1.103  
8AE C12 C CR16 -0.046 1.923  -1.156 0.305  
8AE N1  N NH2  -0.325 5.039  0.212  0.228  
8AE C3  C CR16 -0.046 2.100  1.053  -0.599 
8AE C1  C C    0.242  4.157  -0.393 -0.557 
8AE O1  O O    -0.270 4.490  -1.130 -1.495 
8AE C2  C CR6  0.037  2.699  -0.161 -0.281 
8AE O2  O O2   -0.492 -1.330 0.481  0.510  
8AE H1  H HCR  0.065  0.300  2.227  -0.590 
8AE H2  H HCH2 0.070  -2.343 -1.281 0.199  
8AE H3  H HCH2 0.070  -1.991 -0.404 -1.276 
8AE H4  H HCR  0.065  0.012  -1.752 1.029  
8AE H5  H HCH1 0.033  -3.486 1.493  -0.342 
8AE H6  H HCH2 0.027  -4.986 0.305  -1.914 
8AE H7  H HCH2 0.027  -4.552 -1.256 -1.279 
8AE H8  H HCH2 0.026  -6.328 0.847  0.119  
8AE H9  H HCH2 0.026  -6.338 -0.868 0.417  
8AE H10 H HCH2 0.027  -4.172 -0.750 1.656  
8AE H11 H HCH2 0.027  -4.509 0.947  1.835  
8AE H12 H HCR  0.063  2.364  -2.117 0.563  
8AE H13 H HNH2 0.145  6.038  0.093  0.091  
8AE H14 H HNH2 0.145  4.761  0.815  0.996  
8AE H15 H HCR  0.063  2.695  1.840  -1.060 
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 
8AE C4  C5  aromatic 1.386 0.011 
8AE C4  C3  aromatic 1.384 0.009 
8AE C4  H1  single   1.089 0.020 
8AE C5  C11 aromatic 1.386 0.011 
8AE C5  O2  single   1.371 0.012 
8AE C6  C7  single   1.511 0.015 
8AE C6  O2  single   1.433 0.014 
8AE C6  H2  single   1.089 0.020 
8AE C6  H3  single   1.089 0.020 
8AE C11 C12 aromatic 1.384 0.009 
8AE C11 H4  single   1.089 0.020 
8AE C7  C8  single   1.537 0.011 
8AE C7  C10 single   1.537 0.011 
8AE C7  H5  single   1.089 0.020 
8AE C8  C9  single   1.539 0.034 
8AE C8  H6  single   1.089 0.020 
8AE C8  H7  single   1.089 0.020 
8AE C9  C10 single   1.539 0.034 
8AE C9  H8  single   1.089 0.020 
8AE C9  H9  single   1.089 0.020 
8AE C10 H10 single   1.089 0.020 
8AE C10 H11 single   1.089 0.020 
8AE C12 C2  aromatic 1.391 0.012 
8AE C12 H12 single   1.089 0.020 
8AE N1  C1  single   1.327 0.016 
8AE N1  H13 single   1.015 0.020 
8AE N1  H14 single   1.015 0.020 
8AE C3  C2  aromatic 1.391 0.012 
8AE C3  H15 single   1.089 0.020 
8AE C1  O1  double   1.238 0.019 
8AE C1  C2  single   1.502 0.014 
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 
8AE C5  C4  C3  119.8 0.7 
8AE C5  C4  H1  120.0 3.0 
8AE C3  C4  H1  120.2 3.0 
8AE C4  C5  C11 120.1 1.0 
8AE C4  C5  O2  120.0 4.7 
8AE C11 C5  O2  120.0 4.7 
8AE C7  C6  O2  107.8 1.5 
8AE C7  C6  H2  111.4 3.0 
8AE O2  C6  H2  108.5 3.0 
8AE C7  C6  H3  110.1 3.0 
8AE O2  C6  H3  112.0 3.0 
8AE H2  C6  H3  107.2 3.0 
8AE C5  C11 C12 119.8 0.7 
8AE C5  C11 H4  122.0 3.0 
8AE C12 C11 H4  118.3 3.0 
8AE C6  C7  C8  114.0 3.0 
8AE C6  C7  C10 116.1 3.0 
8AE C8  C7  C10 88.5  0.6 
8AE C6  C7  H5  110.2 3.0 
8AE C8  C7  H5  113.6 3.0 
8AE C10 C7  H5  112.9 3.0 
8AE C7  C8  C9  88.5  1.1 
8AE C7  C8  H6  115.7 3.0 
8AE C9  C8  H6  116.2 3.0 
8AE C7  C8  H7  115.4 3.0 
8AE C9  C8  H7  114.7 3.0 
8AE H6  C8  H7  106.0 3.0 
8AE C8  C9  C10 88.7  1.8 
8AE C8  C9  H8  114.6 3.0 
8AE C10 C9  H8  114.9 3.0 
8AE C8  C9  H9  116.0 3.0 
8AE C10 C9  H9  116.2 3.0 
8AE H8  C9  H9  106.1 3.0 
8AE C7  C10 C9  88.5  1.1 
8AE C7  C10 H10 115.0 3.0 
8AE C9  C10 H10 114.8 3.0 
8AE C7  C10 H11 115.8 3.0 
8AE C9  C10 H11 116.3 3.0 
8AE H10 C10 H11 106.0 3.0 
8AE C11 C12 C2  120.8 0.7 
8AE C11 C12 H12 118.9 3.0 
8AE C2  C12 H12 120.3 3.0 
8AE C1  N1  H13 121.3 3.0 
8AE C1  N1  H14 122.4 3.0 
8AE H13 N1  H14 116.2 3.0 
8AE C4  C3  C2  120.8 0.7 
8AE C4  C3  H15 119.7 3.0 
8AE C2  C3  H15 119.5 3.0 
8AE N1  C1  O1  122.8 1.3 
8AE N1  C1  C2  117.8 0.9 
8AE O1  C1  C2  119.5 0.9 
8AE C12 C2  C3  118.7 0.9 
8AE C12 C2  C1  120.8 2.5 
8AE C3  C2  C1  120.8 2.5 
8AE C5  O2  C6  117.8 1.6 
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 
8AE csd-C1   C1  0.020 
8AE csd-C1   N1  0.020 
8AE csd-C1   O1  0.020 
8AE csd-C1   C2  0.020 
8AE csd-C2   C2  0.020 
8AE csd-C2   C12 0.020 
8AE csd-C2   C3  0.020 
8AE csd-C2   C1  0.020 
8AE csd-C5   C5  0.020 
8AE csd-C5   C4  0.020 
8AE csd-C5   C11 0.020 
8AE csd-C5   O2  0.020 
8AE qm-C11   C11 0.020 
8AE qm-C11   C5  0.020 
8AE qm-C11   C12 0.020 
8AE qm-C11   H4  0.020 
8AE qm-C12   C12 0.020 
8AE qm-C12   C11 0.020 
8AE qm-C12   C2  0.020 
8AE qm-C12   H12 0.020 
8AE qm-C3    C3  0.020 
8AE qm-C3    C4  0.020 
8AE qm-C3    C2  0.020 
8AE qm-C3    H15 0.020 
8AE qm-C4    C4  0.020 
8AE qm-C4    C5  0.020 
8AE qm-C4    C3  0.020 
8AE qm-C4    H1  0.020 
8AE qm-N1    N1  0.020 
8AE qm-N1    C1  0.020 
8AE qm-N1    H13 0.020 
8AE qm-N1    H14 0.020 
8AE qmf-01   H13 0.020 
8AE qmf-01   N1  0.020 
8AE qmf-01   C1  0.020 
8AE qmf-01   C2  0.020 
8AE ring6A-1 C4  0.020 
8AE ring6A-1 C5  0.020 
8AE ring6A-1 C11 0.020 
8AE ring6A-1 C12 0.020 
8AE ring6A-2 C5  0.020 
8AE ring6A-2 C11 0.020 
8AE ring6A-2 C12 0.020 
8AE ring6A-2 C2  0.020 
8AE ring6A-3 C11 0.020 
8AE ring6A-3 C12 0.020 
8AE ring6A-3 C2  0.020 
8AE ring6A-3 C3  0.020 
8AE ring6A-4 C12 0.020 
8AE ring6A-4 C2  0.020 
8AE ring6A-4 C3  0.020 
8AE ring6A-4 C4  0.020 
8AE ring6A-5 C2  0.020 
8AE ring6A-5 C3  0.020 
8AE ring6A-5 C4  0.020 
8AE ring6A-5 C5  0.020 
8AE ring6A-6 C3  0.020 
8AE ring6A-6 C4  0.020 
8AE ring6A-6 C5  0.020 
8AE ring6A-6 C11 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 
8AE CONST_ring6A-6 C3  C4  C5  C11 0.0   1000000.0 0  
8AE CONST_ring6A-5 C5  C4  C3  C2  0.0   1000000.0 0  
8AE CONST_ring6A-1 C4  C5  C11 C12 0.0   1000000.0 0  
8AE other-001      C4  C5  O2  C6  0.0   1000000.0 10 
8AE qm-sp3sp3-01   O2  C6  C7  C8  180.0 15.0      3  
8AE other-002      C7  C6  O2  C5  0.0   1000000.0 10 
8AE CONST_ring6A-2 C5  C11 C12 C2  0.0   1000000.0 0  
8AE other-003      C6  C7  C8  C9  0.0   1000000.0 10 
8AE other-004      C6  C7  C10 C9  0.0   1000000.0 10 
8AE other-005      C7  C8  C9  C10 0.0   1000000.0 10 
8AE other-006      C8  C9  C10 C7  0.0   1000000.0 10 
8AE CONST_ring6A-3 C11 C12 C2  C3  0.0   1000000.0 0  
8AE qmf-01         H13 N1  C1  C2  180.0 1000000.0 2  
8AE CONST_ring6A-4 C4  C3  C2  C12 0.0   1000000.0 0  
8AE other-007      N1  C1  C2  C12 0.0   1000000.0 10 

# 
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