# 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-89Q))
# Compound InChI SEHBIQLFBDRLMB-UHFFFAOYSA-N
# Compound full name 4-_cyclopropylmethoxy_benzamide
#  
# Number of restraints found:
# Bond lengths
#     lengths/sigmas set by mogul                15
#     bonds to hydrogen set to neutron values    13
#     bonds lengths set by partial QM             0
# Bond Angles
#     angles/sigmas set by mogul                 20
#     non-H angles set by partial QM              0
#     H bond angles set by partial QM            29
# 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          0
#     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 
89Q 89Q 4-_cyclopropylmethoxy_benzamide non-polymer 27 14 
data_comp_89Q
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 
89Q C4  C CR16 -0.019 0.412  1.367  0.090  
89Q C5  C CR6  0.121  -0.374 0.390  -0.500 
89Q C6  C CH2  0.092  -2.600 -0.224 0.160  
89Q C11 C CR16 -0.046 1.566  -0.980 -0.817 
89Q C7  C CH1  -0.007 -4.005 0.300  -0.020 
89Q C8  C CH2  -0.047 -5.033 -0.023 1.015  
89Q C9  C CH2  -0.047 -5.101 -0.668 -0.326 
89Q C10 C CR16 -0.019 0.203  -0.785 -0.954 
89Q N1  N NH2  -0.325 4.275  -0.854 1.008  
89Q C3  C CR16 -0.046 1.774  1.166  0.224  
89Q C1  C C    0.242  3.848  -0.224 -0.079 
89Q O1  O O    -0.270 4.614  0.185  -0.961 
89Q C2  C CR6  0.037  2.369  -0.009 -0.227 
89Q O2  O O2   -0.492 -1.725 0.586  -0.634 
89Q H1  H HCR  0.065  -0.044 2.290  0.446  
89Q H2  H HCH2 0.070  -2.274 -0.157 1.197  
89Q H3  H HCH2 0.070  -2.563 -1.275 -0.124 
89Q H4  H HCR  0.063  2.011  -1.907 -1.177 
89Q H5  H HCH1 0.033  -4.020 1.285  -0.485 
89Q H6  H HCH2 0.027  -4.767 -0.603 1.898  
89Q H7  H HCH2 0.027  -5.771 0.723  1.306  
89Q H8  H HCH2 0.027  -5.887 -0.397 -1.030 
89Q H9  H HCH2 0.027  -4.892 -1.731 -0.439 
89Q H10 H HCR  0.065  -0.389 -1.571 -1.421 
89Q H11 H HNH2 0.145  5.263  -1.028 1.162  
89Q H12 H HNH2 0.145  3.640  -1.187 1.727  
89Q H13 H HCR  0.063  2.390  1.935  0.687  
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 
89Q C4  C5  aromatic 1.386 0.011 
89Q C4  C3  aromatic 1.384 0.009 
89Q C4  H1  single   1.089 0.020 
89Q C5  C10 aromatic 1.386 0.011 
89Q C5  O2  single   1.371 0.012 
89Q C6  C7  single   1.511 0.015 
89Q C6  O2  single   1.433 0.014 
89Q C6  H2  single   1.089 0.020 
89Q C6  H3  single   1.089 0.020 
89Q C11 C10 aromatic 1.384 0.009 
89Q C11 C2  aromatic 1.391 0.012 
89Q C11 H4  single   1.089 0.020 
89Q C7  C8  single   1.497 0.035 
89Q C7  C9  single   1.497 0.035 
89Q C7  H5  single   1.089 0.020 
89Q C8  C9  single   1.487 0.023 
89Q C8  H6  single   1.089 0.020 
89Q C8  H7  single   1.089 0.020 
89Q C9  H8  single   1.089 0.020 
89Q C9  H9  single   1.089 0.020 
89Q C10 H10 single   1.089 0.020 
89Q N1  C1  single   1.327 0.016 
89Q N1  H11 single   1.015 0.020 
89Q N1  H12 single   1.015 0.020 
89Q C3  C2  aromatic 1.391 0.012 
89Q C3  H13 single   1.089 0.020 
89Q C1  O1  double   1.238 0.019 
89Q 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 
89Q C5  C4  C3  119.8 0.7 
89Q C5  C4  H1  120.0 3.0 
89Q C3  C4  H1  120.3 3.0 
89Q C4  C5  C10 120.1 1.0 
89Q C4  C5  O2  120.0 4.7 
89Q C10 C5  O2  120.0 4.7 
89Q C7  C6  O2  107.8 1.5 
89Q C7  C6  H2  111.8 3.0 
89Q O2  C6  H2  108.1 3.0 
89Q C7  C6  H3  109.6 3.0 
89Q O2  C6  H3  112.4 3.0 
89Q H2  C6  H3  107.4 3.0 
89Q C10 C11 C2  120.8 0.7 
89Q C10 C11 H4  119.3 3.0 
89Q C2  C11 H4  119.9 3.0 
89Q C6  C7  C8  118.8 1.2 
89Q C6  C7  C9  118.8 1.2 
89Q C8  C7  C9  59.9  0.9 
89Q C6  C7  H5  112.2 3.0 
89Q C8  C7  H5  118.9 3.0 
89Q C9  C7  H5  119.3 3.0 
89Q C7  C8  C9  60.1  1.7 
89Q C7  C8  H6  120.6 3.0 
89Q C9  C8  H6  120.7 3.0 
89Q C7  C8  H7  120.2 3.0 
89Q C9  C8  H7  120.4 3.0 
89Q H6  C8  H7  108.3 3.0 
89Q C7  C9  C8  60.1  1.7 
89Q C7  C9  H8  120.0 3.0 
89Q C8  C9  H8  120.5 3.0 
89Q C7  C9  H9  120.8 3.0 
89Q C8  C9  H9  120.5 3.0 
89Q H8  C9  H9  108.4 3.0 
89Q C5  C10 C11 119.8 0.7 
89Q C5  C10 H10 121.8 3.0 
89Q C11 C10 H10 118.5 3.0 
89Q C1  N1  H11 121.3 3.0 
89Q C1  N1  H12 122.3 3.0 
89Q H11 N1  H12 116.4 3.0 
89Q C4  C3  C2  120.8 0.7 
89Q C4  C3  H13 119.6 3.0 
89Q C2  C3  H13 119.5 3.0 
89Q N1  C1  O1  122.8 1.3 
89Q N1  C1  C2  117.8 0.9 
89Q O1  C1  C2  119.5 0.9 
89Q C11 C2  C3  118.7 0.9 
89Q C11 C2  C1  120.8 2.5 
89Q C3  C2  C1  120.8 2.5 
89Q 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 
89Q csd-C1   C1  0.020 
89Q csd-C1   N1  0.020 
89Q csd-C1   O1  0.020 
89Q csd-C1   C2  0.020 
89Q csd-C2   C2  0.020 
89Q csd-C2   C11 0.020 
89Q csd-C2   C3  0.020 
89Q csd-C2   C1  0.020 
89Q csd-C5   C5  0.020 
89Q csd-C5   C4  0.020 
89Q csd-C5   C10 0.020 
89Q csd-C5   O2  0.020 
89Q qm-C10   C10 0.020 
89Q qm-C10   C5  0.020 
89Q qm-C10   C11 0.020 
89Q qm-C10   H10 0.020 
89Q qm-C11   C11 0.020 
89Q qm-C11   C10 0.020 
89Q qm-C11   C2  0.020 
89Q qm-C11   H4  0.020 
89Q qm-C3    C3  0.020 
89Q qm-C3    C4  0.020 
89Q qm-C3    C2  0.020 
89Q qm-C3    H13 0.020 
89Q qm-C4    C4  0.020 
89Q qm-C4    C5  0.020 
89Q qm-C4    C3  0.020 
89Q qm-C4    H1  0.020 
89Q qm-N1    N1  0.020 
89Q qm-N1    C1  0.020 
89Q qm-N1    H11 0.020 
89Q qm-N1    H12 0.020 
89Q qmf-01   H11 0.020 
89Q qmf-01   N1  0.020 
89Q qmf-01   C1  0.020 
89Q qmf-01   C2  0.020 
89Q ring6A-1 C4  0.020 
89Q ring6A-1 C5  0.020 
89Q ring6A-1 C10 0.020 
89Q ring6A-1 C11 0.020 
89Q ring6A-2 C5  0.020 
89Q ring6A-2 C10 0.020 
89Q ring6A-2 C11 0.020 
89Q ring6A-2 C2  0.020 
89Q ring6A-3 C10 0.020 
89Q ring6A-3 C11 0.020 
89Q ring6A-3 C2  0.020 
89Q ring6A-3 C3  0.020 
89Q ring6A-4 C11 0.020 
89Q ring6A-4 C2  0.020 
89Q ring6A-4 C3  0.020 
89Q ring6A-4 C4  0.020 
89Q ring6A-5 C2  0.020 
89Q ring6A-5 C3  0.020 
89Q ring6A-5 C4  0.020 
89Q ring6A-5 C5  0.020 
89Q ring6A-6 C3  0.020 
89Q ring6A-6 C4  0.020 
89Q ring6A-6 C5  0.020 
89Q ring6A-6 C10 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 
89Q CONST_ring6A-6 C3  C4  C5  C10 0.0   1000000.0 0  
89Q CONST_ring6A-5 C5  C4  C3  C2  0.0   1000000.0 0  
89Q CONST_ring6A-1 C4  C5  C10 C11 0.0   1000000.0 0  
89Q other-001      C4  C5  O2  C6  0.0   1000000.0 10 
89Q other-002      O2  C6  C7  C8  0.0   1000000.0 10 
89Q other-003      C7  C6  O2  C5  0.0   1000000.0 10 
89Q CONST_ring6A-2 C2  C11 C10 C5  0.0   1000000.0 0  
89Q CONST_ring6A-3 C10 C11 C2  C3  0.0   1000000.0 0  
89Q other-004      C6  C7  C8  C9  0.0   1000000.0 10 
89Q other-005      C6  C7  C9  C8  0.0   1000000.0 10 
89Q other-006      C7  C8  C9  H8  0.0   1000000.0 10 
89Q qmf-01         H11 N1  C1  C2  180.0 1000000.0 2  
89Q CONST_ring6A-4 C4  C3  C2  C11 0.0   1000000.0 0  
89Q other-007      N1  C1  C2  C11 0.0   1000000.0 10 

# 
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