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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
IM4 IM4 '(2E)-1-[(6-chloropyridin-3-yl)methyl' non-polymer 27 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IM4
#
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
IM4 O17 O O -1.000 0.000 0.000 0.000
IM4 N15 N N 1.000 -0.693 0.401 -0.917
IM4 O16 O O 0.000 -0.192 1.035 -1.828
IM4 N14 N N 0.000 -1.959 0.155 -0.923
IM4 C10 C C 0.000 -2.824 1.061 -0.428
IM4 N11 N NH1 0.000 -2.433 2.193 0.175
IM4 H10 H H 0.000 -1.475 2.481 0.314
IM4 C12 C CH2 0.000 -3.620 2.949 0.599
IM4 H12 H H 0.000 -3.680 3.926 0.116
IM4 H9 H H 0.000 -3.661 3.076 1.683
IM4 C13 C CH2 0.000 -4.801 2.073 0.139
IM4 H7 H H 0.000 -5.434 2.585 -0.590
IM4 H13 H H 0.000 -5.414 1.735 0.977
IM4 N9 N N 0.000 -4.156 0.915 -0.498
IM4 C8 C CH2 0.000 -4.854 -0.220 -1.105
IM4 H8 H H 0.000 -4.248 -0.628 -1.916
IM4 H8A H H 0.000 -5.814 0.115 -1.503
IM4 C4 C CR6 0.000 -5.085 -1.284 -0.062
IM4 C5 C CR16 0.000 -6.244 -1.280 0.701
IM4 H5 H H 0.000 -6.997 -0.514 0.562
IM4 C3 C CR16 0.000 -4.147 -2.278 0.142
IM4 H3 H H 0.000 -3.240 -2.288 -0.450
IM4 N2 N NRD6 0.000 -4.343 -3.215 1.049
IM4 C1 C CR6 0.000 -5.432 -3.243 1.792
IM4 CL7 CL CL 0.000 -5.636 -4.503 2.969
IM4 C6 C CR16 0.000 -6.415 -2.280 1.644
IM4 H6 H H 0.000 -7.306 -2.308 2.258
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
IM4 O17 n/a N15 START
IM4 N15 O17 N14 .
IM4 O16 N15 . .
IM4 N14 N15 C10 .
IM4 C10 N14 N9 .
IM4 N11 C10 C12 .
IM4 H10 N11 . .
IM4 C12 N11 C13 .
IM4 H12 C12 . .
IM4 H9 C12 . .
IM4 C13 C12 H13 .
IM4 H7 C13 . .
IM4 H13 C13 . .
IM4 N9 C10 C8 .
IM4 C8 N9 C4 .
IM4 H8 C8 . .
IM4 H8A C8 . .
IM4 C4 C8 C3 .
IM4 C5 C4 H5 .
IM4 H5 C5 . .
IM4 C3 C4 N2 .
IM4 H3 C3 . .
IM4 N2 C3 C1 .
IM4 C1 N2 C6 .
IM4 CL7 C1 . .
IM4 C6 C1 H6 .
IM4 H6 C6 . END
IM4 C5 C6 . ADD
IM4 N9 C13 . ADD
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
IM4 C5 C4 single 1.390 0.020
IM4 H5 C5 single 1.083 0.020
IM4 C5 C6 double 1.390 0.020
IM4 C6 C1 single 1.390 0.020
IM4 H6 C6 single 1.083 0.020
IM4 C1 N2 double 1.350 0.020
IM4 CL7 C1 single 1.795 0.020
IM4 N2 C3 single 1.337 0.020
IM4 H3 C3 single 1.083 0.020
IM4 C3 C4 double 1.390 0.020
IM4 C4 C8 single 1.511 0.020
IM4 C8 N9 single 1.455 0.020
IM4 H8 C8 single 1.092 0.020
IM4 H8A C8 single 1.092 0.020
IM4 N9 C10 single 1.330 0.020
IM4 N9 C13 single 1.455 0.020
IM4 C13 C12 single 1.524 0.020
IM4 C12 N11 single 1.450 0.020
IM4 N11 C10 single 1.330 0.020
IM4 C10 N14 double 1.260 0.020
IM4 N14 N15 single 1.410 0.020
IM4 N15 O17 single 1.400 0.020
IM4 O16 N15 double 1.220 0.020
IM4 H13 C13 single 1.092 0.020
IM4 H7 C13 single 1.092 0.020
IM4 H12 C12 single 1.092 0.020
IM4 H9 C12 single 1.092 0.020
IM4 H10 N11 single 1.010 0.020
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
IM4 O17 N15 O16 120.000 3.000
IM4 O17 N15 N14 120.000 3.000
IM4 O16 N15 N14 120.000 3.000
IM4 N15 N14 C10 120.000 3.000
IM4 N14 C10 N11 120.000 3.000
IM4 N14 C10 N9 120.000 3.000
IM4 N11 C10 N9 120.000 3.000
IM4 C10 N11 H10 120.000 3.000
IM4 C10 N11 C12 121.500 3.000
IM4 H10 N11 C12 118.500 3.000
IM4 N11 C12 H12 109.470 3.000
IM4 N11 C12 H9 109.470 3.000
IM4 N11 C12 C13 112.000 3.000
IM4 H12 C12 H9 107.900 3.000
IM4 H12 C12 C13 109.470 3.000
IM4 H9 C12 C13 109.470 3.000
IM4 C12 C13 H7 109.470 3.000
IM4 C12 C13 H13 109.470 3.000
IM4 C12 C13 N9 105.000 3.000
IM4 H7 C13 H13 107.900 3.000
IM4 H7 C13 N9 109.470 3.000
IM4 H13 C13 N9 109.470 3.000
IM4 C10 N9 C8 127.000 3.000
IM4 C10 N9 C13 127.000 3.000
IM4 C8 N9 C13 120.000 3.000
IM4 N9 C8 H8 109.470 3.000
IM4 N9 C8 H8A 109.470 3.000
IM4 N9 C8 C4 109.470 3.000
IM4 H8 C8 H8A 107.900 3.000
IM4 H8 C8 C4 109.470 3.000
IM4 H8A C8 C4 109.470 3.000
IM4 C8 C4 C5 120.000 3.000
IM4 C8 C4 C3 120.000 3.000
IM4 C5 C4 C3 120.000 3.000
IM4 C4 C5 H5 120.000 3.000
IM4 C4 C5 C6 120.000 3.000
IM4 H5 C5 C6 120.000 3.000
IM4 C4 C3 H3 120.000 3.000
IM4 C4 C3 N2 120.000 3.000
IM4 H3 C3 N2 120.000 3.000
IM4 C3 N2 C1 120.000 3.000
IM4 N2 C1 CL7 120.000 3.000
IM4 N2 C1 C6 120.000 3.000
IM4 CL7 C1 C6 120.000 3.000
IM4 C1 C6 H6 120.000 3.000
IM4 C1 C6 C5 120.000 3.000
IM4 H6 C6 C5 120.000 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
IM4 var_1 O17 N15 N14 C10 94.601 20.000 1
IM4 CONST_1 N15 N14 C10 N9 180.000 0.000 0
IM4 CONST_2 N14 C10 N11 C12 180.000 0.000 0
IM4 var_2 C10 N11 C12 C13 0.000 20.000 3
IM4 var_3 N11 C12 C13 N9 0.000 20.000 3
IM4 CONST_3 N14 C10 N9 C8 0.000 0.000 0
IM4 var_4 C10 N9 C13 C12 0.000 20.000 1
IM4 var_5 C10 N9 C8 C4 89.933 20.000 1
IM4 var_6 N9 C8 C4 C3 -90.301 20.000 2
IM4 CONST_4 C8 C4 C5 C6 180.000 0.000 0
IM4 CONST_5 C4 C5 C6 C1 0.000 0.000 0
IM4 CONST_6 C8 C4 C3 N2 180.000 0.000 0
IM4 CONST_7 C4 C3 N2 C1 0.000 0.000 0
IM4 CONST_8 C3 N2 C1 C6 0.000 0.000 0
IM4 CONST_9 N2 C1 C6 C5 0.000 0.000 0
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
IM4 plan-1 C5 0.020
IM4 plan-1 C6 0.020
IM4 plan-1 C4 0.020
IM4 plan-1 H5 0.020
IM4 plan-1 C1 0.020
IM4 plan-1 N2 0.020
IM4 plan-1 C3 0.020
IM4 plan-1 H6 0.020
IM4 plan-1 CL7 0.020
IM4 plan-1 H3 0.020
IM4 plan-1 C8 0.020
IM4 plan-2 N9 0.020
IM4 plan-2 C8 0.020
IM4 plan-2 C13 0.020
IM4 plan-2 C10 0.020
IM4 plan-3 N11 0.020
IM4 plan-3 C12 0.020
IM4 plan-3 C10 0.020
IM4 plan-3 H10 0.020
IM4 plan-4 C10 0.020
IM4 plan-4 N9 0.020
IM4 plan-4 N11 0.020
IM4 plan-4 N14 0.020
IM4 plan-4 N15 0.020
IM4 plan-4 H10 0.020
IM4 plan-5 N15 0.020
IM4 plan-5 N14 0.020
IM4 plan-5 O16 0.020
IM4 plan-5 O17 0.020
# ------------------------------------------------------
|
