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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
LIG LIG '3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,' non-polymer 29 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIG
#
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
LIG HC28 H H 0.000 0.001 0.002 -0.002
LIG C28 C CR16 0.000 -0.409 -0.085 0.996
LIG C26 C CR16 0.000 0.438 -0.221 2.081
LIG HC26 H H 0.000 1.510 -0.241 1.931
LIG C24 C CR16 0.000 -0.082 -0.332 3.357
LIG HC24 H H 0.000 0.585 -0.438 4.204
LIG C22 C CR16 0.000 -1.446 -0.307 3.555
LIG HC22 H H 0.000 -1.850 -0.393 4.557
LIG C21 C CR56 0.000 -2.307 -0.171 2.465
LIG C4 C CR55 0.000 -3.789 -0.116 2.392
LIG N3 N NRD5 0.000 -4.880 -0.156 3.134
LIG C20 C CR56 0.000 -1.775 -0.061 1.184
LIG C17 C CH2 0.000 -2.926 0.071 0.218
LIG H171 H H 0.000 -2.935 -0.754 -0.497
LIG H172 H H 0.000 -2.878 1.019 -0.322
LIG C5 C CR55 0.000 -4.182 0.029 1.052
LIG C6 C CR5 0.000 -5.542 0.076 1.012
LIG N1 N NR15 0.000 -5.993 -0.037 2.294
LIG HN1 H H 0.000 -6.989 -0.036 2.594
LIG C7 C CR6 0.000 -6.376 0.223 -0.201
LIG C15 C CR16 0.000 -6.316 -0.718 -1.234
LIG HC15 H H 0.000 -5.651 -1.570 -1.163
LIG C13 C CR16 0.000 -7.117 -0.546 -2.344
LIG HC13 H H 0.000 -7.084 -1.274 -3.144
LIG N12 N NRD6 0.000 -7.921 0.494 -2.443
LIG C10 C CR16 0.000 -8.005 1.408 -1.495
LIG HC10 H H 0.000 -8.680 2.246 -1.618
LIG C8 C CR16 0.000 -7.244 1.310 -0.349
LIG HC8 H H 0.000 -7.318 2.063 0.425
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
LIG HC28 n/a C28 START
LIG C28 HC28 C20 .
LIG C26 C28 C24 .
LIG HC26 C26 . .
LIG C24 C26 C22 .
LIG HC24 C24 . .
LIG C22 C24 C21 .
LIG HC22 C22 . .
LIG C21 C22 C4 .
LIG C4 C21 N3 .
LIG N3 C4 . .
LIG C20 C28 C17 .
LIG C17 C20 C5 .
LIG H171 C17 . .
LIG H172 C17 . .
LIG C5 C17 C6 .
LIG C6 C5 C7 .
LIG N1 C6 HN1 .
LIG HN1 N1 . .
LIG C7 C6 C15 .
LIG C15 C7 C13 .
LIG HC15 C15 . .
LIG C13 C15 N12 .
LIG HC13 C13 . .
LIG N12 C13 C10 .
LIG C10 N12 C8 .
LIG HC10 C10 . .
LIG C8 C10 HC8 .
LIG HC8 C8 . END
LIG N1 N3 . ADD
LIG C4 C5 . ADD
LIG C7 C8 . ADD
LIG C20 C21 . 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
LIG N1 N3 single 1.402 0.020
LIG N1 C6 single 1.340 0.020
LIG HN1 N1 single 1.040 0.020
LIG N3 C4 double 1.397 0.020
LIG C4 C5 single 1.390 0.020
LIG C4 C21 single 1.390 0.020
LIG C6 C5 double 1.490 0.020
LIG C5 C17 single 1.457 0.020
LIG C7 C6 single 1.490 0.020
LIG C7 C8 double 1.390 0.020
LIG C15 C7 single 1.390 0.020
LIG C8 C10 single 1.390 0.020
LIG HC8 C8 single 1.083 0.020
LIG C10 N12 double 1.337 0.020
LIG HC10 C10 single 1.083 0.020
LIG N12 C13 single 1.337 0.020
LIG C13 C15 double 1.390 0.020
LIG HC13 C13 single 1.083 0.020
LIG HC15 C15 single 1.083 0.020
LIG C17 C20 single 1.457 0.020
LIG H171 C17 single 1.092 0.020
LIG H172 C17 single 1.092 0.020
LIG C20 C21 double 1.490 0.020
LIG C20 C28 single 1.390 0.020
LIG C21 C22 single 1.390 0.020
LIG C22 C24 double 1.390 0.020
LIG HC22 C22 single 1.083 0.020
LIG C24 C26 single 1.390 0.020
LIG HC24 C24 single 1.083 0.020
LIG C26 C28 double 1.390 0.020
LIG HC26 C26 single 1.083 0.020
LIG C28 HC28 single 1.083 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
LIG HC28 C28 C26 120.000 3.000
LIG HC28 C28 C20 120.000 3.000
LIG C26 C28 C20 120.000 3.000
LIG C28 C26 HC26 120.000 3.000
LIG C28 C26 C24 120.000 3.000
LIG HC26 C26 C24 120.000 3.000
LIG C26 C24 HC24 120.000 3.000
LIG C26 C24 C22 120.000 3.000
LIG HC24 C24 C22 120.000 3.000
LIG C24 C22 HC22 120.000 3.000
LIG C24 C22 C21 120.000 3.000
LIG HC22 C22 C21 120.000 3.000
LIG C22 C21 C4 120.000 3.000
LIG C22 C21 C20 120.000 3.000
LIG C4 C21 C20 120.000 3.000
LIG C21 C4 N3 108.000 3.000
LIG C21 C4 C5 108.000 3.000
LIG N3 C4 C5 108.000 3.000
LIG C4 N3 N1 108.000 3.000
LIG C28 C20 C17 120.000 3.000
LIG C28 C20 C21 120.000 3.000
LIG C17 C20 C21 120.000 3.000
LIG C20 C17 H171 109.500 3.000
LIG C20 C17 H172 109.500 3.000
LIG C20 C17 C5 109.500 3.000
LIG H171 C17 H172 107.900 3.000
LIG H171 C17 C5 109.500 3.000
LIG H172 C17 C5 109.500 3.000
LIG C17 C5 C6 108.000 3.000
LIG C17 C5 C4 108.000 3.000
LIG C6 C5 C4 108.000 3.000
LIG C5 C6 N1 108.000 3.000
LIG C5 C6 C7 108.000 3.000
LIG N1 C6 C7 108.000 3.000
LIG C6 N1 HN1 126.000 3.000
LIG C6 N1 N3 108.000 3.000
LIG HN1 N1 N3 108.000 3.000
LIG C6 C7 C15 120.000 3.000
LIG C6 C7 C8 120.000 3.000
LIG C15 C7 C8 120.000 3.000
LIG C7 C15 HC15 120.000 3.000
LIG C7 C15 C13 120.000 3.000
LIG HC15 C15 C13 120.000 3.000
LIG C15 C13 HC13 120.000 3.000
LIG C15 C13 N12 120.000 3.000
LIG HC13 C13 N12 120.000 3.000
LIG C13 N12 C10 120.000 3.000
LIG N12 C10 HC10 120.000 3.000
LIG N12 C10 C8 120.000 3.000
LIG HC10 C10 C8 120.000 3.000
LIG C10 C8 HC8 120.000 3.000
LIG C10 C8 C7 120.000 3.000
LIG HC8 C8 C7 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
LIG CONST_1 HC28 C28 C26 C24 180.000 0.000 0
LIG CONST_2 C28 C26 C24 C22 0.000 0.000 0
LIG CONST_3 C26 C24 C22 C21 0.000 0.000 0
LIG CONST_4 C24 C22 C21 C4 180.000 0.000 0
LIG CONST_5 C22 C21 C4 N3 0.000 0.000 0
LIG CONST_6 C21 C4 C5 C17 0.000 0.000 0
LIG CONST_7 C21 C4 N3 N1 180.000 0.000 0
LIG CONST_8 HC28 C28 C20 C17 0.000 0.000 0
LIG CONST_9 C28 C20 C21 C22 0.000 0.000 0
LIG CONST_10 C28 C20 C17 C5 180.000 0.000 0
LIG CONST_11 C20 C17 C5 C6 180.000 0.000 0
LIG CONST_12 C17 C5 C6 C7 0.000 0.000 0
LIG CONST_13 C5 C6 N1 N3 0.000 0.000 0
LIG CONST_14 C6 N1 N3 C4 0.000 0.000 0
LIG var_1 C5 C6 C7 C15 59.816 20.000 1
LIG CONST_15 C6 C7 C8 C10 180.000 0.000 0
LIG CONST_16 C6 C7 C15 C13 180.000 0.000 0
LIG CONST_17 C7 C15 C13 N12 0.000 0.000 0
LIG CONST_18 C15 C13 N12 C10 0.000 0.000 0
LIG CONST_19 C13 N12 C10 C8 0.000 0.000 0
LIG CONST_20 N12 C10 C8 C7 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
LIG plan-1 N1 0.020
LIG plan-1 N3 0.020
LIG plan-1 C6 0.020
LIG plan-1 HN1 0.020
LIG plan-1 C4 0.020
LIG plan-1 C5 0.020
LIG plan-1 C21 0.020
LIG plan-1 C17 0.020
LIG plan-1 C7 0.020
LIG plan-1 C20 0.020
LIG plan-1 C22 0.020
LIG plan-1 C24 0.020
LIG plan-1 HC22 0.020
LIG plan-1 C26 0.020
LIG plan-1 HC24 0.020
LIG plan-1 C28 0.020
LIG plan-1 HC26 0.020
LIG plan-1 HC28 0.020
LIG plan-2 C7 0.020
LIG plan-2 C6 0.020
LIG plan-2 C8 0.020
LIG plan-2 C15 0.020
LIG plan-2 C10 0.020
LIG plan-2 N12 0.020
LIG plan-2 C13 0.020
LIG plan-2 HC8 0.020
LIG plan-2 HC10 0.020
LIG plan-2 HC13 0.020
LIG plan-2 HC15 0.020
# ------------------------------------------------------
|
