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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
968 968 '2-[(7-HYDROXY-NAPHTHALEN-1-YL)-OXALY' non-polymer 37 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_968
#
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
968 O35 O OC -0.500 0.000 0.000 0.000
968 C33 C C 0.000 -1.211 0.218 0.226
968 O34 O OC -0.500 -2.027 0.255 -0.722
968 C28 C CR6 0.000 -1.675 0.433 1.607
968 C27 C CR16 0.000 -0.753 0.521 2.653
968 H27 H H 0.000 0.307 0.432 2.450
968 C26 C CR16 0.000 -1.195 0.723 3.943
968 H26 H H 0.000 -0.480 0.786 4.753
968 C25 C CR16 0.000 -2.550 0.844 4.209
968 H25 H H 0.000 -2.887 1.001 5.226
968 C24 C CR16 0.000 -3.472 0.765 3.185
968 H24 H H 0.000 -4.528 0.860 3.401
968 C19 C CR6 0.000 -3.046 0.563 1.878
968 N17 N N 0.000 -3.976 0.483 0.845
968 C18 C C 0.000 -4.232 1.567 0.086
968 O23 O O 0.000 -3.652 2.612 0.303
968 C20 C C 0.000 -5.225 1.482 -1.023
968 O22 O OC -0.500 -5.823 0.406 -1.247
968 O21 O OC -0.500 -5.463 2.488 -1.728
968 C13 C CR6 0.000 -4.640 -0.716 0.595
968 C4 C CR66 0.000 -5.922 -0.947 1.139
968 C5 C CR16 0.000 -6.558 0.017 1.935
968 H5 H H 0.000 -6.069 0.962 2.140
968 C6 C CR6 0.000 -7.796 -0.241 2.449
968 O36 O OH1 0.000 -8.410 0.692 3.224
968 H36 H H 0.000 -8.173 0.548 4.150
968 C1 C CR16 0.000 -8.444 -1.451 2.187
968 H1 H H 0.000 -9.427 -1.632 2.603
968 C2 C CR16 0.000 -7.856 -2.404 1.415
968 H2 H H 0.000 -8.369 -3.338 1.218
968 C3 C CR66 0.000 -6.578 -2.173 0.874
968 C10 C CR16 0.000 -5.944 -3.138 0.072
968 H10 H H 0.000 -6.438 -4.078 -0.137
968 C11 C CR16 0.000 -4.708 -2.889 -0.441
968 H11 H H 0.000 -4.227 -3.638 -1.058
968 C12 C CR16 0.000 -4.052 -1.687 -0.186
968 H12 H H 0.000 -3.069 -1.514 -0.607
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
968 O35 n/a C33 START
968 C33 O35 C28 .
968 O34 C33 . .
968 C28 C33 C19 .
968 C27 C28 C26 .
968 H27 C27 . .
968 C26 C27 C25 .
968 H26 C26 . .
968 C25 C26 C24 .
968 H25 C25 . .
968 C24 C25 H24 .
968 H24 C24 . .
968 C19 C28 N17 .
968 N17 C19 C13 .
968 C18 N17 C20 .
968 O23 C18 . .
968 C20 C18 O21 .
968 O22 C20 . .
968 O21 C20 . .
968 C13 N17 C4 .
968 C4 C13 C3 .
968 C5 C4 C6 .
968 H5 C5 . .
968 C6 C5 C1 .
968 O36 C6 H36 .
968 H36 O36 . .
968 C1 C6 C2 .
968 H1 C1 . .
968 C2 C1 H2 .
968 H2 C2 . .
968 C3 C4 C10 .
968 C10 C3 C11 .
968 H10 C10 . .
968 C11 C10 C12 .
968 H11 C11 . .
968 C12 C11 H12 .
968 H12 C12 . END
968 C19 C24 . ADD
968 C13 C12 . ADD
968 C3 C2 . 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
968 O21 C20 deloc 1.250 0.020
968 O22 C20 deloc 1.250 0.020
968 C20 C18 single 1.460 0.020
968 O23 C18 double 1.220 0.020
968 C18 N17 single 1.330 0.020
968 N17 C19 single 1.400 0.020
968 C13 N17 single 1.400 0.020
968 C19 C24 double 1.390 0.020
968 C19 C28 single 1.487 0.020
968 C24 C25 single 1.390 0.020
968 H24 C24 single 1.083 0.020
968 C25 C26 double 1.390 0.020
968 H25 C25 single 1.083 0.020
968 C26 C27 single 1.390 0.020
968 H26 C26 single 1.083 0.020
968 C27 C28 double 1.390 0.020
968 H27 C27 single 1.083 0.020
968 C28 C33 single 1.500 0.020
968 O34 C33 deloc 1.250 0.020
968 C33 O35 deloc 1.250 0.020
968 C13 C12 double 1.390 0.020
968 C4 C13 single 1.490 0.020
968 C12 C11 single 1.390 0.020
968 H12 C12 single 1.083 0.020
968 C11 C10 double 1.390 0.020
968 H11 C11 single 1.083 0.020
968 C10 C3 single 1.390 0.020
968 H10 C10 single 1.083 0.020
968 C3 C2 double 1.390 0.020
968 C3 C4 single 1.490 0.020
968 C2 C1 single 1.390 0.020
968 H2 C2 single 1.083 0.020
968 C1 C6 double 1.390 0.020
968 H1 C1 single 1.083 0.020
968 O36 C6 single 1.362 0.020
968 C6 C5 single 1.390 0.020
968 H36 O36 single 0.967 0.020
968 C5 C4 double 1.390 0.020
968 H5 C5 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
968 O35 C33 O34 123.000 3.000
968 O35 C33 C28 120.000 3.000
968 O34 C33 C28 120.000 3.000
968 C33 C28 C27 120.000 3.000
968 C33 C28 C19 120.000 3.000
968 C27 C28 C19 120.000 3.000
968 C28 C27 H27 120.000 3.000
968 C28 C27 C26 120.000 3.000
968 H27 C27 C26 120.000 3.000
968 C27 C26 H26 120.000 3.000
968 C27 C26 C25 120.000 3.000
968 H26 C26 C25 120.000 3.000
968 C26 C25 H25 120.000 3.000
968 C26 C25 C24 120.000 3.000
968 H25 C25 C24 120.000 3.000
968 C25 C24 H24 120.000 3.000
968 C25 C24 C19 120.000 3.000
968 H24 C24 C19 120.000 3.000
968 C28 C19 N17 120.000 3.000
968 C28 C19 C24 120.000 3.000
968 N17 C19 C24 120.000 3.000
968 C19 N17 C18 120.000 3.000
968 C19 N17 C13 120.000 3.000
968 C18 N17 C13 120.000 3.000
968 N17 C18 O23 123.000 3.000
968 N17 C18 C20 116.500 3.000
968 O23 C18 C20 120.500 3.000
968 C18 C20 O22 120.000 3.000
968 C18 C20 O21 120.000 3.000
968 O22 C20 O21 123.000 3.000
968 N17 C13 C4 120.000 3.000
968 N17 C13 C12 120.000 3.000
968 C4 C13 C12 120.000 3.000
968 C13 C4 C5 120.000 3.000
968 C13 C4 C3 120.000 3.000
968 C5 C4 C3 120.000 3.000
968 C4 C5 H5 120.000 3.000
968 C4 C5 C6 120.000 3.000
968 H5 C5 C6 120.000 3.000
968 C5 C6 O36 120.000 3.000
968 C5 C6 C1 120.000 3.000
968 O36 C6 C1 120.000 3.000
968 C6 O36 H36 109.470 3.000
968 C6 C1 H1 120.000 3.000
968 C6 C1 C2 120.000 3.000
968 H1 C1 C2 120.000 3.000
968 C1 C2 H2 120.000 3.000
968 C1 C2 C3 120.000 3.000
968 H2 C2 C3 120.000 3.000
968 C4 C3 C10 120.000 3.000
968 C4 C3 C2 120.000 3.000
968 C10 C3 C2 120.000 3.000
968 C3 C10 H10 120.000 3.000
968 C3 C10 C11 120.000 3.000
968 H10 C10 C11 120.000 3.000
968 C10 C11 H11 120.000 3.000
968 C10 C11 C12 120.000 3.000
968 H11 C11 C12 120.000 3.000
968 C11 C12 H12 120.000 3.000
968 C11 C12 C13 120.000 3.000
968 H12 C12 C13 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
968 var_1 O35 C33 C28 C19 -174.469 20.000 1
968 CONST_1 C33 C28 C27 C26 180.000 0.000 0
968 CONST_2 C28 C27 C26 C25 0.000 0.000 0
968 CONST_3 C27 C26 C25 C24 0.000 0.000 0
968 CONST_4 C26 C25 C24 C19 0.000 0.000 0
968 CONST_5 C33 C28 C19 N17 0.000 0.000 0
968 CONST_6 C28 C19 C24 C25 0.000 0.000 0
968 var_2 C28 C19 N17 C13 97.653 20.000 1
968 CONST_7 C19 N17 C18 C20 180.000 0.000 0
968 var_3 N17 C18 C20 O21 -179.954 20.000 1
968 var_4 C19 N17 C13 C4 95.891 20.000 1
968 CONST_8 N17 C13 C12 C11 180.000 0.000 0
968 CONST_9 N17 C13 C4 C3 180.000 0.000 0
968 CONST_10 C13 C4 C5 C6 180.000 0.000 0
968 CONST_11 C4 C5 C6 C1 0.000 0.000 0
968 var_5 C5 C6 O36 H36 -90.190 20.000 1
968 CONST_12 C5 C6 C1 C2 0.000 0.000 0
968 CONST_13 C6 C1 C2 C3 0.000 0.000 0
968 CONST_14 C13 C4 C3 C10 0.000 0.000 0
968 CONST_15 C4 C3 C2 C1 0.000 0.000 0
968 CONST_16 C4 C3 C10 C11 0.000 0.000 0
968 CONST_17 C3 C10 C11 C12 0.000 0.000 0
968 CONST_18 C10 C11 C12 C13 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
968 plan-1 C20 0.020
968 plan-1 O21 0.020
968 plan-1 O22 0.020
968 plan-1 C18 0.020
968 plan-2 C18 0.020
968 plan-2 C20 0.020
968 plan-2 O23 0.020
968 plan-2 N17 0.020
968 plan-3 N17 0.020
968 plan-3 C18 0.020
968 plan-3 C19 0.020
968 plan-3 C13 0.020
968 plan-4 C19 0.020
968 plan-4 N17 0.020
968 plan-4 C24 0.020
968 plan-4 C28 0.020
968 plan-4 C25 0.020
968 plan-4 C26 0.020
968 plan-4 C27 0.020
968 plan-4 H24 0.020
968 plan-4 H25 0.020
968 plan-4 H26 0.020
968 plan-4 H27 0.020
968 plan-4 C33 0.020
968 plan-5 C33 0.020
968 plan-5 C28 0.020
968 plan-5 O34 0.020
968 plan-5 O35 0.020
968 plan-6 C13 0.020
968 plan-6 N17 0.020
968 plan-6 C12 0.020
968 plan-6 C4 0.020
968 plan-6 C11 0.020
968 plan-6 C10 0.020
968 plan-6 H12 0.020
968 plan-6 H11 0.020
968 plan-6 C3 0.020
968 plan-6 H10 0.020
968 plan-6 C2 0.020
968 plan-6 C1 0.020
968 plan-6 C6 0.020
968 plan-6 C5 0.020
968 plan-6 H2 0.020
968 plan-6 H1 0.020
968 plan-6 O36 0.020
968 plan-6 H5 0.020
# ------------------------------------------------------
|
