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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
761 761 '3-(OXALYL-AMINO)-NAPHTHALENE-2-CARBO' non-polymer 26 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_761
#
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
761 O25 O OC -0.500 0.000 0.000 0.000
761 C23 C C 0.000 -1.121 0.291 0.473
761 O24 O OC -0.500 -1.205 0.814 1.607
761 C21 C C 0.000 -2.359 0.015 -0.315
761 O22 O O 0.000 -2.277 -0.493 -1.414
761 N20 N NH1 0.000 -3.566 0.328 0.195
761 H20 H H 0.000 -3.641 0.665 1.144
761 C12 C CR6 0.000 -4.709 0.186 -0.587
761 C11 C CR16 0.000 -4.611 0.251 -1.947
761 H111 H H 0.000 -3.646 0.411 -2.413
761 C3 C CR66 0.000 -5.760 0.109 -2.741
761 C2 C CR16 0.000 -5.682 0.171 -4.144
761 H21 H H 0.000 -4.727 0.331 -4.629
761 C13 C CR6 0.000 -5.959 -0.029 0.036
761 C17 C C 0.000 -6.044 -0.096 1.506
761 O19 O OC -0.500 -7.133 -0.367 2.058
761 O18 O OC -0.500 -5.026 0.119 2.201
761 C14 C CR16 0.000 -7.107 -0.165 -0.727
761 H141 H H 0.000 -8.066 -0.319 -0.247
761 C4 C CR66 0.000 -7.021 -0.101 -2.125
761 C5 C CR16 0.000 -8.166 -0.242 -2.930
761 H51 H H 0.000 -9.135 -0.404 -2.473
761 C6 C CR16 0.000 -8.051 -0.176 -4.284
761 H61 H H 0.000 -8.935 -0.285 -4.900
761 C1 C CR16 0.000 -6.813 0.030 -4.889
761 H11 H H 0.000 -6.749 0.077 -5.969
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
761 O25 n/a C23 START
761 C23 O25 C21 .
761 O24 C23 . .
761 C21 C23 N20 .
761 O22 C21 . .
761 N20 C21 C12 .
761 H20 N20 . .
761 C12 N20 C13 .
761 C11 C12 C3 .
761 H111 C11 . .
761 C3 C11 C2 .
761 C2 C3 H21 .
761 H21 C2 . .
761 C13 C12 C14 .
761 C17 C13 O18 .
761 O19 C17 . .
761 O18 C17 . .
761 C14 C13 C4 .
761 H141 C14 . .
761 C4 C14 C5 .
761 C5 C4 C6 .
761 H51 C5 . .
761 C6 C5 C1 .
761 H61 C6 . .
761 C1 C6 H11 .
761 H11 C1 . END
761 C1 C2 . ADD
761 C3 C4 . 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
761 C1 C2 double 1.390 0.020
761 C1 C6 single 1.390 0.020
761 H11 C1 single 1.083 0.020
761 C2 C3 single 1.390 0.020
761 H21 C2 single 1.083 0.020
761 C3 C4 double 1.490 0.020
761 C3 C11 single 1.390 0.020
761 C5 C4 single 1.390 0.020
761 C4 C14 single 1.390 0.020
761 C6 C5 double 1.390 0.020
761 H51 C5 single 1.083 0.020
761 H61 C6 single 1.083 0.020
761 C11 C12 double 1.390 0.020
761 H111 C11 single 1.083 0.020
761 C13 C12 single 1.487 0.020
761 C12 N20 single 1.350 0.020
761 C14 C13 double 1.390 0.020
761 C17 C13 single 1.500 0.020
761 H141 C14 single 1.083 0.020
761 O18 C17 deloc 1.250 0.020
761 O19 C17 deloc 1.250 0.020
761 N20 C21 single 1.330 0.020
761 H20 N20 single 1.010 0.020
761 O22 C21 double 1.220 0.020
761 C21 C23 single 1.460 0.020
761 O24 C23 deloc 1.250 0.020
761 C23 O25 deloc 1.250 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
761 O25 C23 O24 123.000 3.000
761 O25 C23 C21 120.000 3.000
761 O24 C23 C21 120.000 3.000
761 C23 C21 O22 120.500 3.000
761 C23 C21 N20 120.000 3.000
761 O22 C21 N20 123.000 3.000
761 C21 N20 H20 120.000 3.000
761 C21 N20 C12 120.000 3.000
761 H20 N20 C12 120.000 3.000
761 N20 C12 C11 120.000 3.000
761 N20 C12 C13 120.000 3.000
761 C11 C12 C13 120.000 3.000
761 C12 C11 H111 120.000 3.000
761 C12 C11 C3 120.000 3.000
761 H111 C11 C3 120.000 3.000
761 C11 C3 C2 120.000 3.000
761 C11 C3 C4 120.000 3.000
761 C2 C3 C4 120.000 3.000
761 C3 C2 H21 120.000 3.000
761 C3 C2 C1 120.000 3.000
761 H21 C2 C1 120.000 3.000
761 C12 C13 C17 120.000 3.000
761 C12 C13 C14 120.000 3.000
761 C17 C13 C14 120.000 3.000
761 C13 C17 O19 120.000 3.000
761 C13 C17 O18 120.000 3.000
761 O19 C17 O18 123.000 3.000
761 C13 C14 H141 120.000 3.000
761 C13 C14 C4 120.000 3.000
761 H141 C14 C4 120.000 3.000
761 C14 C4 C5 120.000 3.000
761 C14 C4 C3 120.000 3.000
761 C5 C4 C3 120.000 3.000
761 C4 C5 H51 120.000 3.000
761 C4 C5 C6 120.000 3.000
761 H51 C5 C6 120.000 3.000
761 C5 C6 H61 120.000 3.000
761 C5 C6 C1 120.000 3.000
761 H61 C6 C1 120.000 3.000
761 C6 C1 H11 120.000 3.000
761 C6 C1 C2 120.000 3.000
761 H11 C1 C2 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
761 var_1 O25 C23 C21 N20 179.989 20.000 1
761 CONST_1 C23 C21 N20 C12 180.000 0.000 0
761 var_2 C21 N20 C12 C13 154.038 20.000 1
761 CONST_2 N20 C12 C11 C3 180.000 0.000 0
761 CONST_3 C12 C11 C3 C2 180.000 0.000 0
761 CONST_4 C11 C3 C4 C14 0.000 0.000 0
761 CONST_5 C11 C3 C2 C1 180.000 0.000 0
761 CONST_6 N20 C12 C13 C14 180.000 0.000 0
761 var_3 C12 C13 C17 O18 4.329 20.000 1
761 CONST_7 C12 C13 C14 C4 0.000 0.000 0
761 CONST_8 C13 C14 C4 C5 180.000 0.000 0
761 CONST_9 C14 C4 C5 C6 180.000 0.000 0
761 CONST_10 C4 C5 C6 C1 0.000 0.000 0
761 CONST_11 C5 C6 C1 C2 0.000 0.000 0
761 CONST_12 C6 C1 C2 C3 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
761 plan-1 C1 0.020
761 plan-1 C2 0.020
761 plan-1 C6 0.020
761 plan-1 H11 0.020
761 plan-1 C5 0.020
761 plan-1 C3 0.020
761 plan-1 H21 0.020
761 plan-1 C4 0.020
761 plan-1 C11 0.020
761 plan-1 C12 0.020
761 plan-1 C13 0.020
761 plan-1 C14 0.020
761 plan-1 H51 0.020
761 plan-1 H61 0.020
761 plan-1 H111 0.020
761 plan-1 N20 0.020
761 plan-1 C17 0.020
761 plan-1 H141 0.020
761 plan-1 H20 0.020
761 plan-2 C17 0.020
761 plan-2 C13 0.020
761 plan-2 O18 0.020
761 plan-2 O19 0.020
761 plan-3 N20 0.020
761 plan-3 C12 0.020
761 plan-3 C21 0.020
761 plan-3 H20 0.020
761 plan-4 C21 0.020
761 plan-4 N20 0.020
761 plan-4 O22 0.020
761 plan-4 C23 0.020
761 plan-4 H20 0.020
761 plan-5 C23 0.020
761 plan-5 C21 0.020
761 plan-5 O24 0.020
761 plan-5 O25 0.020
# ------------------------------------------------------
|
