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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
UI2 UI2 '8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2' non-polymer 33 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UI2
#
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
UI2 N29 N N 0.000 0.000 0.000 0.000
UI2 H29 H H 0.000 -0.749 0.574 0.184
UI2 C28 C C 0.000 -0.170 -1.276 -0.204
UI2 N30 N NH2 0.000 0.916 -2.082 -0.467
UI2 H302 H H 0.000 0.798 -3.081 -0.629
UI2 H301 H H 0.000 1.857 -1.694 -0.506
UI2 C12 C CR6 0.000 -1.529 -1.858 -0.154
UI2 C11 C CR16 0.000 -1.706 -3.235 -0.375
UI2 H11 H H 0.000 -0.845 -3.859 -0.580
UI2 C10 C CR16 0.000 -2.943 -3.793 -0.333
UI2 H10 H H 0.000 -3.064 -4.855 -0.506
UI2 C3 C CR66 0.000 -4.069 -2.991 -0.066
UI2 C2 C CR16 0.000 -5.357 -3.548 -0.018
UI2 H2 H H 0.000 -5.495 -4.608 -0.188
UI2 C13 C CR16 0.000 -2.616 -1.045 0.117
UI2 H13 H H 0.000 -2.474 0.014 0.295
UI2 C4 C CR66 0.000 -3.901 -1.602 0.158
UI2 C5 C CR6 0.000 -5.034 -0.802 0.425
UI2 C6 C CR16 0.000 -6.282 -1.388 0.463
UI2 H6 H H 0.000 -7.154 -0.779 0.668
UI2 C1 C CR16 0.000 -6.433 -2.753 0.242
UI2 H1 H H 0.000 -7.422 -3.192 0.278
UI2 N17 N NH1 0.000 -4.893 0.566 0.648
UI2 H17 H H 0.000 -4.063 0.920 1.101
UI2 C18 C CR6 0.000 -5.892 1.440 0.250
UI2 N23 N NRD6 0.000 -6.916 0.974 -0.451
UI2 C22 C CR16 0.000 -7.889 1.781 -0.842
UI2 H22 H H 0.000 -8.727 1.393 -1.408
UI2 C21 C CR16 0.000 -7.823 3.127 -0.520
UI2 H21 H H 0.000 -8.604 3.810 -0.831
UI2 C20 C CR16 0.000 -6.734 3.581 0.210
UI2 H20 H H 0.000 -6.652 4.627 0.478
UI2 N19 N NRD6 0.000 -5.798 2.721 0.574
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
UI2 N29 n/a C28 START
UI2 H29 N29 . .
UI2 C28 N29 C12 .
UI2 N30 C28 H301 .
UI2 H302 N30 . .
UI2 H301 N30 . .
UI2 C12 C28 C13 .
UI2 C11 C12 C10 .
UI2 H11 C11 . .
UI2 C10 C11 C3 .
UI2 H10 C10 . .
UI2 C3 C10 C2 .
UI2 C2 C3 H2 .
UI2 H2 C2 . .
UI2 C13 C12 C4 .
UI2 H13 C13 . .
UI2 C4 C13 C5 .
UI2 C5 C4 N17 .
UI2 C6 C5 C1 .
UI2 H6 C6 . .
UI2 C1 C6 H1 .
UI2 H1 C1 . .
UI2 N17 C5 C18 .
UI2 H17 N17 . .
UI2 C18 N17 N23 .
UI2 N23 C18 C22 .
UI2 C22 N23 C21 .
UI2 H22 C22 . .
UI2 C21 C22 C20 .
UI2 H21 C21 . .
UI2 C20 C21 N19 .
UI2 H20 C20 . .
UI2 N19 C20 . END
UI2 C1 C2 . ADD
UI2 C3 C4 . ADD
UI2 C18 N19 . 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
UI2 C1 C2 double 1.390 0.020
UI2 C1 C6 single 1.390 0.020
UI2 H1 C1 single 1.083 0.020
UI2 C2 C3 single 1.390 0.020
UI2 H2 C2 single 1.083 0.020
UI2 C3 C4 double 1.490 0.020
UI2 C3 C10 single 1.390 0.020
UI2 C5 C4 single 1.490 0.020
UI2 C4 C13 single 1.390 0.020
UI2 C6 C5 double 1.390 0.020
UI2 N17 C5 single 1.350 0.020
UI2 H6 C6 single 1.083 0.020
UI2 C10 C11 double 1.390 0.020
UI2 H10 C10 single 1.083 0.020
UI2 C11 C12 single 1.390 0.020
UI2 H11 C11 single 1.083 0.020
UI2 C13 C12 double 1.390 0.020
UI2 C12 C28 single 1.500 0.020
UI2 H13 C13 single 1.083 0.020
UI2 C18 N17 single 1.350 0.020
UI2 H17 N17 single 1.010 0.020
UI2 C18 N19 single 1.350 0.020
UI2 N23 C18 double 1.350 0.020
UI2 N19 C20 double 1.337 0.020
UI2 C20 C21 single 1.390 0.020
UI2 H20 C20 single 1.083 0.020
UI2 C21 C22 double 1.390 0.020
UI2 H21 C21 single 1.083 0.020
UI2 C22 N23 single 1.337 0.020
UI2 H22 C22 single 1.083 0.020
UI2 C28 N29 double 1.260 0.020
UI2 N30 C28 single 1.332 0.020
UI2 H29 N29 single 0.954 0.020
UI2 H301 N30 single 1.010 0.020
UI2 H302 N30 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
UI2 H29 N29 C28 120.000 3.000
UI2 N29 C28 N30 120.000 3.000
UI2 N29 C28 C12 120.000 3.000
UI2 N30 C28 C12 120.000 3.000
UI2 C28 N30 H302 120.000 3.000
UI2 C28 N30 H301 120.000 3.000
UI2 H302 N30 H301 120.000 3.000
UI2 C28 C12 C11 120.000 3.000
UI2 C28 C12 C13 120.000 3.000
UI2 C11 C12 C13 120.000 3.000
UI2 C12 C11 H11 120.000 3.000
UI2 C12 C11 C10 120.000 3.000
UI2 H11 C11 C10 120.000 3.000
UI2 C11 C10 H10 120.000 3.000
UI2 C11 C10 C3 120.000 3.000
UI2 H10 C10 C3 120.000 3.000
UI2 C10 C3 C2 120.000 3.000
UI2 C10 C3 C4 120.000 3.000
UI2 C2 C3 C4 120.000 3.000
UI2 C3 C2 H2 120.000 3.000
UI2 C3 C2 C1 120.000 3.000
UI2 H2 C2 C1 120.000 3.000
UI2 C12 C13 H13 120.000 3.000
UI2 C12 C13 C4 120.000 3.000
UI2 H13 C13 C4 120.000 3.000
UI2 C13 C4 C5 120.000 3.000
UI2 C13 C4 C3 120.000 3.000
UI2 C5 C4 C3 120.000 3.000
UI2 C4 C5 C6 120.000 3.000
UI2 C4 C5 N17 120.000 3.000
UI2 C6 C5 N17 120.000 3.000
UI2 C5 C6 H6 120.000 3.000
UI2 C5 C6 C1 120.000 3.000
UI2 H6 C6 C1 120.000 3.000
UI2 C6 C1 H1 120.000 3.000
UI2 C6 C1 C2 120.000 3.000
UI2 H1 C1 C2 120.000 3.000
UI2 C5 N17 H17 120.000 3.000
UI2 C5 N17 C18 120.000 3.000
UI2 H17 N17 C18 120.000 3.000
UI2 N17 C18 N23 120.000 3.000
UI2 N17 C18 N19 120.000 3.000
UI2 N23 C18 N19 120.000 3.000
UI2 C18 N23 C22 120.000 3.000
UI2 N23 C22 H22 120.000 3.000
UI2 N23 C22 C21 120.000 3.000
UI2 H22 C22 C21 120.000 3.000
UI2 C22 C21 H21 120.000 3.000
UI2 C22 C21 C20 120.000 3.000
UI2 H21 C21 C20 120.000 3.000
UI2 C21 C20 H20 120.000 3.000
UI2 C21 C20 N19 120.000 3.000
UI2 H20 C20 N19 120.000 3.000
UI2 C20 N19 C18 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
UI2 CONST_1 H29 N29 C28 C12 0.000 0.000 0
UI2 CONST_2 N29 C28 N30 H301 0.000 0.000 0
UI2 var_1 N29 C28 C12 C13 -0.342 20.000 1
UI2 CONST_3 C28 C12 C11 C10 180.000 0.000 0
UI2 CONST_4 C12 C11 C10 C3 0.000 0.000 0
UI2 CONST_5 C11 C10 C3 C2 180.000 0.000 0
UI2 CONST_6 C10 C3 C4 C13 0.000 0.000 0
UI2 CONST_7 C10 C3 C2 C1 180.000 0.000 0
UI2 CONST_8 C28 C12 C13 C4 180.000 0.000 0
UI2 CONST_9 C12 C13 C4 C5 180.000 0.000 0
UI2 CONST_10 C13 C4 C5 N17 0.000 0.000 0
UI2 CONST_11 C4 C5 C6 C1 0.000 0.000 0
UI2 CONST_12 C5 C6 C1 C2 0.000 0.000 0
UI2 CONST_13 C6 C1 C2 C3 0.000 0.000 0
UI2 var_2 C4 C5 N17 C18 147.240 20.000 1
UI2 var_3 C5 N17 C18 N23 -6.221 20.000 1
UI2 CONST_14 N17 C18 N19 C20 180.000 0.000 0
UI2 CONST_15 N17 C18 N23 C22 180.000 0.000 0
UI2 CONST_16 C18 N23 C22 C21 0.000 0.000 0
UI2 CONST_17 N23 C22 C21 C20 0.000 0.000 0
UI2 CONST_18 C22 C21 C20 N19 0.000 0.000 0
UI2 CONST_19 C21 C20 N19 C18 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
UI2 plan-1 C1 0.020
UI2 plan-1 C2 0.020
UI2 plan-1 C6 0.020
UI2 plan-1 H1 0.020
UI2 plan-1 C5 0.020
UI2 plan-1 C3 0.020
UI2 plan-1 H2 0.020
UI2 plan-1 C4 0.020
UI2 plan-1 C10 0.020
UI2 plan-1 C11 0.020
UI2 plan-1 C12 0.020
UI2 plan-1 C13 0.020
UI2 plan-1 N17 0.020
UI2 plan-1 H6 0.020
UI2 plan-1 H10 0.020
UI2 plan-1 H11 0.020
UI2 plan-1 C28 0.020
UI2 plan-1 H13 0.020
UI2 plan-1 H17 0.020
UI2 plan-2 N17 0.020
UI2 plan-2 C5 0.020
UI2 plan-2 C18 0.020
UI2 plan-2 H17 0.020
UI2 plan-3 C18 0.020
UI2 plan-3 N17 0.020
UI2 plan-3 N19 0.020
UI2 plan-3 N23 0.020
UI2 plan-3 C20 0.020
UI2 plan-3 C21 0.020
UI2 plan-3 C22 0.020
UI2 plan-3 H20 0.020
UI2 plan-3 H21 0.020
UI2 plan-3 H22 0.020
UI2 plan-3 H17 0.020
UI2 plan-4 C28 0.020
UI2 plan-4 C12 0.020
UI2 plan-4 N29 0.020
UI2 plan-4 N30 0.020
UI2 plan-4 H29 0.020
UI2 plan-4 H302 0.020
UI2 plan-4 H301 0.020
UI2 plan-5 N30 0.020
UI2 plan-5 C28 0.020
UI2 plan-5 H301 0.020
UI2 plan-5 H302 0.020
# ------------------------------------------------------
|
