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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
2T0 2T0 '2-amino-4,5-dihydronaphtho[1,2-d][1,' non-polymer 28 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T0
#
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
2T0 O28 O OP -0.666 0.000 0.000 0.000
2T0 P8 P P 0.000 -1.421 0.361 -0.375
2T0 O26 O OP -0.666 -2.054 -0.795 -1.118
2T0 O27 O OP -0.666 -1.412 1.587 -1.262
2T0 O18 O O2 0.000 -2.267 0.669 0.959
2T0 C1 C CR6 0.000 -3.531 1.108 0.722
2T0 C6 C CR16 0.000 -4.574 0.200 0.613
2T0 H6 H H 0.000 -4.388 -0.861 0.723
2T0 C52 C CR6 0.000 -5.856 0.664 0.361
2T0 C10 C CR5 0.000 -6.998 -0.283 0.186
2T0 N13 N NRD5 0.000 -7.027 -1.573 0.522
2T0 C12 C CR5 0.000 -8.127 -2.223 0.301
2T0 N14 N NH2 0.000 -8.335 -3.562 0.589
2T0 HN1A H H 0.000 -7.597 -4.120 1.009
2T0 HN14 H H 0.000 -9.228 -4.001 0.385
2T0 S11 S S2 0.000 -9.314 -1.141 -0.422
2T0 C9 C CR5 0.000 -8.155 0.173 -0.366
2T0 C20 C CH2 0.000 -8.336 1.591 -0.846
2T0 H20 H H 0.000 -9.392 1.862 -0.784
2T0 H7 H H 0.000 -8.002 1.666 -1.884
2T0 C21 C CH2 0.000 -7.513 2.538 0.025
2T0 H21 H H 0.000 -8.017 2.640 0.988
2T0 H9 H H 0.000 -7.476 3.511 -0.470
2T0 C4 C CR6 0.000 -6.114 2.030 0.241
2T0 C3 C CR16 0.000 -5.065 2.924 0.351
2T0 H3 H H 0.000 -5.250 3.987 0.254
2T0 C2 C CR16 0.000 -3.782 2.467 0.585
2T0 H2 H H 0.000 -2.966 3.175 0.662
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
2T0 O28 n/a P8 START
2T0 P8 O28 O18 .
2T0 O26 P8 . .
2T0 O27 P8 . .
2T0 O18 P8 C1 .
2T0 C1 O18 C6 .
2T0 C6 C1 C52 .
2T0 H6 C6 . .
2T0 C52 C6 C10 .
2T0 C10 C52 N13 .
2T0 N13 C10 C12 .
2T0 C12 N13 S11 .
2T0 N14 C12 HN14 .
2T0 HN1A N14 . .
2T0 HN14 N14 . .
2T0 S11 C12 C9 .
2T0 C9 S11 C20 .
2T0 C20 C9 C21 .
2T0 H20 C20 . .
2T0 H7 C20 . .
2T0 C21 C20 C4 .
2T0 H21 C21 . .
2T0 H9 C21 . .
2T0 C4 C21 C3 .
2T0 C3 C4 C2 .
2T0 H3 C3 . .
2T0 C2 C3 H2 .
2T0 H2 C2 . END
2T0 C1 C2 . ADD
2T0 C4 C52 . ADD
2T0 C9 C10 . 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
2T0 C6 C1 double 1.390 0.020
2T0 C1 C2 single 1.390 0.020
2T0 C2 C3 double 1.390 0.020
2T0 C3 C4 single 1.390 0.020
2T0 C4 C21 single 1.511 0.020
2T0 C4 C52 double 1.487 0.020
2T0 C10 C52 single 1.490 0.020
2T0 C52 C6 single 1.390 0.020
2T0 O26 P8 deloc 1.510 0.020
2T0 C9 S11 single 1.745 0.020
2T0 C9 C10 double 1.490 0.020
2T0 N13 C10 single 1.350 0.020
2T0 S11 C12 single 1.745 0.020
2T0 N14 C12 single 1.355 0.020
2T0 C12 N13 double 1.350 0.020
2T0 C1 O18 single 1.370 0.020
2T0 O18 P8 single 1.610 0.020
2T0 C20 C9 single 1.510 0.020
2T0 C21 C20 single 1.524 0.020
2T0 O27 P8 deloc 1.510 0.020
2T0 P8 O28 deloc 1.510 0.020
2T0 H2 C2 single 1.083 0.020
2T0 H3 C3 single 1.083 0.020
2T0 H6 C6 single 1.083 0.020
2T0 HN14 N14 single 1.010 0.020
2T0 HN1A N14 single 1.010 0.020
2T0 H20 C20 single 1.092 0.020
2T0 H7 C20 single 1.092 0.020
2T0 H21 C21 single 1.092 0.020
2T0 H9 C21 single 1.092 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
2T0 O28 P8 O26 119.900 3.000
2T0 O28 P8 O27 119.900 3.000
2T0 O28 P8 O18 108.200 3.000
2T0 O26 P8 O27 119.900 3.000
2T0 O26 P8 O18 108.200 3.000
2T0 O27 P8 O18 108.200 3.000
2T0 P8 O18 C1 120.000 3.000
2T0 O18 C1 C6 120.000 3.000
2T0 O18 C1 C2 120.000 3.000
2T0 C6 C1 C2 120.000 3.000
2T0 C1 C6 H6 120.000 3.000
2T0 C1 C6 C52 120.000 3.000
2T0 H6 C6 C52 120.000 3.000
2T0 C6 C52 C10 120.000 3.000
2T0 C6 C52 C4 120.000 3.000
2T0 C10 C52 C4 120.000 3.000
2T0 C52 C10 N13 126.000 3.000
2T0 C52 C10 C9 126.000 3.000
2T0 N13 C10 C9 108.000 3.000
2T0 C10 N13 C12 108.000 3.000
2T0 N13 C12 N14 108.000 3.000
2T0 N13 C12 S11 108.000 3.000
2T0 N14 C12 S11 108.000 3.000
2T0 C12 N14 HN1A 120.000 3.000
2T0 C12 N14 HN14 120.000 3.000
2T0 HN1A N14 HN14 120.000 3.000
2T0 C12 S11 C9 90.129 3.000
2T0 S11 C9 C20 108.000 3.000
2T0 S11 C9 C10 108.000 3.000
2T0 C20 C9 C10 126.000 3.000
2T0 C9 C20 H20 109.470 3.000
2T0 C9 C20 H7 109.470 3.000
2T0 C9 C20 C21 109.470 3.000
2T0 H20 C20 H7 107.900 3.000
2T0 H20 C20 C21 109.470 3.000
2T0 H7 C20 C21 109.470 3.000
2T0 C20 C21 H21 109.470 3.000
2T0 C20 C21 H9 109.470 3.000
2T0 C20 C21 C4 109.470 3.000
2T0 H21 C21 H9 107.900 3.000
2T0 H21 C21 C4 109.470 3.000
2T0 H9 C21 C4 109.470 3.000
2T0 C21 C4 C3 120.000 3.000
2T0 C21 C4 C52 120.000 3.000
2T0 C3 C4 C52 120.000 3.000
2T0 C4 C3 H3 120.000 3.000
2T0 C4 C3 C2 120.000 3.000
2T0 H3 C3 C2 120.000 3.000
2T0 C3 C2 H2 120.000 3.000
2T0 C3 C2 C1 120.000 3.000
2T0 H2 C2 C1 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
2T0 var_1 O28 P8 O18 C1 174.992 20.000 1
2T0 var_2 P8 O18 C1 C6 90.069 20.000 1
2T0 CONST_1 O18 C1 C2 C3 180.000 0.000 0
2T0 CONST_2 O18 C1 C6 C52 180.000 0.000 0
2T0 CONST_3 C1 C6 C52 C10 180.000 0.000 0
2T0 var_3 C6 C52 C10 N13 30.000 20.000 1
2T0 CONST_4 C52 C10 N13 C12 180.000 0.000 0
2T0 CONST_5 C10 N13 C12 S11 0.000 0.000 0
2T0 CONST_6 N13 C12 N14 HN14 -179.954 0.000 0
2T0 CONST_7 N13 C12 S11 C9 0.000 0.000 0
2T0 CONST_8 C12 S11 C9 C20 180.000 0.000 0
2T0 CONST_9 S11 C9 C10 C52 180.000 0.000 0
2T0 var_4 S11 C9 C20 C21 150.000 20.000 2
2T0 var_5 C9 C20 C21 C4 60.000 20.000 3
2T0 var_6 C20 C21 C4 C3 150.000 20.000 2
2T0 CONST_10 C21 C4 C52 C6 180.000 0.000 0
2T0 CONST_11 C21 C4 C3 C2 180.000 0.000 0
2T0 CONST_12 C4 C3 C2 C1 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
2T0 plan-1 C1 0.020
2T0 plan-1 C2 0.020
2T0 plan-1 C6 0.020
2T0 plan-1 O18 0.020
2T0 plan-1 C3 0.020
2T0 plan-1 C4 0.020
2T0 plan-1 C52 0.020
2T0 plan-1 H2 0.020
2T0 plan-1 H3 0.020
2T0 plan-1 C21 0.020
2T0 plan-1 C10 0.020
2T0 plan-1 H6 0.020
2T0 plan-2 C9 0.020
2T0 plan-2 C10 0.020
2T0 plan-2 S11 0.020
2T0 plan-2 C20 0.020
2T0 plan-2 C12 0.020
2T0 plan-2 N13 0.020
2T0 plan-2 C52 0.020
2T0 plan-2 N14 0.020
2T0 plan-2 HN1A 0.020
2T0 plan-2 HN14 0.020
2T0 plan-3 N14 0.020
2T0 plan-3 C12 0.020
2T0 plan-3 HN14 0.020
2T0 plan-3 HN1A 0.020
# ------------------------------------------------------
|
