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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
2T6 2T6 '{[(7-carbamoyl-8H-indeno[1,2-d][1,3]' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T6
#
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
2T6 O18 O O 0.000 0.000 0.000 0.000
2T6 C16 C C 0.000 -0.527 1.095 0.028
2T6 N17 N NH2 0.000 0.231 2.209 -0.024
2T6 HN1A H H 0.000 1.240 2.139 -0.086
2T6 HN17 H H 0.000 -0.203 3.125 -0.001
2T6 C6 C CR6 0.000 -1.996 1.207 0.119
2T6 C5 C CR16 0.000 -2.605 2.465 0.152
2T6 H5 H H 0.000 -1.998 3.361 0.109
2T6 C4 C CR16 0.000 -3.977 2.566 0.238
2T6 H4 H H 0.000 -4.445 3.543 0.264
2T6 C3 C CR6 0.000 -4.763 1.424 0.291
2T6 O13 O O2 0.000 -6.113 1.532 0.376
2T6 C14 C CH2 0.000 -6.658 2.853 0.404
2T6 H14 H H 0.000 -6.080 3.469 1.096
2T6 H14A H H 0.000 -7.697 2.810 0.737
2T6 P19 P P 0.000 -6.583 3.578 -1.267
2T6 O20 O OH1 0.000 -7.434 2.667 -2.286
2T6 HO20 H H 0.000 -8.379 2.528 -2.135
2T6 O21 O OH1 0.000 -7.195 5.066 -1.235
2T6 HO21 H H 0.000 -7.230 5.591 -2.046
2T6 O15 O O 0.000 -5.173 3.635 -1.717
2T6 C1 C CR56 0.000 -2.783 0.058 0.173
2T6 C7 C CH2 0.000 -2.450 -1.413 0.165
2T6 H7 H H 0.000 -1.829 -1.685 1.021
2T6 H7A H H 0.000 -1.941 -1.700 -0.758
2T6 C8 C CR55 0.000 -3.777 -2.131 0.254
2T6 S10 S S2 0.000 -4.499 -3.737 0.313
2T6 C11 C CR15 0.000 -6.057 -3.044 0.405
2T6 H11 H H 0.000 -6.980 -3.607 0.473
2T6 N12 N NRD5 0.000 -5.982 -1.764 0.383
2T6 C9 C CR55 0.000 -4.763 -1.211 0.303
2T6 C2 C CR56 0.000 -4.161 0.158 0.260
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
2T6 O18 n/a C16 START
2T6 C16 O18 C6 .
2T6 N17 C16 HN17 .
2T6 HN1A N17 . .
2T6 HN17 N17 . .
2T6 C6 C16 C1 .
2T6 C5 C6 C4 .
2T6 H5 C5 . .
2T6 C4 C5 C3 .
2T6 H4 C4 . .
2T6 C3 C4 O13 .
2T6 O13 C3 C14 .
2T6 C14 O13 P19 .
2T6 H14 C14 . .
2T6 H14A C14 . .
2T6 P19 C14 O15 .
2T6 O20 P19 HO20 .
2T6 HO20 O20 . .
2T6 O21 P19 HO21 .
2T6 HO21 O21 . .
2T6 O15 P19 . .
2T6 C1 C6 C7 .
2T6 C7 C1 C8 .
2T6 H7 C7 . .
2T6 H7A C7 . .
2T6 C8 C7 S10 .
2T6 S10 C8 C11 .
2T6 C11 S10 N12 .
2T6 H11 C11 . .
2T6 N12 C11 C9 .
2T6 C9 N12 C2 .
2T6 C2 C9 . END
2T6 C1 C2 . ADD
2T6 C2 C3 . ADD
2T6 C8 C9 . 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
2T6 C1 C2 double 1.490 0.020
2T6 C1 C6 single 1.490 0.020
2T6 C7 C1 single 1.457 0.020
2T6 C2 C3 single 1.490 0.020
2T6 C2 C9 single 1.390 0.020
2T6 C3 C4 double 1.390 0.020
2T6 O13 C3 single 1.370 0.020
2T6 C4 C5 single 1.390 0.020
2T6 C5 C6 double 1.390 0.020
2T6 C6 C16 single 1.500 0.020
2T6 C8 C7 single 1.457 0.020
2T6 C8 C9 double 1.390 0.020
2T6 S10 C8 single 1.695 0.020
2T6 C9 N12 single 1.397 0.020
2T6 C11 S10 single 1.745 0.020
2T6 N12 C11 double 1.350 0.020
2T6 C14 O13 single 1.426 0.020
2T6 P19 C14 single 1.812 0.020
2T6 O15 P19 double 1.480 0.020
2T6 N17 C16 single 1.332 0.020
2T6 C16 O18 double 1.220 0.020
2T6 O20 P19 single 1.610 0.020
2T6 O21 P19 single 1.610 0.020
2T6 H4 C4 single 1.083 0.020
2T6 H5 C5 single 1.083 0.020
2T6 H7 C7 single 1.092 0.020
2T6 H7A C7 single 1.092 0.020
2T6 H11 C11 single 1.083 0.020
2T6 H14 C14 single 1.092 0.020
2T6 H14A C14 single 1.092 0.020
2T6 HN17 N17 single 1.010 0.020
2T6 HN1A N17 single 1.010 0.020
2T6 HO20 O20 single 0.967 0.020
2T6 HO21 O21 single 0.967 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
2T6 O18 C16 N17 123.000 3.000
2T6 O18 C16 C6 120.500 3.000
2T6 N17 C16 C6 120.000 3.000
2T6 C16 N17 HN1A 120.000 3.000
2T6 C16 N17 HN17 120.000 3.000
2T6 HN1A N17 HN17 120.000 3.000
2T6 C16 C6 C5 120.000 3.000
2T6 C16 C6 C1 120.000 3.000
2T6 C5 C6 C1 120.000 3.000
2T6 C6 C5 H5 120.000 3.000
2T6 C6 C5 C4 120.000 3.000
2T6 H5 C5 C4 120.000 3.000
2T6 C5 C4 H4 120.000 3.000
2T6 C5 C4 C3 120.000 3.000
2T6 H4 C4 C3 120.000 3.000
2T6 C4 C3 O13 120.000 3.000
2T6 C4 C3 C2 120.000 3.000
2T6 O13 C3 C2 120.000 3.000
2T6 C3 O13 C14 120.000 3.000
2T6 O13 C14 H14 109.470 3.000
2T6 O13 C14 H14A 109.470 3.000
2T6 O13 C14 P19 109.500 3.000
2T6 H14 C14 H14A 107.900 3.000
2T6 H14 C14 P19 109.500 3.000
2T6 H14A C14 P19 109.500 3.000
2T6 C14 P19 O21 109.500 3.000
2T6 C14 P19 O20 109.500 3.000
2T6 C14 P19 O15 109.500 3.000
2T6 O21 P19 O20 109.500 3.000
2T6 O21 P19 O15 109.500 3.000
2T6 O20 P19 O15 109.500 3.000
2T6 P19 O21 HO21 120.000 3.000
2T6 P19 O20 HO20 120.000 3.000
2T6 C6 C1 C7 120.000 3.000
2T6 C6 C1 C2 120.000 3.000
2T6 C7 C1 C2 120.000 3.000
2T6 C1 C7 H7 109.500 3.000
2T6 C1 C7 H7A 109.500 3.000
2T6 C1 C7 C8 109.500 3.000
2T6 H7 C7 H7A 107.900 3.000
2T6 H7 C7 C8 109.500 3.000
2T6 H7A C7 C8 109.500 3.000
2T6 C7 C8 S10 108.000 3.000
2T6 C7 C8 C9 108.000 3.000
2T6 S10 C8 C9 108.000 3.000
2T6 C8 S10 C11 90.336 3.000
2T6 S10 C11 H11 108.000 3.000
2T6 S10 C11 N12 108.000 3.000
2T6 H11 C11 N12 126.000 3.000
2T6 C11 N12 C9 108.000 3.000
2T6 N12 C9 C2 108.000 3.000
2T6 N12 C9 C8 108.000 3.000
2T6 C2 C9 C8 108.000 3.000
2T6 C9 C2 C1 120.000 3.000
2T6 C9 C2 C3 120.000 3.000
2T6 C1 C2 C3 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
2T6 CONST_1 O18 C16 N17 HN17 180.000 0.000 0
2T6 var_1 O18 C16 C6 C1 -0.023 20.000 1
2T6 CONST_2 C16 C6 C5 C4 180.000 0.000 0
2T6 CONST_3 C6 C5 C4 C3 0.000 0.000 0
2T6 CONST_4 C5 C4 C3 O13 180.000 0.000 0
2T6 var_2 C4 C3 O13 C14 0.065 20.000 1
2T6 var_3 C3 O13 C14 P19 74.955 20.000 1
2T6 var_4 O13 C14 P19 O15 -59.974 20.000 1
2T6 var_5 C14 P19 O21 HO21 -179.960 20.000 1
2T6 var_6 C14 P19 O20 HO20 60.083 20.000 1
2T6 CONST_5 C16 C6 C1 C7 0.000 0.000 0
2T6 CONST_6 C6 C1 C2 C9 180.000 0.000 0
2T6 CONST_7 C6 C1 C7 C8 180.000 0.000 0
2T6 CONST_8 C1 C7 C8 S10 180.000 0.000 0
2T6 CONST_9 C7 C8 C9 N12 180.000 0.000 0
2T6 CONST_10 C7 C8 S10 C11 180.000 0.000 0
2T6 CONST_11 C8 S10 C11 N12 0.000 0.000 0
2T6 CONST_12 S10 C11 N12 C9 0.000 0.000 0
2T6 CONST_13 C11 N12 C9 C2 180.000 0.000 0
2T6 CONST_14 N12 C9 C2 C1 180.000 0.000 0
2T6 CONST_15 C9 C2 C3 C4 180.000 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
2T6 plan-1 C1 0.020
2T6 plan-1 C2 0.020
2T6 plan-1 C6 0.020
2T6 plan-1 C7 0.020
2T6 plan-1 C3 0.020
2T6 plan-1 C9 0.020
2T6 plan-1 C4 0.020
2T6 plan-1 O13 0.020
2T6 plan-1 C5 0.020
2T6 plan-1 H4 0.020
2T6 plan-1 H5 0.020
2T6 plan-1 C16 0.020
2T6 plan-1 C8 0.020
2T6 plan-1 N12 0.020
2T6 plan-1 C11 0.020
2T6 plan-1 S10 0.020
2T6 plan-1 H11 0.020
2T6 plan-2 C16 0.020
2T6 plan-2 C6 0.020
2T6 plan-2 N17 0.020
2T6 plan-2 O18 0.020
2T6 plan-2 HN1A 0.020
2T6 plan-2 HN17 0.020
2T6 plan-3 N17 0.020
2T6 plan-3 C16 0.020
2T6 plan-3 HN17 0.020
2T6 plan-3 HN1A 0.020
# ------------------------------------------------------
|
