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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
AT6 AT6 'N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)E' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AT6
#
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
AT6 N33 N NS 0.000 0.000 0.000 0.000
AT6 C32 C CSP 0.000 -1.126 -0.122 0.082
AT6 C29 C CR6 0.000 -2.546 -0.277 0.186
AT6 C28 C CR16 0.000 -3.108 -1.555 0.244
AT6 H28 H H 0.000 -2.470 -2.429 0.208
AT6 C27 C CR16 0.000 -4.473 -1.702 0.349
AT6 H27 H H 0.000 -4.908 -2.692 0.403
AT6 C30 C CR16 0.000 -3.370 0.851 0.228
AT6 H30 H H 0.000 -2.935 1.841 0.183
AT6 C31 C CR16 0.000 -4.736 0.702 0.327
AT6 H31 H H 0.000 -5.375 1.576 0.360
AT6 C26 C CR6 0.000 -5.296 -0.576 0.385
AT6 C24 C C 0.000 -6.763 -0.735 0.491
AT6 O25 O O 0.000 -7.480 0.246 0.528
AT6 N12 N NH1 0.000 -7.305 -1.967 0.547
AT6 HN12 H H 0.000 -6.709 -2.782 0.517
AT6 C11 C CH2 0.000 -8.758 -2.125 0.653
AT6 H111 H H 0.000 -9.237 -1.664 -0.213
AT6 H112 H H 0.000 -9.111 -1.639 1.565
AT6 C10 C CH2 0.000 -9.107 -3.614 0.699
AT6 H101 H H 0.000 -8.626 -4.074 1.564
AT6 H102 H H 0.000 -8.752 -4.099 -0.213
AT6 C4 C CR6 0.000 -10.601 -3.777 0.807
AT6 C3 C CR16 0.000 -11.270 -4.554 -0.117
AT6 H3 H H 0.000 -10.727 -5.047 -0.914
AT6 C2 C CR6 0.000 -12.648 -4.697 -0.015
AT6 C9 C CH3 0.000 -13.412 -5.533 -1.010
AT6 H93 H H 0.000 -12.789 -6.309 -1.371
AT6 H92 H H 0.000 -14.262 -5.953 -0.539
AT6 H91 H H 0.000 -13.721 -4.924 -1.819
AT6 N5 N NRD6 0.000 -11.251 -3.179 1.788
AT6 C6 C CR6 0.000 -12.564 -3.295 1.921
AT6 N7 N NH2 0.000 -13.209 -2.648 2.969
AT6 HN72 H H 0.000 -12.683 -2.087 3.634
AT6 HN71 H H 0.000 -14.216 -2.727 3.085
AT6 C1 C CR16 0.000 -13.303 -4.058 1.022
AT6 H1 H H 0.000 -14.376 -4.150 1.133
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
AT6 N33 n/a C32 START
AT6 C32 N33 C29 .
AT6 C29 C32 C30 .
AT6 C28 C29 C27 .
AT6 H28 C28 . .
AT6 C27 C28 H27 .
AT6 H27 C27 . .
AT6 C30 C29 C31 .
AT6 H30 C30 . .
AT6 C31 C30 C26 .
AT6 H31 C31 . .
AT6 C26 C31 C24 .
AT6 C24 C26 N12 .
AT6 O25 C24 . .
AT6 N12 C24 C11 .
AT6 HN12 N12 . .
AT6 C11 N12 C10 .
AT6 H111 C11 . .
AT6 H112 C11 . .
AT6 C10 C11 C4 .
AT6 H101 C10 . .
AT6 H102 C10 . .
AT6 C4 C10 N5 .
AT6 C3 C4 C2 .
AT6 H3 C3 . .
AT6 C2 C3 C9 .
AT6 C9 C2 H91 .
AT6 H93 C9 . .
AT6 H92 C9 . .
AT6 H91 C9 . .
AT6 N5 C4 C6 .
AT6 C6 N5 C1 .
AT6 N7 C6 HN71 .
AT6 HN72 N7 . .
AT6 HN71 N7 . .
AT6 C1 C6 H1 .
AT6 H1 C1 . END
AT6 C2 C1 . ADD
AT6 C26 C27 . 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
AT6 C2 C1 double 1.390 0.020
AT6 C2 C3 single 1.390 0.020
AT6 C9 C2 single 1.506 0.020
AT6 C1 C6 single 1.390 0.020
AT6 H1 C1 single 1.083 0.020
AT6 C6 N5 double 1.350 0.020
AT6 N7 C6 single 1.355 0.020
AT6 N5 C4 single 1.350 0.020
AT6 C3 C4 double 1.390 0.020
AT6 C4 C10 single 1.511 0.020
AT6 H3 C3 single 1.083 0.020
AT6 C10 C11 single 1.524 0.020
AT6 H101 C10 single 1.092 0.020
AT6 H102 C10 single 1.092 0.020
AT6 C11 N12 single 1.450 0.020
AT6 H111 C11 single 1.092 0.020
AT6 H112 C11 single 1.092 0.020
AT6 N12 C24 single 1.330 0.020
AT6 HN12 N12 single 1.010 0.020
AT6 O25 C24 double 1.220 0.020
AT6 C24 C26 single 1.500 0.020
AT6 C26 C27 single 1.390 0.020
AT6 C26 C31 double 1.390 0.020
AT6 C27 C28 double 1.390 0.020
AT6 H27 C27 single 1.083 0.020
AT6 C28 C29 single 1.390 0.020
AT6 H28 C28 single 1.083 0.020
AT6 C30 C29 double 1.390 0.020
AT6 C29 C32 single 1.285 0.020
AT6 C31 C30 single 1.390 0.020
AT6 H30 C30 single 1.083 0.020
AT6 H31 C31 single 1.083 0.020
AT6 C32 N33 triple 1.158 0.020
AT6 HN71 N7 single 1.010 0.020
AT6 HN72 N7 single 1.010 0.020
AT6 H91 C9 single 1.059 0.020
AT6 H92 C9 single 1.059 0.020
AT6 H93 C9 single 1.059 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
AT6 N33 C32 C29 180.000 3.000
AT6 C32 C29 C28 120.000 3.000
AT6 C32 C29 C30 120.000 3.000
AT6 C28 C29 C30 120.000 3.000
AT6 C29 C28 H28 120.000 3.000
AT6 C29 C28 C27 120.000 3.000
AT6 H28 C28 C27 120.000 3.000
AT6 C28 C27 H27 120.000 3.000
AT6 C28 C27 C26 120.000 3.000
AT6 H27 C27 C26 120.000 3.000
AT6 C29 C30 H30 120.000 3.000
AT6 C29 C30 C31 120.000 3.000
AT6 H30 C30 C31 120.000 3.000
AT6 C30 C31 H31 120.000 3.000
AT6 C30 C31 C26 120.000 3.000
AT6 H31 C31 C26 120.000 3.000
AT6 C31 C26 C24 120.000 3.000
AT6 C31 C26 C27 120.000 3.000
AT6 C24 C26 C27 120.000 3.000
AT6 C26 C24 O25 120.500 3.000
AT6 C26 C24 N12 120.000 3.000
AT6 O25 C24 N12 123.000 3.000
AT6 C24 N12 HN12 120.000 3.000
AT6 C24 N12 C11 121.500 3.000
AT6 HN12 N12 C11 118.500 3.000
AT6 N12 C11 H111 109.470 3.000
AT6 N12 C11 H112 109.470 3.000
AT6 N12 C11 C10 112.000 3.000
AT6 H111 C11 H112 107.900 3.000
AT6 H111 C11 C10 109.470 3.000
AT6 H112 C11 C10 109.470 3.000
AT6 C11 C10 H101 109.470 3.000
AT6 C11 C10 H102 109.470 3.000
AT6 C11 C10 C4 109.470 3.000
AT6 H101 C10 H102 107.900 3.000
AT6 H101 C10 C4 109.470 3.000
AT6 H102 C10 C4 109.470 3.000
AT6 C10 C4 C3 120.000 3.000
AT6 C10 C4 N5 120.000 3.000
AT6 C3 C4 N5 120.000 3.000
AT6 C4 C3 H3 120.000 3.000
AT6 C4 C3 C2 120.000 3.000
AT6 H3 C3 C2 120.000 3.000
AT6 C3 C2 C9 120.000 3.000
AT6 C3 C2 C1 120.000 3.000
AT6 C9 C2 C1 120.000 3.000
AT6 C2 C9 H93 109.470 3.000
AT6 C2 C9 H92 109.470 3.000
AT6 C2 C9 H91 109.470 3.000
AT6 H93 C9 H92 109.470 3.000
AT6 H93 C9 H91 109.470 3.000
AT6 H92 C9 H91 109.470 3.000
AT6 C4 N5 C6 120.000 3.000
AT6 N5 C6 N7 120.000 3.000
AT6 N5 C6 C1 120.000 3.000
AT6 N7 C6 C1 120.000 3.000
AT6 C6 N7 HN72 120.000 3.000
AT6 C6 N7 HN71 120.000 3.000
AT6 HN72 N7 HN71 120.000 3.000
AT6 C6 C1 H1 120.000 3.000
AT6 C6 C1 C2 120.000 3.000
AT6 H1 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
AT6 var_1 N33 C32 C29 C30 179.503 20.000 1
AT6 CONST_1 C32 C29 C28 C27 180.000 0.000 0
AT6 CONST_2 C29 C28 C27 C26 0.000 0.000 0
AT6 CONST_3 C32 C29 C30 C31 180.000 0.000 0
AT6 CONST_4 C29 C30 C31 C26 0.000 0.000 0
AT6 CONST_5 C30 C31 C26 C24 180.000 0.000 0
AT6 CONST_6 C31 C26 C27 C28 0.000 0.000 0
AT6 var_2 C31 C26 C24 N12 -179.992 20.000 1
AT6 CONST_7 C26 C24 N12 C11 180.000 0.000 0
AT6 var_3 C24 N12 C11 C10 179.981 20.000 3
AT6 var_4 N12 C11 C10 C4 -179.986 20.000 3
AT6 var_5 C11 C10 C4 N5 -55.001 20.000 2
AT6 CONST_8 C10 C4 C3 C2 180.000 0.000 0
AT6 CONST_9 C4 C3 C2 C9 180.000 0.000 0
AT6 CONST_10 C3 C2 C1 C6 0.000 0.000 0
AT6 var_6 C3 C2 C9 H91 -90.280 20.000 1
AT6 CONST_11 C10 C4 N5 C6 180.000 0.000 0
AT6 CONST_12 C4 N5 C6 C1 0.000 0.000 0
AT6 CONST_13 N5 C6 N7 HN71 179.969 0.000 0
AT6 CONST_14 N5 C6 C1 C2 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
AT6 plan-1 C2 0.020
AT6 plan-1 C1 0.020
AT6 plan-1 C3 0.020
AT6 plan-1 C9 0.020
AT6 plan-1 C6 0.020
AT6 plan-1 N5 0.020
AT6 plan-1 C4 0.020
AT6 plan-1 H1 0.020
AT6 plan-1 N7 0.020
AT6 plan-1 C10 0.020
AT6 plan-1 H3 0.020
AT6 plan-1 HN72 0.020
AT6 plan-1 HN71 0.020
AT6 plan-2 N12 0.020
AT6 plan-2 C11 0.020
AT6 plan-2 C24 0.020
AT6 plan-2 HN12 0.020
AT6 plan-3 C24 0.020
AT6 plan-3 N12 0.020
AT6 plan-3 O25 0.020
AT6 plan-3 C26 0.020
AT6 plan-3 HN12 0.020
AT6 plan-4 C26 0.020
AT6 plan-4 C24 0.020
AT6 plan-4 C27 0.020
AT6 plan-4 C31 0.020
AT6 plan-4 C28 0.020
AT6 plan-4 C29 0.020
AT6 plan-4 C30 0.020
AT6 plan-4 H27 0.020
AT6 plan-4 H28 0.020
AT6 plan-4 C32 0.020
AT6 plan-4 H30 0.020
AT6 plan-4 H31 0.020
AT6 plan-5 N7 0.020
AT6 plan-5 C6 0.020
AT6 plan-5 HN71 0.020
AT6 plan-5 HN72 0.020
# ------------------------------------------------------
|
