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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
284 284 '(4S)-4-methyl-1,4,5,6-tetrahydropyri' non-polymer 20 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_284
#
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
284 N7 N NH2 0.000 0.000 0.000 0.000
284 H71A H H 0.000 0.705 -0.719 -0.171
284 H72A H H 0.000 0.319 0.963 0.119
284 C6 C C 0.000 -1.350 -0.322 0.069
284 N1 N NH1 0.000 -1.739 -1.646 -0.100
284 H1 H H 0.000 -1.091 -2.329 -0.465
284 C5 C C1 0.000 -2.230 0.639 0.292
284 H5 H H 0.000 -1.874 1.648 0.409
284 C4 C CH1 0.000 -3.708 0.381 0.389
284 H4 H H 0.000 -4.002 0.346 1.448
284 C7 C CH3 0.000 -4.466 1.511 -0.310
284 H73 H H 0.000 -4.224 2.435 0.147
284 H72 H H 0.000 -4.191 1.542 -1.333
284 H71 H H 0.000 -5.508 1.341 -0.230
284 C3 C CH2 0.000 -4.059 -0.952 -0.277
284 H31 H H 0.000 -3.941 -0.868 -1.359
284 H32 H H 0.000 -5.091 -1.223 -0.045
284 C2 C CH2 0.000 -3.111 -2.033 0.261
284 H22 H H 0.000 -3.347 -3.001 -0.186
284 H21 H H 0.000 -3.196 -2.105 1.348
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
284 N7 n/a C6 START
284 H71A N7 . .
284 H72A N7 . .
284 C6 N7 C5 .
284 N1 C6 H1 .
284 H1 N1 . .
284 C5 C6 C4 .
284 H5 C5 . .
284 C4 C5 C3 .
284 H4 C4 . .
284 C7 C4 H71 .
284 H73 C7 . .
284 H72 C7 . .
284 H71 C7 . .
284 C3 C4 C2 .
284 H31 C3 . .
284 H32 C3 . .
284 C2 C3 H21 .
284 H22 C2 . .
284 H21 C2 . END
284 N1 C2 . 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
284 N1 C2 single 1.450 0.020
284 N1 C6 single 1.330 0.020
284 C2 C3 single 1.524 0.020
284 C3 C4 single 1.524 0.020
284 C7 C4 single 1.524 0.020
284 C4 C5 single 1.510 0.020
284 C5 C6 double 1.340 0.020
284 C6 N7 single 1.332 0.020
284 H1 N1 single 1.010 0.020
284 H21 C2 single 1.092 0.020
284 H22 C2 single 1.092 0.020
284 H31 C3 single 1.092 0.020
284 H32 C3 single 1.092 0.020
284 H4 C4 single 1.099 0.020
284 H71 C7 single 1.059 0.020
284 H72 C7 single 1.059 0.020
284 H73 C7 single 1.059 0.020
284 H5 C5 single 1.077 0.020
284 H71A N7 single 1.010 0.020
284 H72A N7 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
284 H71A N7 H72A 120.000 3.000
284 H71A N7 C6 120.000 3.000
284 H72A N7 C6 120.000 3.000
284 N7 C6 N1 120.000 3.000
284 N7 C6 C5 120.000 3.000
284 N1 C6 C5 120.000 3.000
284 C6 N1 H1 120.000 3.000
284 C6 N1 C2 121.500 3.000
284 H1 N1 C2 118.500 3.000
284 C6 C5 H5 120.000 3.000
284 C6 C5 C4 120.500 3.000
284 H5 C5 C4 120.000 3.000
284 C5 C4 H4 108.810 3.000
284 C5 C4 C7 109.470 3.000
284 C5 C4 C3 109.470 3.000
284 H4 C4 C7 108.340 3.000
284 H4 C4 C3 108.340 3.000
284 C7 C4 C3 111.000 3.000
284 C4 C7 H73 109.470 3.000
284 C4 C7 H72 109.470 3.000
284 C4 C7 H71 109.470 3.000
284 H73 C7 H72 109.470 3.000
284 H73 C7 H71 109.470 3.000
284 H72 C7 H71 109.470 3.000
284 C4 C3 H31 109.470 3.000
284 C4 C3 H32 109.470 3.000
284 C4 C3 C2 111.000 3.000
284 H31 C3 H32 107.900 3.000
284 H31 C3 C2 109.470 3.000
284 H32 C3 C2 109.470 3.000
284 C3 C2 H22 109.470 3.000
284 C3 C2 H21 109.470 3.000
284 C3 C2 N1 112.000 3.000
284 H22 C2 H21 107.900 3.000
284 H22 C2 N1 109.470 3.000
284 H21 C2 N1 109.470 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
284 CONST_1 H72A N7 C6 C5 0.000 0.000 0
284 CONST_2 N7 C6 N1 C2 180.000 0.000 0
284 var_1 C6 N1 C2 C3 30.000 20.000 3
284 var_2 N7 C6 C5 C4 180.000 20.000 1
284 var_3 C6 C5 C4 C3 -30.000 20.000 1
284 var_4 C5 C4 C7 H71 -179.113 20.000 3
284 var_5 C5 C4 C3 C2 60.000 20.000 3
284 var_6 C4 C3 C2 N1 -60.000 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
284 chir_01 C4 C3 C7 C5 positiv
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
284 plan-1 N1 0.020
284 plan-1 C2 0.020
284 plan-1 C6 0.020
284 plan-1 H1 0.020
284 plan-2 C5 0.020
284 plan-2 C4 0.020
284 plan-2 C6 0.020
284 plan-2 H5 0.020
284 plan-3 C6 0.020
284 plan-3 N1 0.020
284 plan-3 C5 0.020
284 plan-3 N7 0.020
284 plan-3 H1 0.020
284 plan-3 H5 0.020
284 plan-3 H71A 0.020
284 plan-3 H72A 0.020
284 plan-4 N7 0.020
284 plan-4 C6 0.020
284 plan-4 H71A 0.020
284 plan-4 H72A 0.020
# ------------------------------------------------------
|
