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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
NCT NCT '(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRID' non-polymer 26 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NCT
#
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
NCT C10 C CH3 0.000 0.000 0.000 0.000
NCT H101 H H 0.000 0.207 -1.024 0.175
NCT H102 H H 0.000 -0.065 0.174 -1.043
NCT H103 H H 0.000 0.776 0.592 0.409
NCT N2 N NT 0.000 -1.275 0.357 0.636
NCT C9 C CH2 0.000 -1.081 0.201 2.094
NCT HC91 H H 0.000 -0.933 1.173 2.568
NCT HC92 H H 0.000 -0.220 -0.439 2.301
NCT C8 C CH2 0.000 -2.356 -0.456 2.651
NCT HC81 H H 0.000 -2.866 0.197 3.362
NCT HC82 H H 0.000 -2.138 -1.413 3.130
NCT C7 C CH2 0.000 -3.261 -0.688 1.421
NCT HC71 H H 0.000 -3.990 0.113 1.279
NCT HC72 H H 0.000 -3.781 -1.648 1.457
NCT C6 C CH1 0.000 -2.255 -0.688 0.244
NCT HC6 H H 0.000 -1.763 -1.667 0.156
NCT C2 C CR6 0.000 -2.942 -0.321 -1.045
NCT C1 C CR16 0.000 -3.579 0.898 -1.175
NCT HC1 H H 0.000 -3.585 1.590 -0.342
NCT C3 C CR16 0.000 -2.949 -1.204 -2.114
NCT HC3 H H 0.000 -2.462 -2.168 -2.039
NCT C4 C CR16 0.000 -3.595 -0.824 -3.280
NCT HC4 H H 0.000 -3.621 -1.489 -4.134
NCT C5 C CR16 0.000 -4.204 0.414 -3.339
NCT HC5 H H 0.000 -4.709 0.719 -4.247
NCT N1 N NRD6 0.000 -4.178 1.229 -2.302
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
NCT C10 n/a N2 START
NCT H101 C10 . .
NCT H102 C10 . .
NCT H103 C10 . .
NCT N2 C10 C9 .
NCT C9 N2 C8 .
NCT HC91 C9 . .
NCT HC92 C9 . .
NCT C8 C9 C7 .
NCT HC81 C8 . .
NCT HC82 C8 . .
NCT C7 C8 C6 .
NCT HC71 C7 . .
NCT HC72 C7 . .
NCT C6 C7 C2 .
NCT HC6 C6 . .
NCT C2 C6 C3 .
NCT C1 C2 HC1 .
NCT HC1 C1 . .
NCT C3 C2 C4 .
NCT HC3 C3 . .
NCT C4 C3 C5 .
NCT HC4 C4 . .
NCT C5 C4 N1 .
NCT HC5 C5 . .
NCT N1 C5 . END
NCT N1 C1 . ADD
NCT N2 C6 . 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
NCT N1 C1 double 1.337 0.020
NCT N1 C5 single 1.337 0.020
NCT C1 C2 single 1.390 0.020
NCT HC1 C1 single 1.083 0.020
NCT C3 C2 double 1.390 0.020
NCT C2 C6 single 1.480 0.020
NCT C4 C3 single 1.390 0.020
NCT HC3 C3 single 1.083 0.020
NCT C5 C4 double 1.390 0.020
NCT HC4 C4 single 1.083 0.020
NCT HC5 C5 single 1.083 0.020
NCT N2 C6 single 1.469 0.020
NCT C9 N2 single 1.469 0.020
NCT N2 C10 single 1.469 0.020
NCT C6 C7 single 1.524 0.020
NCT HC6 C6 single 1.099 0.020
NCT C7 C8 single 1.524 0.020
NCT HC71 C7 single 1.092 0.020
NCT HC72 C7 single 1.092 0.020
NCT C8 C9 single 1.524 0.020
NCT HC81 C8 single 1.092 0.020
NCT HC82 C8 single 1.092 0.020
NCT HC91 C9 single 1.092 0.020
NCT HC92 C9 single 1.092 0.020
NCT H101 C10 single 1.059 0.020
NCT H102 C10 single 1.059 0.020
NCT H103 C10 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
NCT H101 C10 H102 109.470 3.000
NCT H101 C10 H103 109.470 3.000
NCT H102 C10 H103 109.470 3.000
NCT H101 C10 N2 109.470 3.000
NCT H102 C10 N2 109.470 3.000
NCT H103 C10 N2 109.470 3.000
NCT C10 N2 C9 109.470 3.000
NCT C10 N2 C6 109.470 3.000
NCT C9 N2 C6 109.470 3.000
NCT N2 C9 HC91 109.470 3.000
NCT N2 C9 HC92 109.470 3.000
NCT N2 C9 C8 109.470 3.000
NCT HC91 C9 HC92 107.900 3.000
NCT HC91 C9 C8 109.470 3.000
NCT HC92 C9 C8 109.470 3.000
NCT C9 C8 HC81 109.470 3.000
NCT C9 C8 HC82 109.470 3.000
NCT C9 C8 C7 111.000 3.000
NCT HC81 C8 HC82 107.900 3.000
NCT HC81 C8 C7 109.470 3.000
NCT HC82 C8 C7 109.470 3.000
NCT C8 C7 HC71 109.470 3.000
NCT C8 C7 HC72 109.470 3.000
NCT C8 C7 C6 111.000 3.000
NCT HC71 C7 HC72 107.900 3.000
NCT HC71 C7 C6 109.470 3.000
NCT HC72 C7 C6 109.470 3.000
NCT C7 C6 HC6 108.340 3.000
NCT C7 C6 C2 109.470 3.000
NCT C7 C6 N2 109.500 3.000
NCT HC6 C6 C2 109.470 3.000
NCT HC6 C6 N2 109.500 3.000
NCT C2 C6 N2 109.500 3.000
NCT C6 C2 C1 120.000 3.000
NCT C6 C2 C3 120.000 3.000
NCT C1 C2 C3 120.000 3.000
NCT C2 C1 HC1 120.000 3.000
NCT C2 C1 N1 120.000 3.000
NCT HC1 C1 N1 120.000 3.000
NCT C2 C3 HC3 120.000 3.000
NCT C2 C3 C4 120.000 3.000
NCT HC3 C3 C4 120.000 3.000
NCT C3 C4 HC4 120.000 3.000
NCT C3 C4 C5 120.000 3.000
NCT HC4 C4 C5 120.000 3.000
NCT C4 C5 HC5 120.000 3.000
NCT C4 C5 N1 120.000 3.000
NCT HC5 C5 N1 120.000 3.000
NCT C5 N1 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
NCT var_1 H103 C10 N2 C9 -55.319 20.000 1
NCT var_2 C10 N2 C6 C7 150.000 20.000 1
NCT var_3 C10 N2 C9 C8 -150.000 20.000 1
NCT var_4 N2 C9 C8 C7 0.000 20.000 3
NCT var_5 C9 C8 C7 C6 30.000 20.000 3
NCT var_6 C8 C7 C6 C2 -150.000 20.000 3
NCT var_7 C7 C6 C2 C3 -119.986 20.000 1
NCT CONST_1 C6 C2 C1 N1 180.000 0.000 0
NCT CONST_2 C6 C2 C3 C4 180.000 0.000 0
NCT CONST_3 C2 C3 C4 C5 0.000 0.000 0
NCT CONST_4 C3 C4 C5 N1 0.000 0.000 0
NCT CONST_5 C4 C5 N1 C1 0.000 0.000 0
NCT CONST_6 C5 N1 C1 C2 0.000 0.000 0
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
NCT chir_01 N2 C6 C9 C10 negativ
NCT chir_02 C6 C2 N2 C7 negativ
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
NCT plan-1 N1 0.020
NCT plan-1 C1 0.020
NCT plan-1 C5 0.020
NCT plan-1 C2 0.020
NCT plan-1 C3 0.020
NCT plan-1 C4 0.020
NCT plan-1 HC1 0.020
NCT plan-1 C6 0.020
NCT plan-1 HC3 0.020
NCT plan-1 HC4 0.020
NCT plan-1 HC5 0.020
# ------------------------------------------------------
|
