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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
DPK DPK 'DEPRENYL ' non-polymer 33 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPK
#
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
DPK C12 C C2 0.000 0.000 0.000 0.000
DPK H121 H H 0.000 0.421 -0.988 0.044
DPK H122 H H 0.000 0.629 0.864 0.114
DPK C11 C C1 0.000 -1.287 0.152 -0.194
DPK H11 H H 0.000 -1.712 1.140 -0.239
DPK C10 C CH2 0.000 -2.172 -1.058 -0.355
DPK H101 H H 0.000 -1.583 -1.963 -0.193
DPK H102 H H 0.000 -2.589 -1.071 -1.364
DPK N9 N NT 0.000 -3.262 -1.000 0.627
DPK C9N C CH3 0.000 -2.721 -1.515 1.891
DPK H9N3 H H 0.000 -3.515 -1.691 2.570
DPK H9N2 H H 0.000 -2.204 -2.421 1.711
DPK H9N1 H H 0.000 -2.054 -0.805 2.305
DPK C8 C CH1 0.000 -4.283 -1.959 0.182
DPK H8 H H 0.000 -4.974 -2.169 1.010
DPK C8C C CH3 0.000 -3.604 -3.257 -0.258
DPK H8C3 H H 0.000 -4.341 -3.987 -0.473
DPK H8C2 H H 0.000 -3.024 -3.076 -1.127
DPK H8C1 H H 0.000 -2.975 -3.609 0.518
DPK C7 C CH2 0.000 -5.061 -1.365 -0.993
DPK H7C1 H H 0.000 -5.752 -2.114 -1.386
DPK H7C2 H H 0.000 -4.363 -1.069 -1.779
DPK C1 C CR6 0.000 -5.836 -0.160 -0.527
DPK C2 C CR16 0.000 -7.136 -0.305 -0.078
DPK H2 H H 0.000 -7.598 -1.284 -0.065
DPK C3 C CR16 0.000 -7.844 0.800 0.354
DPK H3 H H 0.000 -8.860 0.685 0.712
DPK C4 C CR16 0.000 -7.257 2.051 0.330
DPK H4 H H 0.000 -7.813 2.917 0.667
DPK C5 C CR16 0.000 -5.959 2.197 -0.124
DPK H5 H H 0.000 -5.499 3.177 -0.144
DPK C6 C CR16 0.000 -5.248 1.091 -0.552
DPK H6 H H 0.000 -4.231 1.204 -0.907
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
DPK C12 n/a C11 START
DPK H121 C12 . .
DPK H122 C12 . .
DPK C11 C12 C10 .
DPK H11 C11 . .
DPK C10 C11 N9 .
DPK H101 C10 . .
DPK H102 C10 . .
DPK N9 C10 C8 .
DPK C9N N9 H9N1 .
DPK H9N3 C9N . .
DPK H9N2 C9N . .
DPK H9N1 C9N . .
DPK C8 N9 C7 .
DPK H8 C8 . .
DPK C8C C8 H8C1 .
DPK H8C3 C8C . .
DPK H8C2 C8C . .
DPK H8C1 C8C . .
DPK C7 C8 C1 .
DPK H7C1 C7 . .
DPK H7C2 C7 . .
DPK C1 C7 C2 .
DPK C2 C1 C3 .
DPK H2 C2 . .
DPK C3 C2 C4 .
DPK H3 C3 . .
DPK C4 C3 C5 .
DPK H4 C4 . .
DPK C5 C4 C6 .
DPK H5 C5 . .
DPK C6 C5 H6 .
DPK H6 C6 . END
DPK C1 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
DPK C11 C12 double 1.320 0.020
DPK H121 C12 single 1.077 0.020
DPK H122 C12 single 1.077 0.020
DPK C10 C11 single 1.510 0.020
DPK H11 C11 single 1.077 0.020
DPK N9 C10 single 1.469 0.020
DPK H101 C10 single 1.092 0.020
DPK H102 C10 single 1.092 0.020
DPK C9N N9 single 1.469 0.020
DPK C8 N9 single 1.469 0.020
DPK H9N1 C9N single 1.059 0.020
DPK H9N2 C9N single 1.059 0.020
DPK H9N3 C9N single 1.059 0.020
DPK C8C C8 single 1.524 0.020
DPK C7 C8 single 1.524 0.020
DPK H8 C8 single 1.099 0.020
DPK H8C1 C8C single 1.059 0.020
DPK H8C2 C8C single 1.059 0.020
DPK H8C3 C8C single 1.059 0.020
DPK C1 C7 single 1.511 0.020
DPK H7C1 C7 single 1.092 0.020
DPK H7C2 C7 single 1.092 0.020
DPK C1 C6 double 1.390 0.020
DPK C2 C1 single 1.390 0.020
DPK C6 C5 single 1.390 0.020
DPK H6 C6 single 1.083 0.020
DPK C5 C4 double 1.390 0.020
DPK H5 C5 single 1.083 0.020
DPK C4 C3 single 1.390 0.020
DPK H4 C4 single 1.083 0.020
DPK C3 C2 double 1.390 0.020
DPK H3 C3 single 1.083 0.020
DPK H2 C2 single 1.083 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
DPK H121 C12 H122 120.000 3.000
DPK H121 C12 C11 120.000 3.000
DPK H122 C12 C11 120.000 3.000
DPK C12 C11 H11 120.000 3.000
DPK C12 C11 C10 120.000 3.000
DPK H11 C11 C10 120.000 3.000
DPK C11 C10 H101 109.470 3.000
DPK C11 C10 H102 109.470 3.000
DPK C11 C10 N9 109.500 3.000
DPK H101 C10 H102 107.900 3.000
DPK H101 C10 N9 109.470 3.000
DPK H102 C10 N9 109.470 3.000
DPK C10 N9 C9N 109.470 3.000
DPK C10 N9 C8 109.470 3.000
DPK C9N N9 C8 109.470 3.000
DPK N9 C9N H9N3 109.470 3.000
DPK N9 C9N H9N2 109.470 3.000
DPK N9 C9N H9N1 109.470 3.000
DPK H9N3 C9N H9N2 109.470 3.000
DPK H9N3 C9N H9N1 109.470 3.000
DPK H9N2 C9N H9N1 109.470 3.000
DPK N9 C8 H8 109.500 3.000
DPK N9 C8 C8C 109.500 3.000
DPK N9 C8 C7 109.500 3.000
DPK H8 C8 C8C 108.340 3.000
DPK H8 C8 C7 108.340 3.000
DPK C8C C8 C7 111.000 3.000
DPK C8 C8C H8C3 109.470 3.000
DPK C8 C8C H8C2 109.470 3.000
DPK C8 C8C H8C1 109.470 3.000
DPK H8C3 C8C H8C2 109.470 3.000
DPK H8C3 C8C H8C1 109.470 3.000
DPK H8C2 C8C H8C1 109.470 3.000
DPK C8 C7 H7C1 109.470 3.000
DPK C8 C7 H7C2 109.470 3.000
DPK C8 C7 C1 109.470 3.000
DPK H7C1 C7 H7C2 107.900 3.000
DPK H7C1 C7 C1 109.470 3.000
DPK H7C2 C7 C1 109.470 3.000
DPK C7 C1 C2 120.000 3.000
DPK C7 C1 C6 120.000 3.000
DPK C2 C1 C6 120.000 3.000
DPK C1 C2 H2 120.000 3.000
DPK C1 C2 C3 120.000 3.000
DPK H2 C2 C3 120.000 3.000
DPK C2 C3 H3 120.000 3.000
DPK C2 C3 C4 120.000 3.000
DPK H3 C3 C4 120.000 3.000
DPK C3 C4 H4 120.000 3.000
DPK C3 C4 C5 120.000 3.000
DPK H4 C4 C5 120.000 3.000
DPK C4 C5 H5 120.000 3.000
DPK C4 C5 C6 120.000 3.000
DPK H5 C5 C6 120.000 3.000
DPK C5 C6 H6 120.000 3.000
DPK C5 C6 C1 120.000 3.000
DPK H6 C6 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
DPK CONST_1 H122 C12 C11 C10 179.978 0.000 0
DPK var_1 C12 C11 C10 N9 125.003 20.000 1
DPK var_2 C11 C10 N9 C8 163.988 20.000 1
DPK var_3 C10 N9 C9N H9N1 72.197 20.000 1
DPK var_4 C10 N9 C8 C7 -76.156 20.000 1
DPK var_5 N9 C8 C8C H8C1 53.505 20.000 3
DPK var_6 N9 C8 C7 C1 -65.410 20.000 3
DPK var_7 C8 C7 C1 C2 -91.477 20.000 2
DPK CONST_2 C7 C1 C6 C5 180.000 0.000 0
DPK CONST_3 C7 C1 C2 C3 180.000 0.000 0
DPK CONST_4 C1 C2 C3 C4 0.000 0.000 0
DPK CONST_5 C2 C3 C4 C5 0.000 0.000 0
DPK CONST_6 C3 C4 C5 C6 0.000 0.000 0
DPK CONST_7 C4 C5 C6 C1 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
DPK chir_01 N9 C10 C9N C8 positiv
DPK chir_02 C8 N9 C8C C7 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
DPK plan-1 C12 0.020
DPK plan-1 C11 0.020
DPK plan-1 H121 0.020
DPK plan-1 H122 0.020
DPK plan-1 C10 0.020
DPK plan-1 H11 0.020
DPK plan-2 C1 0.020
DPK plan-2 C7 0.020
DPK plan-2 C6 0.020
DPK plan-2 C2 0.020
DPK plan-2 C5 0.020
DPK plan-2 C4 0.020
DPK plan-2 C3 0.020
DPK plan-2 H6 0.020
DPK plan-2 H5 0.020
DPK plan-2 H4 0.020
DPK plan-2 H3 0.020
DPK plan-2 H2 0.020
# ------------------------------------------------------
|
