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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
PIP PIP 'PIPERIDINE ' non-polymer 17 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIP
#
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
PIP H62 H H 0.000 0.001 -0.002 0.003
PIP C6 C CH2 0.000 -0.510 0.963 -0.033
PIP H61 H H 0.000 0.206 1.760 0.177
PIP N1 N NH1 0.000 -1.570 0.987 0.980
PIP HN1 H H 0.000 -1.688 1.678 1.706
PIP C5 C CH2 0.000 -1.114 1.170 -1.421
PIP H51 H H 0.000 -0.318 1.175 -2.169
PIP H52 H H 0.000 -1.644 2.124 -1.450
PIP C4 C CH2 0.000 -2.091 0.031 -1.721
PIP H41 H H 0.000 -1.550 -0.916 -1.770
PIP H42 H H 0.000 -2.588 0.214 -2.676
PIP C3 C CH2 0.000 -3.137 -0.034 -0.604
PIP H31 H H 0.000 -3.792 -0.893 -0.766
PIP H32 H H 0.000 -3.732 0.881 -0.607
PIP C2 C CH2 0.000 -2.427 -0.179 0.742
PIP H22 H H 0.000 -1.817 -1.084 0.733
PIP H21 H H 0.000 -3.173 -0.251 1.537
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
PIP H62 n/a C6 START
PIP C6 H62 C5 .
PIP H61 C6 . .
PIP N1 C6 HN1 .
PIP HN1 N1 . .
PIP C5 C6 C4 .
PIP H51 C5 . .
PIP H52 C5 . .
PIP C4 C5 C3 .
PIP H41 C4 . .
PIP H42 C4 . .
PIP C3 C4 C2 .
PIP H31 C3 . .
PIP H32 C3 . .
PIP C2 C3 H21 .
PIP H22 C2 . .
PIP H21 C2 . END
PIP 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
PIP N1 C2 single 1.450 0.020
PIP N1 C6 single 1.450 0.020
PIP HN1 N1 single 1.010 0.020
PIP C2 C3 single 1.524 0.020
PIP H21 C2 single 1.092 0.020
PIP H22 C2 single 1.092 0.020
PIP C3 C4 single 1.524 0.020
PIP H31 C3 single 1.092 0.020
PIP H32 C3 single 1.092 0.020
PIP C4 C5 single 1.524 0.020
PIP H41 C4 single 1.092 0.020
PIP H42 C4 single 1.092 0.020
PIP C5 C6 single 1.524 0.020
PIP H51 C5 single 1.092 0.020
PIP H52 C5 single 1.092 0.020
PIP H61 C6 single 1.092 0.020
PIP C6 H62 single 1.092 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
PIP H62 C6 H61 107.900 3.000
PIP H62 C6 N1 109.470 3.000
PIP H62 C6 C5 109.470 3.000
PIP H61 C6 N1 109.470 3.000
PIP H61 C6 C5 109.470 3.000
PIP N1 C6 C5 112.000 3.000
PIP C6 N1 HN1 118.500 3.000
PIP C6 N1 C2 120.000 3.000
PIP HN1 N1 C2 118.500 3.000
PIP C6 C5 H51 109.470 3.000
PIP C6 C5 H52 109.470 3.000
PIP C6 C5 C4 111.000 3.000
PIP H51 C5 H52 107.900 3.000
PIP H51 C5 C4 109.470 3.000
PIP H52 C5 C4 109.470 3.000
PIP C5 C4 H41 109.470 3.000
PIP C5 C4 H42 109.470 3.000
PIP C5 C4 C3 111.000 3.000
PIP H41 C4 H42 107.900 3.000
PIP H41 C4 C3 109.470 3.000
PIP H42 C4 C3 109.470 3.000
PIP C4 C3 H31 109.470 3.000
PIP C4 C3 H32 109.470 3.000
PIP C4 C3 C2 111.000 3.000
PIP H31 C3 H32 107.900 3.000
PIP H31 C3 C2 109.470 3.000
PIP H32 C3 C2 109.470 3.000
PIP C3 C2 H22 109.470 3.000
PIP C3 C2 H21 109.470 3.000
PIP C3 C2 N1 112.000 3.000
PIP H22 C2 H21 107.900 3.000
PIP H22 C2 N1 109.470 3.000
PIP 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
PIP var_1 H62 C6 N1 C2 -60.000 20.000 3
PIP var_2 C6 N1 C2 C3 -60.000 20.000 3
PIP var_3 H62 C6 C5 C4 60.000 20.000 3
PIP var_4 C6 C5 C4 C3 60.000 20.000 3
PIP var_5 C5 C4 C3 C2 -60.000 20.000 3
PIP var_6 C4 C3 C2 N1 60.000 20.000 3
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
PIP plan-1 N1 0.020
PIP plan-1 C2 0.000
PIP plan-1 C6 0.000
PIP plan-1 HN1 0.000
# ------------------------------------------------------
|
