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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
PIT PIT 'PICEATANNOL ' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PIT
#
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
PIT OAD O OH1 0.000 0.000 0.000 0.000
PIT HAD H H 0.000 0.295 -0.129 -0.912
PIT C11 C CR6 0.000 -1.248 0.540 0.000
PIT C10 C CR16 0.000 -2.357 -0.284 0.003
PIT H10 H H 0.000 -2.234 -1.360 0.004
PIT C12 C CR6 0.000 -1.409 1.924 0.001
PIT O1 O OH1 0.000 -0.317 2.733 -0.002
PIT H1 H H 0.000 -0.059 2.924 -0.914
PIT C13 C CR16 0.000 -2.680 2.478 0.002
PIT H13 H H 0.000 -2.800 3.555 0.007
PIT C14 C CR16 0.000 -3.791 1.663 -0.002
PIT H14 H H 0.000 -4.783 2.098 -0.011
PIT C9 C CR6 0.000 -3.639 0.274 0.005
PIT C8 C C1 0.000 -4.825 -0.600 0.007
PIT H8 H H 0.000 -4.705 -1.670 0.007
PIT C7 C C1 0.000 -6.055 -0.062 0.008
PIT H7 H H 0.000 -6.175 1.008 0.008
PIT C5 C CR6 0.000 -7.242 -0.937 0.010
PIT C4 C CR16 0.000 -8.523 -0.379 0.012
PIT H4 H H 0.000 -8.646 0.697 0.012
PIT C3 C CR6 0.000 -9.634 -1.204 0.013
PIT O2 O OH1 0.000 -10.881 -0.663 0.014
PIT HA H H 0.000 -11.176 -0.534 0.926
PIT C2 C CR16 0.000 -9.478 -2.583 0.014
PIT H2 H H 0.000 -10.350 -3.225 0.016
PIT C6 C CR16 0.000 -7.090 -2.324 0.010
PIT H6 H H 0.000 -6.098 -2.761 0.008
PIT C1 C CR6 0.000 -8.207 -3.142 0.013
PIT O3 O OH1 0.000 -8.061 -4.493 0.019
PIT H3 H H 0.000 -8.027 -4.809 0.932
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
PIT OAD n/a C11 START
PIT HAD OAD . .
PIT C11 OAD C12 .
PIT C10 C11 H10 .
PIT H10 C10 . .
PIT C12 C11 C13 .
PIT O1 C12 H1 .
PIT H1 O1 . .
PIT C13 C12 C14 .
PIT H13 C13 . .
PIT C14 C13 C9 .
PIT H14 C14 . .
PIT C9 C14 C8 .
PIT C8 C9 C7 .
PIT H8 C8 . .
PIT C7 C8 C5 .
PIT H7 C7 . .
PIT C5 C7 C6 .
PIT C4 C5 C3 .
PIT H4 C4 . .
PIT C3 C4 C2 .
PIT O2 C3 HA .
PIT HA O2 . .
PIT C2 C3 H2 .
PIT H2 C2 . .
PIT C6 C5 C1 .
PIT H6 C6 . .
PIT C1 C6 O3 .
PIT O3 C1 H3 .
PIT H3 O3 . END
PIT C1 C2 . ADD
PIT C9 C10 . 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
PIT C1 C6 single 1.390 0.020
PIT C1 C2 double 1.390 0.020
PIT O3 C1 single 1.362 0.020
PIT C2 C3 single 1.390 0.020
PIT H2 C2 single 1.083 0.020
PIT O2 C3 single 1.362 0.020
PIT C3 C4 double 1.390 0.020
PIT C4 C5 single 1.390 0.020
PIT H4 C4 single 1.083 0.020
PIT C5 C7 single 1.480 0.020
PIT C6 C5 double 1.390 0.020
PIT H6 C6 single 1.083 0.020
PIT C7 C8 double 1.330 0.020
PIT H7 C7 single 1.077 0.020
PIT C8 C9 single 1.480 0.020
PIT H8 C8 single 1.077 0.020
PIT C9 C10 single 1.390 0.020
PIT C9 C14 double 1.390 0.020
PIT C10 C11 double 1.390 0.020
PIT H10 C10 single 1.083 0.020
PIT C11 OAD single 1.362 0.020
PIT C12 C11 single 1.487 0.020
PIT O1 C12 single 1.362 0.020
PIT C13 C12 double 1.390 0.020
PIT H13 C13 single 1.083 0.020
PIT C14 C13 single 1.390 0.020
PIT H14 C14 single 1.083 0.020
PIT H1 O1 single 0.967 0.020
PIT HA O2 single 0.967 0.020
PIT H3 O3 single 0.967 0.020
PIT HAD OAD single 0.967 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
PIT HAD OAD C11 109.470 3.000
PIT OAD C11 C10 120.000 3.000
PIT OAD C11 C12 120.000 3.000
PIT C10 C11 C12 120.000 3.000
PIT C11 C10 H10 120.000 3.000
PIT C11 C10 C9 120.000 3.000
PIT H10 C10 C9 120.000 3.000
PIT C11 C12 O1 120.000 3.000
PIT C11 C12 C13 120.000 3.000
PIT O1 C12 C13 120.000 3.000
PIT C12 O1 H1 109.470 3.000
PIT C12 C13 H13 120.000 3.000
PIT C12 C13 C14 120.000 3.000
PIT H13 C13 C14 120.000 3.000
PIT C13 C14 H14 120.000 3.000
PIT C13 C14 C9 120.000 3.000
PIT H14 C14 C9 120.000 3.000
PIT C14 C9 C8 120.000 3.000
PIT C14 C9 C10 120.000 3.000
PIT C8 C9 C10 120.000 3.000
PIT C9 C8 H8 120.000 3.000
PIT C9 C8 C7 120.000 3.000
PIT H8 C8 C7 120.000 3.000
PIT C8 C7 H7 120.000 3.000
PIT C8 C7 C5 120.000 3.000
PIT H7 C7 C5 120.000 3.000
PIT C7 C5 C4 120.000 3.000
PIT C7 C5 C6 120.000 3.000
PIT C4 C5 C6 120.000 3.000
PIT C5 C4 H4 120.000 3.000
PIT C5 C4 C3 120.000 3.000
PIT H4 C4 C3 120.000 3.000
PIT C4 C3 O2 120.000 3.000
PIT C4 C3 C2 120.000 3.000
PIT O2 C3 C2 120.000 3.000
PIT C3 O2 HA 109.470 3.000
PIT C3 C2 H2 120.000 3.000
PIT C3 C2 C1 120.000 3.000
PIT H2 C2 C1 120.000 3.000
PIT C5 C6 H6 120.000 3.000
PIT C5 C6 C1 120.000 3.000
PIT H6 C6 C1 120.000 3.000
PIT C6 C1 O3 120.000 3.000
PIT C6 C1 C2 120.000 3.000
PIT O3 C1 C2 120.000 3.000
PIT C1 O3 H3 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
PIT var_1 HAD OAD C11 C12 -90.064 20.000 1
PIT CONST_1 OAD C11 C10 C9 180.000 0.000 0
PIT CONST_2 OAD C11 C12 C13 180.000 0.000 0
PIT var_2 C11 C12 O1 H1 89.919 20.000 1
PIT CONST_3 C11 C12 C13 C14 0.000 0.000 0
PIT CONST_4 C12 C13 C14 C9 0.000 0.000 0
PIT CONST_5 C13 C14 C9 C8 180.000 0.000 0
PIT CONST_6 C14 C9 C10 C11 0.000 0.000 0
PIT var_3 C14 C9 C8 C7 -0.303 20.000 1
PIT CONST_7 C9 C8 C7 C5 -180.000 0.000 0
PIT var_4 C8 C7 C5 C6 -0.029 20.000 1
PIT CONST_8 C7 C5 C4 C3 180.000 0.000 0
PIT CONST_9 C5 C4 C3 C2 0.000 0.000 0
PIT var_5 C4 C3 O2 HA -90.015 20.000 1
PIT CONST_10 C4 C3 C2 C1 0.000 0.000 0
PIT CONST_11 C7 C5 C6 C1 180.000 0.000 0
PIT CONST_12 C5 C6 C1 O3 180.000 0.000 0
PIT CONST_13 C6 C1 C2 C3 0.000 0.000 0
PIT var_6 C6 C1 O3 H3 90.023 20.000 1
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
PIT plan-1 C1 0.020
PIT plan-1 C2 0.020
PIT plan-1 C6 0.020
PIT plan-1 O3 0.020
PIT plan-1 C3 0.020
PIT plan-1 C4 0.020
PIT plan-1 C5 0.020
PIT plan-1 H2 0.020
PIT plan-1 O2 0.020
PIT plan-1 H4 0.020
PIT plan-1 C7 0.020
PIT plan-1 H6 0.020
PIT plan-1 H7 0.020
PIT plan-2 C7 0.020
PIT plan-2 C5 0.020
PIT plan-2 C8 0.020
PIT plan-2 H7 0.020
PIT plan-2 C9 0.020
PIT plan-2 H8 0.020
PIT plan-3 C9 0.020
PIT plan-3 C8 0.020
PIT plan-3 C10 0.020
PIT plan-3 C14 0.020
PIT plan-3 C11 0.020
PIT plan-3 C12 0.020
PIT plan-3 C13 0.020
PIT plan-3 H10 0.020
PIT plan-3 OAD 0.020
PIT plan-3 O1 0.020
PIT plan-3 H13 0.020
PIT plan-3 H14 0.020
PIT plan-3 H8 0.020
# ------------------------------------------------------
|
