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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
DP6 DP6 '"(3R)-3-HYDROXY-5-{[(R)-HYDROXY(PHOS' non-polymer 28 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DP6
#
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
DP6 O2 O OC -0.500 0.000 0.000 0.000
DP6 C1 C C 0.000 -1.192 -0.021 -0.380
DP6 O1 O OC -0.500 -1.846 -1.077 -0.532
DP6 C2 C CH2 0.000 -1.749 1.362 -0.632
DP6 H21 H H 0.000 -0.980 2.079 -0.338
DP6 H22 H H 0.000 -2.622 1.482 0.013
DP6 C3 C CT 0.000 -2.152 1.613 -2.095
DP6 C3A C CH3 0.000 -2.700 3.040 -2.231
DP6 H3A3 H H 0.000 -3.005 3.210 -3.231
DP6 H3A2 H H 0.000 -3.531 3.165 -1.585
DP6 H3A1 H H 0.000 -1.945 3.737 -1.970
DP6 O3A O OH1 0.000 -3.234 0.724 -2.404
DP6 HO3A H H 0.000 -4.066 1.218 -2.409
DP6 C4 C CH2 0.000 -1.022 1.345 -3.110
DP6 H41 H H 0.000 -1.481 1.401 -4.100
DP6 H42 H H 0.000 -0.681 0.324 -2.926
DP6 C5 C CH2 0.000 0.163 2.299 -3.043
DP6 H52 H H 0.000 0.615 2.261 -2.050
DP6 H51 H H 0.000 -0.168 3.319 -3.251
DP6 O5 O O2 0.000 1.121 1.902 -4.017
DP6 PA P P 0.000 2.495 2.735 -4.179
DP6 O1A O OP -0.500 3.409 2.221 -5.228
DP6 O2A O OP -0.500 2.059 4.138 -4.383
DP6 O6 O O2 0.000 3.137 2.758 -2.695
DP6 PB P P 0.000 3.721 1.566 -1.774
DP6 O1B O OP -0.666 2.723 0.480 -1.439
DP6 O2B O OP -0.666 4.296 2.303 -0.584
DP6 O3B O OP -0.666 4.947 1.106 -2.533
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
DP6 O2 n/a C1 START
DP6 C1 O2 C2 .
DP6 O1 C1 . .
DP6 C2 C1 C3 .
DP6 H21 C2 . .
DP6 H22 C2 . .
DP6 C3 C2 C4 .
DP6 C3A C3 H3A1 .
DP6 H3A3 C3A . .
DP6 H3A2 C3A . .
DP6 H3A1 C3A . .
DP6 O3A C3 HO3A .
DP6 HO3A O3A . .
DP6 C4 C3 C5 .
DP6 H41 C4 . .
DP6 H42 C4 . .
DP6 C5 C4 O5 .
DP6 H52 C5 . .
DP6 H51 C5 . .
DP6 O5 C5 PA .
DP6 PA O5 O6 .
DP6 O1A PA . .
DP6 O2A PA . .
DP6 O6 PA PB .
DP6 PB O6 O3B .
DP6 O1B PB . .
DP6 O2B PB . .
DP6 O3B PB . END
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
DP6 C3A C3 single 1.524 0.020
DP6 H3A1 C3A single 1.059 0.020
DP6 H3A2 C3A single 1.059 0.020
DP6 H3A3 C3A single 1.059 0.020
DP6 O1A PA deloc 1.510 0.020
DP6 O2A PA deloc 1.510 0.020
DP6 O3A C3 single 1.432 0.020
DP6 HO3A O3A single 0.967 0.020
DP6 O1B PB deloc 1.510 0.020
DP6 O2B PB deloc 1.510 0.020
DP6 O3B PB deloc 1.510 0.020
DP6 PB O6 single 1.610 0.020
DP6 O6 PA single 1.610 0.020
DP6 PA O5 single 1.610 0.020
DP6 O5 C5 single 1.426 0.020
DP6 C5 C4 single 1.524 0.020
DP6 H51 C5 single 1.092 0.020
DP6 H52 C5 single 1.092 0.020
DP6 C4 C3 single 1.524 0.020
DP6 H41 C4 single 1.092 0.020
DP6 H42 C4 single 1.092 0.020
DP6 C3 C2 single 1.524 0.020
DP6 C2 C1 single 1.510 0.020
DP6 H21 C2 single 1.092 0.020
DP6 H22 C2 single 1.092 0.020
DP6 O1 C1 deloc 1.250 0.020
DP6 C1 O2 deloc 1.250 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
DP6 O2 C1 O1 123.000 3.000
DP6 O2 C1 C2 118.500 3.000
DP6 O1 C1 C2 118.500 3.000
DP6 C1 C2 H21 109.470 3.000
DP6 C1 C2 H22 109.470 3.000
DP6 C1 C2 C3 109.470 3.000
DP6 H21 C2 H22 107.900 3.000
DP6 H21 C2 C3 109.470 3.000
DP6 H22 C2 C3 109.470 3.000
DP6 C2 C3 C3A 111.000 3.000
DP6 C2 C3 O3A 109.470 3.000
DP6 C2 C3 C4 111.000 3.000
DP6 C3A C3 O3A 109.470 3.000
DP6 C3A C3 C4 111.000 3.000
DP6 O3A C3 C4 109.470 3.000
DP6 C3 C3A H3A3 109.470 3.000
DP6 C3 C3A H3A2 109.470 3.000
DP6 C3 C3A H3A1 109.470 3.000
DP6 H3A3 C3A H3A2 109.470 3.000
DP6 H3A3 C3A H3A1 109.470 3.000
DP6 H3A2 C3A H3A1 109.470 3.000
DP6 C3 O3A HO3A 109.470 3.000
DP6 C3 C4 H41 109.470 3.000
DP6 C3 C4 H42 109.470 3.000
DP6 C3 C4 C5 111.000 3.000
DP6 H41 C4 H42 107.900 3.000
DP6 H41 C4 C5 109.470 3.000
DP6 H42 C4 C5 109.470 3.000
DP6 C4 C5 H52 109.470 3.000
DP6 C4 C5 H51 109.470 3.000
DP6 C4 C5 O5 109.470 3.000
DP6 H52 C5 H51 107.900 3.000
DP6 H52 C5 O5 109.470 3.000
DP6 H51 C5 O5 109.470 3.000
DP6 C5 O5 PA 120.500 3.000
DP6 O5 PA O1A 108.200 3.000
DP6 O5 PA O2A 108.200 3.000
DP6 O5 PA O6 102.600 3.000
DP6 O1A PA O2A 119.900 3.000
DP6 O1A PA O6 108.200 3.000
DP6 O2A PA O6 108.200 3.000
DP6 PA O6 PB 120.500 3.000
DP6 O6 PB O1B 108.200 3.000
DP6 O6 PB O2B 108.200 3.000
DP6 O6 PB O3B 108.200 3.000
DP6 O1B PB O2B 119.900 3.000
DP6 O1B PB O3B 119.900 3.000
DP6 O2B PB O3B 119.900 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
DP6 var_1 O2 C1 C2 C3 116.757 20.000 3
DP6 var_2 C1 C2 C3 C4 -54.724 20.000 1
DP6 var_3 C2 C3 C3A H3A1 61.558 20.000 1
DP6 var_4 C2 C3 O3A HO3A 103.642 20.000 1
DP6 var_5 C2 C3 C4 C5 -67.174 20.000 1
DP6 var_6 C3 C4 C5 O5 178.793 20.000 3
DP6 var_7 C4 C5 O5 PA -179.989 20.000 1
DP6 var_8 C5 O5 PA O6 54.189 20.000 1
DP6 var_9 O5 PA O6 PB 66.086 20.000 1
DP6 var_10 PA O6 PB O3B 66.304 20.000 1
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
DP6 chir_01 C3 C3A O3A C4 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
DP6 plan-1 C1 0.020
DP6 plan-1 C2 0.000
DP6 plan-1 O1 0.000
DP6 plan-1 O2 0.000
# ------------------------------------------------------
|
