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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
2HS 2HS 'HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-' non-polymer 47 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HS
#
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
2HS O2 O O 0.000 0.000 0.000 0.000
2HS P P P 0.000 0.665 0.049 1.334
2HS O O OH1 0.000 1.840 -1.033 1.548
2HS HO H H 0.000 1.672 -1.971 1.378
2HS C1 C CH2 0.000 1.505 1.618 1.642
2HS H11 H H 0.000 2.277 1.729 0.878
2HS H12A H H 0.000 1.975 1.548 2.625
2HS C2 C CH2 0.000 0.576 2.825 1.606
2HS H21 H H 0.000 -0.218 2.662 2.337
2HS H22 H H 0.000 0.142 2.889 0.606
2HS C3 C CH2 0.000 1.309 4.128 1.929
2HS H31 H H 0.000 2.117 4.260 1.206
2HS H32 H H 0.000 1.731 4.049 2.933
2HS C4 C CH2 0.000 0.363 5.329 1.865
2HS H41 H H 0.000 -0.430 5.184 2.602
2HS H42 H H 0.000 -0.075 5.371 0.866
2HS C5 C CH2 0.000 1.101 6.635 2.157
2HS H51 H H 0.000 1.911 6.743 1.433
2HS H52 H H 0.000 1.519 6.578 3.164
2HS C6 C CH3 0.000 0.170 7.833 2.060
2HS H63 H H 0.000 -0.237 7.889 1.083
2HS H62 H H 0.000 -0.617 7.729 2.763
2HS H61 H H 0.000 0.711 8.721 2.267
2HS O1 O O2 0.000 -0.314 -0.149 2.598
2HS C7 C CH2 0.000 0.189 -0.221 3.919
2HS H71 H H 0.000 0.725 0.704 4.141
2HS H72 H H 0.000 0.879 -1.065 3.985
2HS C8 C CH1 0.000 -0.951 -0.410 4.931
2HS H8 H H 0.000 -0.515 -0.426 5.939
2HS C9 C CH3 0.000 -1.931 0.767 4.854
2HS H93 H H 0.000 -1.413 1.673 5.039
2HS H92 H H 0.000 -2.367 0.803 3.889
2HS H91 H H 0.000 -2.693 0.643 5.580
2HS C10 C CH2 0.000 -1.726 -1.730 4.723
2HS H101 H H 0.000 -2.170 -1.691 3.726
2HS H102 H H 0.000 -2.520 -1.760 5.473
2HS C11 C CR6 0.000 -0.869 -2.965 4.846
2HS C12 C CR16 0.000 -0.719 -3.569 6.084
2HS H12 H H 0.000 -1.212 -3.158 6.956
2HS C13 C CR16 0.000 0.073 -4.711 6.197
2HS H13 H H 0.000 0.196 -5.191 7.160
2HS C14 C CR16 0.000 0.706 -5.236 5.071
2HS H14 H H 0.000 1.322 -6.122 5.159
2HS C15 C CR16 0.000 0.546 -4.617 3.830
2HS H15 H H 0.000 1.037 -5.025 2.955
2HS C16 C CR16 0.000 -0.247 -3.474 3.717
2HS H16 H H 0.000 -0.374 -2.990 2.757
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
2HS O2 n/a P START
2HS P O2 O1 .
2HS O P HO .
2HS HO O . .
2HS C1 P C2 .
2HS H11 C1 . .
2HS H12A C1 . .
2HS C2 C1 C3 .
2HS H21 C2 . .
2HS H22 C2 . .
2HS C3 C2 C4 .
2HS H31 C3 . .
2HS H32 C3 . .
2HS C4 C3 C5 .
2HS H41 C4 . .
2HS H42 C4 . .
2HS C5 C4 C6 .
2HS H51 C5 . .
2HS H52 C5 . .
2HS C6 C5 H61 .
2HS H63 C6 . .
2HS H62 C6 . .
2HS H61 C6 . .
2HS O1 P C7 .
2HS C7 O1 C8 .
2HS H71 C7 . .
2HS H72 C7 . .
2HS C8 C7 C10 .
2HS H8 C8 . .
2HS C9 C8 H91 .
2HS H93 C9 . .
2HS H92 C9 . .
2HS H91 C9 . .
2HS C10 C8 C11 .
2HS H101 C10 . .
2HS H102 C10 . .
2HS C11 C10 C12 .
2HS C12 C11 C13 .
2HS H12 C12 . .
2HS C13 C12 C14 .
2HS H13 C13 . .
2HS C14 C13 C15 .
2HS H14 C14 . .
2HS C15 C14 C16 .
2HS H15 C15 . .
2HS C16 C15 H16 .
2HS H16 C16 . END
2HS C11 C16 . 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
2HS C6 C5 single 1.513 0.020
2HS H61 C6 single 1.059 0.020
2HS H62 C6 single 1.059 0.020
2HS H63 C6 single 1.059 0.020
2HS C5 C4 single 1.524 0.020
2HS H51 C5 single 1.092 0.020
2HS H52 C5 single 1.092 0.020
2HS C4 C3 single 1.524 0.020
2HS H41 C4 single 1.092 0.020
2HS H42 C4 single 1.092 0.020
2HS C3 C2 single 1.524 0.020
2HS H31 C3 single 1.092 0.020
2HS H32 C3 single 1.092 0.020
2HS C2 C1 single 1.524 0.020
2HS H21 C2 single 1.092 0.020
2HS H22 C2 single 1.092 0.020
2HS C1 P single 1.812 0.020
2HS H11 C1 single 1.092 0.020
2HS H12A C1 single 1.092 0.020
2HS O P single 1.610 0.020
2HS O1 P single 1.610 0.020
2HS P O2 double 1.480 0.020
2HS HO O single 0.967 0.020
2HS C7 O1 single 1.426 0.020
2HS C8 C7 single 1.524 0.020
2HS H71 C7 single 1.092 0.020
2HS H72 C7 single 1.092 0.020
2HS C9 C8 single 1.524 0.020
2HS C10 C8 single 1.524 0.020
2HS H8 C8 single 1.099 0.020
2HS H91 C9 single 1.059 0.020
2HS H92 C9 single 1.059 0.020
2HS H93 C9 single 1.059 0.020
2HS C11 C10 single 1.511 0.020
2HS H101 C10 single 1.092 0.020
2HS H102 C10 single 1.092 0.020
2HS C11 C16 double 1.390 0.020
2HS C12 C11 single 1.390 0.020
2HS C16 C15 single 1.390 0.020
2HS H16 C16 single 1.083 0.020
2HS C15 C14 double 1.390 0.020
2HS H15 C15 single 1.083 0.020
2HS C14 C13 single 1.390 0.020
2HS H14 C14 single 1.083 0.020
2HS C13 C12 double 1.390 0.020
2HS H13 C13 single 1.083 0.020
2HS H12 C12 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
2HS O2 P C1 109.500 3.000
2HS O2 P O 109.500 3.000
2HS O2 P O1 109.500 3.000
2HS C1 P O 109.500 3.000
2HS C1 P O1 109.500 3.000
2HS O P O1 109.500 3.000
2HS P C1 H11 109.500 3.000
2HS P C1 H12A 109.500 3.000
2HS P C1 C2 109.500 3.000
2HS H11 C1 H12A 107.900 3.000
2HS H11 C1 C2 109.470 3.000
2HS H12A C1 C2 109.470 3.000
2HS C1 C2 H21 109.470 3.000
2HS C1 C2 H22 109.470 3.000
2HS C1 C2 C3 111.000 3.000
2HS H21 C2 H22 107.900 3.000
2HS H21 C2 C3 109.470 3.000
2HS H22 C2 C3 109.470 3.000
2HS C2 C3 H31 109.470 3.000
2HS C2 C3 H32 109.470 3.000
2HS C2 C3 C4 111.000 3.000
2HS H31 C3 H32 107.900 3.000
2HS H31 C3 C4 109.470 3.000
2HS H32 C3 C4 109.470 3.000
2HS C3 C4 H41 109.470 3.000
2HS C3 C4 H42 109.470 3.000
2HS C3 C4 C5 111.000 3.000
2HS H41 C4 H42 107.900 3.000
2HS H41 C4 C5 109.470 3.000
2HS H42 C4 C5 109.470 3.000
2HS C4 C5 H51 109.470 3.000
2HS C4 C5 H52 109.470 3.000
2HS C4 C5 C6 111.000 3.000
2HS H51 C5 H52 107.900 3.000
2HS H51 C5 C6 109.470 3.000
2HS H52 C5 C6 109.470 3.000
2HS C5 C6 H63 109.470 3.000
2HS C5 C6 H62 109.470 3.000
2HS C5 C6 H61 109.470 3.000
2HS H63 C6 H62 109.470 3.000
2HS H63 C6 H61 109.470 3.000
2HS H62 C6 H61 109.470 3.000
2HS P O HO 120.000 3.000
2HS P O1 C7 120.500 3.000
2HS O1 C7 H71 109.470 3.000
2HS O1 C7 H72 109.470 3.000
2HS O1 C7 C8 109.470 3.000
2HS H71 C7 H72 107.900 3.000
2HS H71 C7 C8 109.470 3.000
2HS H72 C7 C8 109.470 3.000
2HS C7 C8 H8 108.340 3.000
2HS C7 C8 C9 111.000 3.000
2HS C7 C8 C10 109.470 3.000
2HS H8 C8 C9 108.340 3.000
2HS H8 C8 C10 108.340 3.000
2HS C9 C8 C10 111.000 3.000
2HS C8 C9 H93 109.470 3.000
2HS C8 C9 H92 109.470 3.000
2HS C8 C9 H91 109.470 3.000
2HS H93 C9 H92 109.470 3.000
2HS H93 C9 H91 109.470 3.000
2HS H92 C9 H91 109.470 3.000
2HS C8 C10 H101 109.470 3.000
2HS C8 C10 H102 109.470 3.000
2HS C8 C10 C11 109.470 3.000
2HS H101 C10 H102 107.900 3.000
2HS H101 C10 C11 109.470 3.000
2HS H102 C10 C11 109.470 3.000
2HS C10 C11 C12 120.000 3.000
2HS C10 C11 C16 120.000 3.000
2HS C12 C11 C16 120.000 3.000
2HS C11 C12 H12 120.000 3.000
2HS C11 C12 C13 120.000 3.000
2HS H12 C12 C13 120.000 3.000
2HS C12 C13 H13 120.000 3.000
2HS C12 C13 C14 120.000 3.000
2HS H13 C13 C14 120.000 3.000
2HS C13 C14 H14 120.000 3.000
2HS C13 C14 C15 120.000 3.000
2HS H14 C14 C15 120.000 3.000
2HS C14 C15 H15 120.000 3.000
2HS C14 C15 C16 120.000 3.000
2HS H15 C15 C16 120.000 3.000
2HS C15 C16 H16 120.000 3.000
2HS C15 C16 C11 120.000 3.000
2HS H16 C16 C11 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
2HS var_1 O2 P C1 C2 59.970 20.000 1
2HS var_2 P C1 C2 C3 177.570 20.000 3
2HS var_3 C1 C2 C3 C4 179.065 20.000 3
2HS var_4 C2 C3 C4 C5 -178.709 20.000 3
2HS var_5 C3 C4 C5 C6 178.601 20.000 3
2HS var_6 C4 C5 C6 H61 -179.977 20.000 3
2HS var_7 O2 P O HO -52.539 20.000 1
2HS var_8 O2 P O1 C7 175.414 20.000 1
2HS var_9 P O1 C7 C8 179.964 20.000 1
2HS var_10 O1 C7 C8 C10 62.383 20.000 3
2HS var_11 C7 C8 C9 H91 -177.949 20.000 3
2HS var_12 C7 C8 C10 C11 59.762 20.000 3
2HS var_13 C8 C10 C11 C12 89.974 20.000 2
2HS CONST_1 C10 C11 C16 C15 180.000 0.000 0
2HS CONST_2 C10 C11 C12 C13 180.000 0.000 0
2HS CONST_3 C11 C12 C13 C14 0.000 0.000 0
2HS CONST_4 C12 C13 C14 C15 0.000 0.000 0
2HS CONST_5 C13 C14 C15 C16 0.000 0.000 0
2HS CONST_6 C14 C15 C16 C11 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
2HS chir_01 C8 C7 C9 C10 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
2HS plan-1 C11 0.020
2HS plan-1 C10 0.020
2HS plan-1 C16 0.020
2HS plan-1 C12 0.020
2HS plan-1 C15 0.020
2HS plan-1 C14 0.020
2HS plan-1 C13 0.020
2HS plan-1 H16 0.020
2HS plan-1 H15 0.020
2HS plan-1 H14 0.020
2HS plan-1 H13 0.020
2HS plan-1 H12 0.020
# ------------------------------------------------------
|
