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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
2HR 2HR 'HEXYLPHOSPHONIC ACID (R)-2-METHYL-3-' non-polymer 47 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HR
#
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
2HR O2 O O 0.000 0.000 0.000 0.000
2HR P P P 0.000 0.078 -1.456 -0.310
2HR O O OH1 0.000 -0.809 -2.404 0.646
2HR HO H H 0.000 -0.721 -2.340 1.607
2HR C1 C CH2 0.000 -0.543 -1.856 -1.960
2HR H11 H H 0.000 -1.594 -1.561 -1.991
2HR H12A H H 0.000 -0.466 -2.938 -2.082
2HR C2 C CH2 0.000 0.214 -1.161 -3.083
2HR H21 H H 0.000 1.270 -1.425 -2.994
2HR H22 H H 0.000 0.097 -0.083 -2.954
2HR C3 C CH2 0.000 -0.300 -1.568 -4.464
2HR H31 H H 0.000 -1.362 -1.322 -4.526
2HR H32 H H 0.000 -0.171 -2.646 -4.579
2HR C4 C CH2 0.000 0.460 -0.840 -5.576
2HR H41 H H 0.000 1.516 -1.109 -5.506
2HR H42 H H 0.000 0.348 0.235 -5.425
2HR C5 C CH2 0.000 -0.075 -1.221 -6.957
2HR H51 H H 0.000 -1.139 -0.980 -6.994
2HR H52 H H 0.000 0.058 -2.297 -7.094
2HR C6 C CH3 0.000 0.655 -0.474 -8.061
2HR H63 H H 0.000 0.525 0.569 -7.929
2HR H62 H H 0.000 1.688 -0.708 -8.025
2HR H61 H H 0.000 0.262 -0.761 -9.002
2HR O1 O O2 0.000 1.557 -2.090 -0.264
2HR C7 C CH2 0.000 1.774 -3.478 -0.442
2HR H71 H H 0.000 1.913 -3.678 -1.506
2HR H72 H H 0.000 0.895 -4.018 -0.083
2HR C8 C CH1 0.000 3.015 -3.943 0.335
2HR H8 H H 0.000 3.118 -5.029 0.196
2HR C9 C CH3 0.000 2.838 -3.670 1.833
2HR H93 H H 0.000 3.670 -4.055 2.365
2HR H92 H H 0.000 2.768 -2.626 1.998
2HR H91 H H 0.000 1.953 -4.140 2.178
2HR C10 C CH2 0.000 4.318 -3.273 -0.152
2HR H101 H H 0.000 5.130 -3.654 0.469
2HR H102 H H 0.000 4.209 -2.199 0.011
2HR C11 C CR6 0.000 4.629 -3.533 -1.605
2HR C12 C CR16 0.000 4.146 -2.663 -2.571
2HR H12 H H 0.000 3.551 -1.805 -2.285
2HR C13 C CR16 0.000 4.435 -2.903 -3.914
2HR H13 H H 0.000 4.063 -2.231 -4.676
2HR C14 C CR16 0.000 5.203 -4.010 -4.275
2HR H14 H H 0.000 5.427 -4.197 -5.318
2HR C15 C CR16 0.000 5.683 -4.877 -3.293
2HR H15 H H 0.000 6.280 -5.736 -3.573
2HR C16 C CR16 0.000 5.394 -4.636 -1.949
2HR H16 H H 0.000 5.765 -5.305 -1.182
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
2HR O2 n/a P START
2HR P O2 O1 .
2HR O P HO .
2HR HO O . .
2HR C1 P C2 .
2HR H11 C1 . .
2HR H12A C1 . .
2HR C2 C1 C3 .
2HR H21 C2 . .
2HR H22 C2 . .
2HR C3 C2 C4 .
2HR H31 C3 . .
2HR H32 C3 . .
2HR C4 C3 C5 .
2HR H41 C4 . .
2HR H42 C4 . .
2HR C5 C4 C6 .
2HR H51 C5 . .
2HR H52 C5 . .
2HR C6 C5 H61 .
2HR H63 C6 . .
2HR H62 C6 . .
2HR H61 C6 . .
2HR O1 P C7 .
2HR C7 O1 C8 .
2HR H71 C7 . .
2HR H72 C7 . .
2HR C8 C7 C10 .
2HR H8 C8 . .
2HR C9 C8 H91 .
2HR H93 C9 . .
2HR H92 C9 . .
2HR H91 C9 . .
2HR C10 C8 C11 .
2HR H101 C10 . .
2HR H102 C10 . .
2HR C11 C10 C12 .
2HR C12 C11 C13 .
2HR H12 C12 . .
2HR C13 C12 C14 .
2HR H13 C13 . .
2HR C14 C13 C15 .
2HR H14 C14 . .
2HR C15 C14 C16 .
2HR H15 C15 . .
2HR C16 C15 H16 .
2HR H16 C16 . END
2HR 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
2HR C6 C5 single 1.513 0.020
2HR H61 C6 single 1.059 0.020
2HR H62 C6 single 1.059 0.020
2HR H63 C6 single 1.059 0.020
2HR C5 C4 single 1.524 0.020
2HR H51 C5 single 1.092 0.020
2HR H52 C5 single 1.092 0.020
2HR C4 C3 single 1.524 0.020
2HR H41 C4 single 1.092 0.020
2HR H42 C4 single 1.092 0.020
2HR C3 C2 single 1.524 0.020
2HR H31 C3 single 1.092 0.020
2HR H32 C3 single 1.092 0.020
2HR C2 C1 single 1.524 0.020
2HR H21 C2 single 1.092 0.020
2HR H22 C2 single 1.092 0.020
2HR C1 P single 1.812 0.020
2HR H11 C1 single 1.092 0.020
2HR H12A C1 single 1.092 0.020
2HR O P single 1.610 0.020
2HR O1 P single 1.610 0.020
2HR P O2 double 1.480 0.020
2HR HO O single 0.967 0.020
2HR C7 O1 single 1.426 0.020
2HR C8 C7 single 1.524 0.020
2HR H71 C7 single 1.092 0.020
2HR H72 C7 single 1.092 0.020
2HR C9 C8 single 1.524 0.020
2HR C10 C8 single 1.524 0.020
2HR H8 C8 single 1.099 0.020
2HR H91 C9 single 1.059 0.020
2HR H92 C9 single 1.059 0.020
2HR H93 C9 single 1.059 0.020
2HR C11 C10 single 1.511 0.020
2HR H101 C10 single 1.092 0.020
2HR H102 C10 single 1.092 0.020
2HR C11 C16 double 1.390 0.020
2HR C12 C11 single 1.390 0.020
2HR C16 C15 single 1.390 0.020
2HR H16 C16 single 1.083 0.020
2HR C15 C14 double 1.390 0.020
2HR H15 C15 single 1.083 0.020
2HR C14 C13 single 1.390 0.020
2HR H14 C14 single 1.083 0.020
2HR C13 C12 double 1.390 0.020
2HR H13 C13 single 1.083 0.020
2HR 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
2HR O2 P C1 109.500 3.000
2HR O2 P O 109.500 3.000
2HR O2 P O1 109.500 3.000
2HR C1 P O 109.500 3.000
2HR C1 P O1 109.500 3.000
2HR O P O1 109.500 3.000
2HR P C1 H11 109.500 3.000
2HR P C1 H12A 109.500 3.000
2HR P C1 C2 109.500 3.000
2HR H11 C1 H12A 107.900 3.000
2HR H11 C1 C2 109.470 3.000
2HR H12A C1 C2 109.470 3.000
2HR C1 C2 H21 109.470 3.000
2HR C1 C2 H22 109.470 3.000
2HR C1 C2 C3 111.000 3.000
2HR H21 C2 H22 107.900 3.000
2HR H21 C2 C3 109.470 3.000
2HR H22 C2 C3 109.470 3.000
2HR C2 C3 H31 109.470 3.000
2HR C2 C3 H32 109.470 3.000
2HR C2 C3 C4 111.000 3.000
2HR H31 C3 H32 107.900 3.000
2HR H31 C3 C4 109.470 3.000
2HR H32 C3 C4 109.470 3.000
2HR C3 C4 H41 109.470 3.000
2HR C3 C4 H42 109.470 3.000
2HR C3 C4 C5 111.000 3.000
2HR H41 C4 H42 107.900 3.000
2HR H41 C4 C5 109.470 3.000
2HR H42 C4 C5 109.470 3.000
2HR C4 C5 H51 109.470 3.000
2HR C4 C5 H52 109.470 3.000
2HR C4 C5 C6 111.000 3.000
2HR H51 C5 H52 107.900 3.000
2HR H51 C5 C6 109.470 3.000
2HR H52 C5 C6 109.470 3.000
2HR C5 C6 H63 109.470 3.000
2HR C5 C6 H62 109.470 3.000
2HR C5 C6 H61 109.470 3.000
2HR H63 C6 H62 109.470 3.000
2HR H63 C6 H61 109.470 3.000
2HR H62 C6 H61 109.470 3.000
2HR P O HO 120.000 3.000
2HR P O1 C7 120.500 3.000
2HR O1 C7 H71 109.470 3.000
2HR O1 C7 H72 109.470 3.000
2HR O1 C7 C8 109.470 3.000
2HR H71 C7 H72 107.900 3.000
2HR H71 C7 C8 109.470 3.000
2HR H72 C7 C8 109.470 3.000
2HR C7 C8 H8 108.340 3.000
2HR C7 C8 C9 111.000 3.000
2HR C7 C8 C10 109.470 3.000
2HR H8 C8 C9 108.340 3.000
2HR H8 C8 C10 108.340 3.000
2HR C9 C8 C10 111.000 3.000
2HR C8 C9 H93 109.470 3.000
2HR C8 C9 H92 109.470 3.000
2HR C8 C9 H91 109.470 3.000
2HR H93 C9 H92 109.470 3.000
2HR H93 C9 H91 109.470 3.000
2HR H92 C9 H91 109.470 3.000
2HR C8 C10 H101 109.470 3.000
2HR C8 C10 H102 109.470 3.000
2HR C8 C10 C11 109.470 3.000
2HR H101 C10 H102 107.900 3.000
2HR H101 C10 C11 109.470 3.000
2HR H102 C10 C11 109.470 3.000
2HR C10 C11 C12 120.000 3.000
2HR C10 C11 C16 120.000 3.000
2HR C12 C11 C16 120.000 3.000
2HR C11 C12 H12 120.000 3.000
2HR C11 C12 C13 120.000 3.000
2HR H12 C12 C13 120.000 3.000
2HR C12 C13 H13 120.000 3.000
2HR C12 C13 C14 120.000 3.000
2HR H13 C13 C14 120.000 3.000
2HR C13 C14 H14 120.000 3.000
2HR C13 C14 C15 120.000 3.000
2HR H14 C14 C15 120.000 3.000
2HR C14 C15 H15 120.000 3.000
2HR C14 C15 C16 120.000 3.000
2HR H15 C15 C16 120.000 3.000
2HR C15 C16 H16 120.000 3.000
2HR C15 C16 C11 120.000 3.000
2HR 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
2HR var_1 O2 P C1 C2 60.015 20.000 1
2HR var_2 P C1 C2 C3 177.556 20.000 3
2HR var_3 C1 C2 C3 C4 179.079 20.000 3
2HR var_4 C2 C3 C4 C5 -178.657 20.000 3
2HR var_5 C3 C4 C5 C6 178.590 20.000 3
2HR var_6 C4 C5 C6 H61 179.942 20.000 3
2HR var_7 O2 P O HO -52.539 20.000 1
2HR var_8 O2 P O1 C7 175.346 20.000 1
2HR var_9 P O1 C7 C8 -149.959 20.000 1
2HR var_10 O1 C7 C8 C10 -62.527 20.000 3
2HR var_11 C7 C8 C9 H91 56.161 20.000 3
2HR var_12 C7 C8 C10 C11 -59.669 20.000 3
2HR var_13 C8 C10 C11 C12 90.033 20.000 2
2HR CONST_1 C10 C11 C16 C15 180.000 0.000 0
2HR CONST_2 C10 C11 C12 C13 180.000 0.000 0
2HR CONST_3 C11 C12 C13 C14 0.000 0.000 0
2HR CONST_4 C12 C13 C14 C15 0.000 0.000 0
2HR CONST_5 C13 C14 C15 C16 0.000 0.000 0
2HR 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
2HR chir_01 C8 C7 C9 C10 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
2HR plan-1 C11 0.020
2HR plan-1 C10 0.020
2HR plan-1 C16 0.020
2HR plan-1 C12 0.020
2HR plan-1 C15 0.020
2HR plan-1 C14 0.020
2HR plan-1 C13 0.020
2HR plan-1 H16 0.020
2HR plan-1 H15 0.020
2HR plan-1 H14 0.020
2HR plan-1 H13 0.020
2HR plan-1 H12 0.020
# ------------------------------------------------------
|
