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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
P2N P2N '(5Z)-13-CHLORO-14,16-DIHYDROXY-3,4,7' non-polymer 42 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2N
#
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
P2N O5 O O 0.000 0.000 0.000 0.000
P2N C9 C C 0.000 -0.592 -1.018 0.270
P2N C8 C CH2 0.000 -1.470 -1.075 1.493
P2N H8C1 H H 0.000 -1.139 -1.889 2.141
P2N H8C2 H H 0.000 -2.505 -1.252 1.190
P2N C7 C CR6 0.000 -1.380 0.231 2.239
P2N C6 C CR6 0.000 -0.597 0.326 3.367
P2N CL1 CL CL 0.000 0.286 -1.060 3.927
P2N C5 C CR6 0.000 -0.514 1.529 4.063
P2N O4 O OH1 0.000 0.256 1.613 5.178
P2N HA H H 0.000 -0.276 1.390 5.953
P2N C4 C CR16 0.000 -1.212 2.643 3.621
P2N H4 H H 0.000 -1.142 3.577 4.165
P2N C3 C CR6 0.000 -1.999 2.561 2.486
P2N O3 O OH1 0.000 -2.682 3.650 2.051
P2N H3 H H 0.000 -2.130 4.151 1.437
P2N C2 C CR6 0.000 -2.087 1.349 1.783
P2N C10 C CH2 0.000 -0.452 -2.228 -0.617
P2N H101 H H 0.000 -1.112 -3.020 -0.256
P2N H102 H H 0.000 0.582 -2.578 -0.593
P2N C11 C CH2 0.000 -0.835 -1.857 -2.051
P2N H111 H H 0.000 0.020 -2.023 -2.710
P2N H112 H H 0.000 -1.123 -0.805 -2.090
P2N C12 C CH2 0.000 -2.008 -2.727 -2.507
P2N H121 H H 0.000 -2.504 -3.155 -1.633
P2N H122 H H 0.000 -1.637 -3.532 -3.144
P2N C13 C CH2 0.000 -3.003 -1.870 -3.292
P2N H131 H H 0.000 -3.574 -2.507 -3.971
P2N H132 H H 0.000 -2.460 -1.119 -3.869
P2N C14 C C1 0.000 -3.943 -1.186 -2.333
P2N H14 H H 0.000 -4.627 -1.770 -1.740
P2N C15 C C1 0.000 -3.929 0.119 -2.221
P2N H15 H H 0.000 -3.247 0.703 -2.815
P2N C16 C CH2 0.000 -4.867 0.803 -1.259
P2N H161 H H 0.000 -4.854 0.277 -0.303
P2N H162 H H 0.000 -5.879 0.789 -1.668
P2N C17 C CH2 0.000 -4.417 2.252 -1.053
P2N H171 H H 0.000 -5.276 2.908 -0.898
P2N H172 H H 0.000 -3.840 2.607 -1.909
P2N O1 O O2 -0.500 -3.551 2.260 0.175
P2N C1 C C 0.000 -2.919 1.256 0.574
P2N O2 O O -0.500 -2.996 0.177 -0.054
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
P2N O5 n/a C9 START
P2N C9 O5 C10 .
P2N C8 C9 C7 .
P2N H8C1 C8 . .
P2N H8C2 C8 . .
P2N C7 C8 C2 .
P2N C6 C7 C5 .
P2N CL1 C6 . .
P2N C5 C6 C4 .
P2N O4 C5 HA .
P2N HA O4 . .
P2N C4 C5 C3 .
P2N H4 C4 . .
P2N C3 C4 O3 .
P2N O3 C3 H3 .
P2N H3 O3 . .
P2N C2 C7 . .
P2N C10 C9 C11 .
P2N H101 C10 . .
P2N H102 C10 . .
P2N C11 C10 C12 .
P2N H111 C11 . .
P2N H112 C11 . .
P2N C12 C11 C13 .
P2N H121 C12 . .
P2N H122 C12 . .
P2N C13 C12 C14 .
P2N H131 C13 . .
P2N H132 C13 . .
P2N C14 C13 C15 .
P2N H14 C14 . .
P2N C15 C14 C16 .
P2N H15 C15 . .
P2N C16 C15 C17 .
P2N H161 C16 . .
P2N H162 C16 . .
P2N C17 C16 O1 .
P2N H171 C17 . .
P2N H172 C17 . .
P2N O1 C17 C1 .
P2N C1 O1 O2 .
P2N O2 C1 . END
P2N C1 C2 . ADD
P2N C2 C3 . 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
P2N C1 C2 single 1.500 0.020
P2N C1 O1 deloc 1.454 0.020
P2N O2 C1 deloc 1.220 0.020
P2N C2 C3 double 1.487 0.020
P2N C2 C7 single 1.487 0.020
P2N C3 C4 single 1.390 0.020
P2N O3 C3 single 1.362 0.020
P2N C4 C5 double 1.390 0.020
P2N H4 C4 single 1.083 0.020
P2N C5 C6 single 1.487 0.020
P2N O4 C5 single 1.362 0.020
P2N C6 C7 double 1.487 0.020
P2N CL1 C6 single 1.795 0.020
P2N C7 C8 single 1.511 0.020
P2N C8 C9 single 1.510 0.020
P2N H8C1 C8 single 1.092 0.020
P2N H8C2 C8 single 1.092 0.020
P2N C10 C9 single 1.510 0.020
P2N C9 O5 double 1.220 0.020
P2N C11 C10 single 1.524 0.020
P2N H101 C10 single 1.092 0.020
P2N H102 C10 single 1.092 0.020
P2N C12 C11 single 1.524 0.020
P2N H111 C11 single 1.092 0.020
P2N H112 C11 single 1.092 0.020
P2N C13 C12 single 1.524 0.020
P2N H121 C12 single 1.092 0.020
P2N H122 C12 single 1.092 0.020
P2N C14 C13 single 1.510 0.020
P2N H131 C13 single 1.092 0.020
P2N H132 C13 single 1.092 0.020
P2N C15 C14 double 1.330 0.020
P2N H14 C14 single 1.077 0.020
P2N C16 C15 single 1.510 0.020
P2N H15 C15 single 1.077 0.020
P2N C17 C16 single 1.524 0.020
P2N H161 C16 single 1.092 0.020
P2N H162 C16 single 1.092 0.020
P2N O1 C17 single 1.426 0.020
P2N H171 C17 single 1.092 0.020
P2N H172 C17 single 1.092 0.020
P2N H3 O3 single 0.967 0.020
P2N HA O4 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
P2N O5 C9 C8 120.500 3.000
P2N O5 C9 C10 120.500 3.000
P2N C8 C9 C10 120.000 3.000
P2N C9 C8 H8C1 109.470 3.000
P2N C9 C8 H8C2 109.470 3.000
P2N C9 C8 C7 109.470 3.000
P2N H8C1 C8 H8C2 107.900 3.000
P2N H8C1 C8 C7 109.470 3.000
P2N H8C2 C8 C7 109.470 3.000
P2N C8 C7 C6 120.000 3.000
P2N C8 C7 C2 120.000 3.000
P2N C6 C7 C2 120.000 3.000
P2N C7 C6 CL1 120.000 3.000
P2N C7 C6 C5 120.000 3.000
P2N CL1 C6 C5 120.000 3.000
P2N C6 C5 O4 120.000 3.000
P2N C6 C5 C4 120.000 3.000
P2N O4 C5 C4 120.000 3.000
P2N C5 O4 HA 109.470 3.000
P2N C5 C4 H4 120.000 3.000
P2N C5 C4 C3 120.000 3.000
P2N H4 C4 C3 120.000 3.000
P2N C4 C3 O3 120.000 3.000
P2N C4 C3 C2 120.000 3.000
P2N O3 C3 C2 120.000 3.000
P2N C3 O3 H3 109.470 3.000
P2N C7 C2 C1 120.000 3.000
P2N C7 C2 C3 120.000 3.000
P2N C1 C2 C3 120.000 3.000
P2N C9 C10 H101 109.470 3.000
P2N C9 C10 H102 109.470 3.000
P2N C9 C10 C11 109.470 3.000
P2N H101 C10 H102 107.900 3.000
P2N H101 C10 C11 109.470 3.000
P2N H102 C10 C11 109.470 3.000
P2N C10 C11 H111 109.470 3.000
P2N C10 C11 H112 109.470 3.000
P2N C10 C11 C12 111.000 3.000
P2N H111 C11 H112 107.900 3.000
P2N H111 C11 C12 109.470 3.000
P2N H112 C11 C12 109.470 3.000
P2N C11 C12 H121 109.470 3.000
P2N C11 C12 H122 109.470 3.000
P2N C11 C12 C13 111.000 3.000
P2N H121 C12 H122 107.900 3.000
P2N H121 C12 C13 109.470 3.000
P2N H122 C12 C13 109.470 3.000
P2N C12 C13 H131 109.470 3.000
P2N C12 C13 H132 109.470 3.000
P2N C12 C13 C14 109.470 3.000
P2N H131 C13 H132 107.900 3.000
P2N H131 C13 C14 109.470 3.000
P2N H132 C13 C14 109.470 3.000
P2N C13 C14 H14 120.000 3.000
P2N C13 C14 C15 120.000 3.000
P2N H14 C14 C15 120.000 3.000
P2N C14 C15 H15 120.000 3.000
P2N C14 C15 C16 120.000 3.000
P2N H15 C15 C16 120.000 3.000
P2N C15 C16 H161 109.470 3.000
P2N C15 C16 H162 109.470 3.000
P2N C15 C16 C17 109.470 3.000
P2N H161 C16 H162 107.900 3.000
P2N H161 C16 C17 109.470 3.000
P2N H162 C16 C17 109.470 3.000
P2N C16 C17 H171 109.470 3.000
P2N C16 C17 H172 109.470 3.000
P2N C16 C17 O1 109.470 3.000
P2N H171 C17 H172 107.900 3.000
P2N H171 C17 O1 109.470 3.000
P2N H172 C17 O1 109.470 3.000
P2N C17 O1 C1 120.000 3.000
P2N O1 C1 O2 119.000 3.000
P2N O1 C1 C2 120.000 3.000
P2N O2 C1 C2 120.500 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
P2N var_1 O5 C9 C8 C7 -2.984 20.000 3
P2N var_2 C9 C8 C7 C2 78.166 20.000 2
P2N CONST_1 C8 C7 C6 C5 180.000 0.000 0
P2N CONST_2 C7 C6 C5 C4 0.000 0.000 0
P2N var_3 C6 C5 O4 HA -90.255 20.000 1
P2N CONST_3 C6 C5 C4 C3 0.000 0.000 0
P2N CONST_4 C5 C4 C3 O3 180.000 0.000 0
P2N var_4 C4 C3 O3 H3 89.955 20.000 1
P2N CONST_5 C8 C7 C2 C1 0.000 0.000 0
P2N CONST_6 C7 C2 C3 C4 0.000 0.000 0
P2N var_5 O5 C9 C10 C11 -55.875 20.000 3
P2N var_6 C9 C10 C11 C12 -120.376 20.000 3
P2N var_7 C10 C11 C12 C13 138.716 20.000 3
P2N var_8 C11 C12 C13 C14 -84.791 20.000 3
P2N var_9 C12 C13 C14 C15 114.589 20.000 1
P2N CONST_7 C13 C14 C15 C16 -179.844 0.000 0
P2N var_10 C14 C15 C16 C17 165.663 20.000 1
P2N var_11 C15 C16 C17 O1 -94.464 20.000 3
P2N var_12 C16 C17 O1 C1 25.607 20.000 1
P2N var_13 C17 O1 C1 O2 -0.345 20.000 1
P2N var_14 O1 C1 C2 C7 179.819 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
P2N plan-1 C1 0.020
P2N plan-1 C2 0.020
P2N plan-1 O1 0.020
P2N plan-1 O2 0.020
P2N plan-2 C2 0.020
P2N plan-2 C1 0.020
P2N plan-2 C3 0.020
P2N plan-2 C7 0.020
P2N plan-2 C4 0.020
P2N plan-2 C5 0.020
P2N plan-2 C6 0.020
P2N plan-2 O3 0.020
P2N plan-2 H4 0.020
P2N plan-2 O4 0.020
P2N plan-2 CL1 0.020
P2N plan-2 C8 0.020
P2N plan-3 C9 0.020
P2N plan-3 C8 0.020
P2N plan-3 C10 0.020
P2N plan-3 O5 0.020
P2N plan-4 C14 0.020
P2N plan-4 C13 0.020
P2N plan-4 C15 0.020
P2N plan-4 H14 0.020
P2N plan-4 C16 0.020
P2N plan-4 H15 0.020
# ------------------------------------------------------
|
