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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
NP5 NP5 '(5E)-12-CHLORO-13,15-DIHYDROXY-4,7,8' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NP5
#
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
NP5 O5 O O 0.000 0.000 0.000 0.000
NP5 C9 C C 0.000 -0.088 -1.166 -0.301
NP5 C8 C CH2 0.000 -0.914 -1.576 -1.493
NP5 H8C1 H H 0.000 -1.826 -2.070 -1.151
NP5 H8C2 H H 0.000 -0.339 -2.266 -2.114
NP5 C7 C CR6 0.000 -1.275 -0.355 -2.298
NP5 C6 C CR6 0.000 -0.858 -0.243 -3.606
NP5 CL1 CL CL 0.000 0.081 -1.514 -4.325
NP5 C5 C CR6 0.000 -1.186 0.886 -4.351
NP5 O4 O OH1 0.000 -0.768 0.990 -5.638
NP5 HA H H 0.000 0.094 1.426 -5.662
NP5 C4 C CR16 0.000 -1.941 1.903 -3.787
NP5 H4 H H 0.000 -2.195 2.778 -4.372
NP5 C3 C CR6 0.000 -2.371 1.800 -2.475
NP5 O3 O OH1 0.000 -3.110 2.795 -1.921
NP5 H3 H H 0.000 -4.048 2.621 -2.072
NP5 C2 C CR6 0.000 -2.040 0.664 -1.721
NP5 C1 C C 0.000 -2.501 0.543 -0.327
NP5 O1 O O -0.500 -2.204 -0.471 0.343
NP5 C10 C CH2 0.000 0.626 -2.211 0.516
NP5 H101 H H 0.000 1.475 -2.597 -0.052
NP5 H102 H H 0.000 -0.062 -3.029 0.741
NP5 C11 C CH2 0.000 1.124 -1.587 1.821
NP5 H111 H H 0.000 1.517 -0.589 1.620
NP5 H112 H H 0.000 1.915 -2.210 2.243
NP5 C12 C CH2 0.000 -0.036 -1.491 2.815
NP5 H121 H H 0.000 0.335 -1.674 3.826
NP5 H122 H H 0.000 -0.792 -2.237 2.565
NP5 C13 C C1 0.000 -0.643 -0.113 2.742
NP5 H13 H H 0.000 -0.010 0.758 2.782
NP5 C14 C C1 0.000 -1.941 0.027 2.631
NP5 H14 H H 0.000 -2.575 -0.843 2.592
NP5 C15 C CH2 0.000 -2.547 1.404 2.557
NP5 H151 H H 0.000 -1.794 2.113 2.207
NP5 H152 H H 0.000 -2.892 1.702 3.550
NP5 C16 C CH2 0.000 -3.729 1.391 1.586
NP5 H162 H H 0.000 -4.372 2.254 1.768
NP5 H161 H H 0.000 -4.308 0.474 1.714
NP5 O10 O O2 -0.500 -3.188 1.453 0.186
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
NP5 O5 n/a C9 START
NP5 C9 O5 C10 .
NP5 C8 C9 C7 .
NP5 H8C1 C8 . .
NP5 H8C2 C8 . .
NP5 C7 C8 C2 .
NP5 C6 C7 C5 .
NP5 CL1 C6 . .
NP5 C5 C6 C4 .
NP5 O4 C5 HA .
NP5 HA O4 . .
NP5 C4 C5 C3 .
NP5 H4 C4 . .
NP5 C3 C4 O3 .
NP5 O3 C3 H3 .
NP5 H3 O3 . .
NP5 C2 C7 C1 .
NP5 C1 C2 O1 .
NP5 O1 C1 . .
NP5 C10 C9 C11 .
NP5 H101 C10 . .
NP5 H102 C10 . .
NP5 C11 C10 C12 .
NP5 H111 C11 . .
NP5 H112 C11 . .
NP5 C12 C11 C13 .
NP5 H121 C12 . .
NP5 H122 C12 . .
NP5 C13 C12 C14 .
NP5 H13 C13 . .
NP5 C14 C13 C15 .
NP5 H14 C14 . .
NP5 C15 C14 C16 .
NP5 H151 C15 . .
NP5 H152 C15 . .
NP5 C16 C15 O10 .
NP5 H162 C16 . .
NP5 H161 C16 . .
NP5 O10 C16 . END
NP5 C1 O10 . ADD
NP5 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
NP5 C1 O10 deloc 1.454 0.020
NP5 C1 C2 single 1.500 0.020
NP5 O1 C1 deloc 1.220 0.020
NP5 O10 C16 single 1.426 0.020
NP5 C2 C3 double 1.487 0.020
NP5 C2 C7 single 1.487 0.020
NP5 C3 C4 single 1.390 0.020
NP5 O3 C3 single 1.362 0.020
NP5 C4 C5 double 1.390 0.020
NP5 H4 C4 single 1.083 0.020
NP5 C5 C6 single 1.487 0.020
NP5 O4 C5 single 1.362 0.020
NP5 C6 C7 double 1.487 0.020
NP5 CL1 C6 single 1.795 0.020
NP5 C7 C8 single 1.511 0.020
NP5 C8 C9 single 1.510 0.020
NP5 H8C1 C8 single 1.092 0.020
NP5 H8C2 C8 single 1.092 0.020
NP5 C10 C9 single 1.510 0.020
NP5 C9 O5 double 1.220 0.020
NP5 C11 C10 single 1.524 0.020
NP5 H101 C10 single 1.092 0.020
NP5 H102 C10 single 1.092 0.020
NP5 C12 C11 single 1.524 0.020
NP5 H111 C11 single 1.092 0.020
NP5 H112 C11 single 1.092 0.020
NP5 C13 C12 single 1.510 0.020
NP5 H121 C12 single 1.092 0.020
NP5 H122 C12 single 1.092 0.020
NP5 C14 C13 double 1.330 0.020
NP5 H13 C13 single 1.077 0.020
NP5 C15 C14 single 1.510 0.020
NP5 H14 C14 single 1.077 0.020
NP5 C16 C15 single 1.524 0.020
NP5 H151 C15 single 1.092 0.020
NP5 H152 C15 single 1.092 0.020
NP5 H161 C16 single 1.092 0.020
NP5 H162 C16 single 1.092 0.020
NP5 H3 O3 single 0.967 0.020
NP5 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
NP5 O5 C9 C8 120.500 3.000
NP5 O5 C9 C10 120.500 3.000
NP5 C8 C9 C10 120.000 3.000
NP5 C9 C8 H8C1 109.470 3.000
NP5 C9 C8 H8C2 109.470 3.000
NP5 C9 C8 C7 109.470 3.000
NP5 H8C1 C8 H8C2 107.900 3.000
NP5 H8C1 C8 C7 109.470 3.000
NP5 H8C2 C8 C7 109.470 3.000
NP5 C8 C7 C6 120.000 3.000
NP5 C8 C7 C2 120.000 3.000
NP5 C6 C7 C2 120.000 3.000
NP5 C7 C6 CL1 120.000 3.000
NP5 C7 C6 C5 120.000 3.000
NP5 CL1 C6 C5 120.000 3.000
NP5 C6 C5 O4 120.000 3.000
NP5 C6 C5 C4 120.000 3.000
NP5 O4 C5 C4 120.000 3.000
NP5 C5 O4 HA 109.470 3.000
NP5 C5 C4 H4 120.000 3.000
NP5 C5 C4 C3 120.000 3.000
NP5 H4 C4 C3 120.000 3.000
NP5 C4 C3 O3 120.000 3.000
NP5 C4 C3 C2 120.000 3.000
NP5 O3 C3 C2 120.000 3.000
NP5 C3 O3 H3 109.470 3.000
NP5 C7 C2 C1 120.000 3.000
NP5 C7 C2 C3 120.000 3.000
NP5 C1 C2 C3 120.000 3.000
NP5 C2 C1 O1 120.500 3.000
NP5 C2 C1 O10 120.000 3.000
NP5 O1 C1 O10 119.000 3.000
NP5 C9 C10 H101 109.470 3.000
NP5 C9 C10 H102 109.470 3.000
NP5 C9 C10 C11 109.470 3.000
NP5 H101 C10 H102 107.900 3.000
NP5 H101 C10 C11 109.470 3.000
NP5 H102 C10 C11 109.470 3.000
NP5 C10 C11 H111 109.470 3.000
NP5 C10 C11 H112 109.470 3.000
NP5 C10 C11 C12 111.000 3.000
NP5 H111 C11 H112 107.900 3.000
NP5 H111 C11 C12 109.470 3.000
NP5 H112 C11 C12 109.470 3.000
NP5 C11 C12 H121 109.470 3.000
NP5 C11 C12 H122 109.470 3.000
NP5 C11 C12 C13 109.470 3.000
NP5 H121 C12 H122 107.900 3.000
NP5 H121 C12 C13 109.470 3.000
NP5 H122 C12 C13 109.470 3.000
NP5 C12 C13 H13 120.000 3.000
NP5 C12 C13 C14 120.000 3.000
NP5 H13 C13 C14 120.000 3.000
NP5 C13 C14 H14 120.000 3.000
NP5 C13 C14 C15 120.000 3.000
NP5 H14 C14 C15 120.000 3.000
NP5 C14 C15 H151 109.470 3.000
NP5 C14 C15 H152 109.470 3.000
NP5 C14 C15 C16 109.470 3.000
NP5 H151 C15 H152 107.900 3.000
NP5 H151 C15 C16 109.470 3.000
NP5 H152 C15 C16 109.470 3.000
NP5 C15 C16 H162 109.470 3.000
NP5 C15 C16 H161 109.470 3.000
NP5 C15 C16 O10 109.470 3.000
NP5 H162 C16 H161 107.900 3.000
NP5 H162 C16 O10 109.470 3.000
NP5 H161 C16 O10 109.470 3.000
NP5 C16 O10 C1 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
NP5 var_1 O5 C9 C8 C7 11.969 20.000 3
NP5 var_2 C9 C8 C7 C2 -61.312 20.000 2
NP5 CONST_1 C8 C7 C6 C5 180.000 0.000 0
NP5 CONST_2 C7 C6 C5 C4 0.000 0.000 0
NP5 var_3 C6 C5 O4 HA -90.276 20.000 1
NP5 CONST_3 C6 C5 C4 C3 0.000 0.000 0
NP5 CONST_4 C5 C4 C3 O3 180.000 0.000 0
NP5 var_4 C4 C3 O3 H3 90.001 20.000 1
NP5 CONST_5 C8 C7 C2 C1 0.000 0.000 0
NP5 CONST_6 C7 C2 C3 C4 0.000 0.000 0
NP5 var_5 C7 C2 C1 O1 0.257 20.000 1
NP5 var_6 C2 C1 O10 C16 178.276 20.000 1
NP5 var_7 O5 C9 C10 C11 12.400 20.000 3
NP5 var_8 C9 C10 C11 C12 79.482 20.000 3
NP5 var_9 C10 C11 C12 C13 -95.790 20.000 3
NP5 var_10 C11 C12 C13 C14 131.020 20.000 1
NP5 CONST_7 C12 C13 C14 C15 -179.952 0.000 0
NP5 var_11 C13 C14 C15 C16 142.943 20.000 1
NP5 var_12 C14 C15 C16 O10 -79.328 20.000 3
NP5 var_13 C15 C16 O10 C1 65.407 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
NP5 plan-1 C1 0.020
NP5 plan-1 O10 0.020
NP5 plan-1 C2 0.020
NP5 plan-1 O1 0.020
NP5 plan-2 C2 0.020
NP5 plan-2 C1 0.020
NP5 plan-2 C3 0.020
NP5 plan-2 C7 0.020
NP5 plan-2 C4 0.020
NP5 plan-2 C5 0.020
NP5 plan-2 C6 0.020
NP5 plan-2 O3 0.020
NP5 plan-2 H4 0.020
NP5 plan-2 O4 0.020
NP5 plan-2 CL1 0.020
NP5 plan-2 C8 0.020
NP5 plan-3 C9 0.020
NP5 plan-3 C8 0.020
NP5 plan-3 C10 0.020
NP5 plan-3 O5 0.020
NP5 plan-4 C13 0.020
NP5 plan-4 C12 0.020
NP5 plan-4 C14 0.020
NP5 plan-4 H13 0.020
NP5 plan-4 C15 0.020
NP5 plan-4 H14 0.020
# ------------------------------------------------------
|
