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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
P2C P2C '2-[(3,5-DICHLORO-4-TRIOXIDANYLPHENYL' non-polymer 29 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P2C
#
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
P2C O20 O OC -0.500 0.000 0.000 0.000
P2C C19 C C 0.000 -1.095 0.578 0.178
P2C O21 O OC -0.500 -1.635 1.200 -0.763
P2C C13 C CR6 0.000 -1.749 0.525 1.498
P2C C12 C CR16 0.000 -1.090 -0.053 2.587
P2C H12 H H 0.000 -0.095 -0.463 2.464
P2C C17 C CR16 0.000 -1.707 -0.099 3.817
P2C H17 H H 0.000 -1.198 -0.551 4.659
P2C C16 C CR16 0.000 -2.977 0.431 3.985
P2C H16 H H 0.000 -3.453 0.390 4.956
P2C C15 C CR16 0.000 -3.640 1.010 2.921
P2C H15 H H 0.000 -4.632 1.420 3.060
P2C C14 C CR6 0.000 -3.033 1.066 1.671
P2C N18 N NH1 0.000 -3.697 1.648 0.599
P2C H18 H H 0.000 -3.742 2.654 0.520
P2C C5 C CR6 0.000 -4.302 0.842 -0.370
P2C C6 C CR16 0.000 -5.038 1.423 -1.395
P2C H6 H H 0.000 -5.142 2.500 -1.445
P2C C1 C CR6 0.000 -5.637 0.626 -2.353
P2C CL8 CL CL 0.000 -6.556 1.351 -3.634
P2C C4 C CR16 0.000 -4.169 -0.538 -0.308
P2C H4 H H 0.000 -3.592 -0.991 0.489
P2C C3 C CR6 0.000 -4.773 -1.334 -1.262
P2C CL7 CL CL 0.000 -4.606 -3.061 -1.184
P2C C2 C CR6 0.000 -5.504 -0.754 -2.290
P2C O9 O O2 0.000 -6.094 -1.538 -3.232
P2C O10 O O2 0.000 -5.117 -1.707 -4.316
P2C O11 O OH1 0.000 -5.753 -2.553 -5.334
P2C H11 H H 0.000 -5.287 -2.806 -6.164
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
P2C O20 n/a C19 START
P2C C19 O20 C13 .
P2C O21 C19 . .
P2C C13 C19 C14 .
P2C C12 C13 C17 .
P2C H12 C12 . .
P2C C17 C12 C16 .
P2C H17 C17 . .
P2C C16 C17 C15 .
P2C H16 C16 . .
P2C C15 C16 H15 .
P2C H15 C15 . .
P2C C14 C13 N18 .
P2C N18 C14 C5 .
P2C H18 N18 . .
P2C C5 N18 C4 .
P2C C6 C5 C1 .
P2C H6 C6 . .
P2C C1 C6 CL8 .
P2C CL8 C1 . .
P2C C4 C5 C3 .
P2C H4 C4 . .
P2C C3 C4 C2 .
P2C CL7 C3 . .
P2C C2 C3 O9 .
P2C O9 C2 O10 .
P2C O10 O9 O11 .
P2C O11 O10 H11 .
P2C H11 O11 . END
P2C C1 C2 . ADD
P2C C14 C15 . 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
P2C CL8 C1 single 1.795 0.020
P2C C1 C2 double 1.487 0.020
P2C C1 C6 single 1.390 0.020
P2C O9 C2 single 1.370 0.020
P2C C2 C3 single 1.487 0.020
P2C O10 O9 single 1.269 0.020
P2C O11 O10 single 1.369 0.020
P2C H11 O11 single 0.967 0.020
P2C CL7 C3 single 1.795 0.020
P2C C3 C4 double 1.390 0.020
P2C C4 C5 single 1.390 0.020
P2C H4 C4 single 1.083 0.020
P2C C6 C5 double 1.390 0.020
P2C H6 C6 single 1.083 0.020
P2C C5 N18 single 1.350 0.020
P2C N18 C14 single 1.350 0.020
P2C H18 N18 single 1.010 0.020
P2C C14 C15 double 1.390 0.020
P2C C14 C13 single 1.487 0.020
P2C C15 C16 single 1.390 0.020
P2C H15 C15 single 1.083 0.020
P2C C16 C17 double 1.390 0.020
P2C H16 C16 single 1.083 0.020
P2C C17 C12 single 1.390 0.020
P2C H17 C17 single 1.083 0.020
P2C C12 C13 double 1.390 0.020
P2C H12 C12 single 1.083 0.020
P2C C13 C19 single 1.500 0.020
P2C O21 C19 deloc 1.250 0.020
P2C C19 O20 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
P2C O20 C19 O21 123.000 3.000
P2C O20 C19 C13 120.000 3.000
P2C O21 C19 C13 120.000 3.000
P2C C19 C13 C12 120.000 3.000
P2C C19 C13 C14 120.000 3.000
P2C C12 C13 C14 120.000 3.000
P2C C13 C12 H12 120.000 3.000
P2C C13 C12 C17 120.000 3.000
P2C H12 C12 C17 120.000 3.000
P2C C12 C17 H17 120.000 3.000
P2C C12 C17 C16 120.000 3.000
P2C H17 C17 C16 120.000 3.000
P2C C17 C16 H16 120.000 3.000
P2C C17 C16 C15 120.000 3.000
P2C H16 C16 C15 120.000 3.000
P2C C16 C15 H15 120.000 3.000
P2C C16 C15 C14 120.000 3.000
P2C H15 C15 C14 120.000 3.000
P2C C13 C14 N18 120.000 3.000
P2C C13 C14 C15 120.000 3.000
P2C N18 C14 C15 120.000 3.000
P2C C14 N18 H18 120.000 3.000
P2C C14 N18 C5 120.000 3.000
P2C H18 N18 C5 120.000 3.000
P2C N18 C5 C6 120.000 3.000
P2C N18 C5 C4 120.000 3.000
P2C C6 C5 C4 120.000 3.000
P2C C5 C6 H6 120.000 3.000
P2C C5 C6 C1 120.000 3.000
P2C H6 C6 C1 120.000 3.000
P2C C6 C1 CL8 120.000 3.000
P2C C6 C1 C2 120.000 3.000
P2C CL8 C1 C2 120.000 3.000
P2C C5 C4 H4 120.000 3.000
P2C C5 C4 C3 120.000 3.000
P2C H4 C4 C3 120.000 3.000
P2C C4 C3 CL7 120.000 3.000
P2C C4 C3 C2 120.000 3.000
P2C CL7 C3 C2 120.000 3.000
P2C C3 C2 O9 120.000 3.000
P2C C3 C2 C1 120.000 3.000
P2C O9 C2 C1 120.000 3.000
P2C C2 O9 O10 120.000 3.000
P2C O9 O10 O11 120.000 3.000
P2C O10 O11 H11 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
P2C var_1 O20 C19 C13 C14 -174.169 20.000 1
P2C CONST_1 C19 C13 C12 C17 180.000 0.000 0
P2C CONST_2 C13 C12 C17 C16 0.000 0.000 0
P2C CONST_3 C12 C17 C16 C15 0.000 0.000 0
P2C CONST_4 C17 C16 C15 C14 0.000 0.000 0
P2C CONST_5 C19 C13 C14 N18 0.000 0.000 0
P2C CONST_6 C13 C14 C15 C16 0.000 0.000 0
P2C var_2 C13 C14 N18 C5 77.381 20.000 1
P2C var_3 C14 N18 C5 C4 -4.052 20.000 1
P2C CONST_7 N18 C5 C6 C1 180.000 0.000 0
P2C CONST_8 C5 C6 C1 CL8 180.000 0.000 0
P2C CONST_9 C6 C1 C2 C3 0.000 0.000 0
P2C CONST_10 N18 C5 C4 C3 180.000 0.000 0
P2C CONST_11 C5 C4 C3 C2 0.000 0.000 0
P2C CONST_12 C4 C3 C2 O9 180.000 0.000 0
P2C var_4 C3 C2 O9 O10 -90.251 20.000 1
P2C var_5 C2 O9 O10 O11 -179.966 20.000 1
P2C var_6 O9 O10 O11 H11 179.984 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
P2C plan-1 C1 0.020
P2C plan-1 CL8 0.020
P2C plan-1 C2 0.020
P2C plan-1 C6 0.020
P2C plan-1 C3 0.020
P2C plan-1 C4 0.020
P2C plan-1 C5 0.020
P2C plan-1 O9 0.020
P2C plan-1 CL7 0.020
P2C plan-1 H4 0.020
P2C plan-1 H6 0.020
P2C plan-1 N18 0.020
P2C plan-1 H18 0.020
P2C plan-2 N18 0.020
P2C plan-2 C5 0.020
P2C plan-2 C14 0.020
P2C plan-2 H18 0.020
P2C plan-3 C14 0.020
P2C plan-3 N18 0.020
P2C plan-3 C15 0.020
P2C plan-3 C13 0.020
P2C plan-3 C16 0.020
P2C plan-3 C17 0.020
P2C plan-3 C12 0.020
P2C plan-3 H15 0.020
P2C plan-3 H16 0.020
P2C plan-3 H17 0.020
P2C plan-3 H12 0.020
P2C plan-3 C19 0.020
P2C plan-3 H18 0.020
P2C plan-4 C19 0.020
P2C plan-4 C13 0.020
P2C plan-4 O21 0.020
P2C plan-4 O20 0.020
# ------------------------------------------------------
|
