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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
238 238 '. ' non-polymer 42 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_238
#
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
238 O1 O OC -0.500 0.000 0.000 0.000
238 C5 C C 0.000 -0.890 0.009 -0.879
238 O2 O OC -0.500 -0.598 0.302 -2.060
238 C4 C CR6 0.000 -2.284 -0.327 -0.525
238 C6 C CR66 0.000 -2.773 -1.705 -0.585
238 C10 C CR16 0.000 -1.943 -2.759 -0.982
238 H10 H H 0.000 -0.912 -2.568 -1.253
238 C14 C CR6 0.000 -2.440 -4.030 -1.025
238 CL1 CL CL 0.000 -1.410 -5.338 -1.515
238 C15 C CR16 0.000 -3.766 -4.290 -0.679
238 H15 H H 0.000 -4.138 -5.306 -0.721
238 C11 C CR16 0.000 -4.599 -3.287 -0.289
238 H11 H H 0.000 -5.626 -3.506 -0.023
238 C7 C CR66 0.000 -4.122 -1.964 -0.232
238 N1 N NRD6 0.000 -4.917 -0.961 0.145
238 C2 C CR6 0.000 -3.184 0.651 -0.126
238 C1 C CH3 0.000 -2.753 2.093 -0.046
238 H13A H H 0.000 -1.999 2.277 -0.767
238 H12A H H 0.000 -3.584 2.720 -0.238
238 H11A H H 0.000 -2.374 2.295 0.921
238 C3 C CR6 0.000 -4.497 0.284 0.206
238 C23 C CR6 0.000 -5.446 1.338 0.637
238 C8 C CR16 0.000 -4.992 2.419 1.393
238 H8 H H 0.000 -3.946 2.488 1.665
238 C12 C CR16 0.000 -5.874 3.398 1.793
238 H12 H H 0.000 -5.522 4.237 2.380
238 C9 C CR16 0.000 -6.795 1.246 0.291
238 H9 H H 0.000 -7.148 0.405 -0.293
238 C13 C CR16 0.000 -7.676 2.226 0.690
238 H13 H H 0.000 -8.723 2.155 0.422
238 C16 C CR6 0.000 -7.221 3.310 1.441
238 C17 C CR6 0.000 -8.171 4.364 1.872
238 C19 C CR6 0.000 -9.026 4.958 0.943
238 F1 F F 0.000 -8.993 4.574 -0.352
238 C18 C CR16 0.000 -8.209 4.770 3.205
238 H18 H H 0.000 -7.542 4.318 3.929
238 C20 C CR16 0.000 -9.099 5.748 3.601
238 H20 H H 0.000 -9.130 6.061 4.637
238 C21 C CR16 0.000 -9.949 6.329 2.678
238 H21 H H 0.000 -10.646 7.095 2.995
238 C22 C CR16 0.000 -9.914 5.936 1.352
238 H22 H H 0.000 -10.583 6.394 0.634
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
238 O1 n/a C5 START
238 C5 O1 C4 .
238 O2 C5 . .
238 C4 C5 C2 .
238 C6 C4 C7 .
238 C10 C6 C14 .
238 H10 C10 . .
238 C14 C10 C15 .
238 CL1 C14 . .
238 C15 C14 C11 .
238 H15 C15 . .
238 C11 C15 H11 .
238 H11 C11 . .
238 C7 C6 N1 .
238 N1 C7 . .
238 C2 C4 C3 .
238 C1 C2 H11A .
238 H13A C1 . .
238 H12A C1 . .
238 H11A C1 . .
238 C3 C2 C23 .
238 C23 C3 C9 .
238 C8 C23 C12 .
238 H8 C8 . .
238 C12 C8 H12 .
238 H12 C12 . .
238 C9 C23 C13 .
238 H9 C9 . .
238 C13 C9 C16 .
238 H13 C13 . .
238 C16 C13 C17 .
238 C17 C16 C18 .
238 C19 C17 F1 .
238 F1 C19 . .
238 C18 C17 C20 .
238 H18 C18 . .
238 C20 C18 C21 .
238 H20 C20 . .
238 C21 C20 C22 .
238 H21 C21 . .
238 C22 C21 H22 .
238 H22 C22 . END
238 C19 C22 . ADD
238 C16 C12 . ADD
238 C3 N1 . ADD
238 C7 C11 . 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
238 F1 C19 single 1.345 0.020
238 C19 C22 double 1.390 0.020
238 C19 C17 single 1.487 0.020
238 C22 C21 single 1.390 0.020
238 H22 C22 single 1.083 0.020
238 C21 C20 double 1.390 0.020
238 H21 C21 single 1.083 0.020
238 C20 C18 single 1.390 0.020
238 H20 C20 single 1.083 0.020
238 C18 C17 double 1.390 0.020
238 H18 C18 single 1.083 0.020
238 C17 C16 single 1.487 0.020
238 C16 C12 single 1.390 0.020
238 C16 C13 double 1.390 0.020
238 C12 C8 double 1.390 0.020
238 H12 C12 single 1.083 0.020
238 C13 C9 single 1.390 0.020
238 H13 C13 single 1.083 0.020
238 C9 C23 double 1.390 0.020
238 H9 C9 single 1.083 0.020
238 C8 C23 single 1.390 0.020
238 C23 C3 single 1.487 0.020
238 H8 C8 single 1.083 0.020
238 C3 C2 single 1.487 0.020
238 C3 N1 double 1.350 0.020
238 N1 C7 single 1.350 0.020
238 C7 C6 single 1.490 0.020
238 C7 C11 double 1.390 0.020
238 C11 C15 single 1.390 0.020
238 H11 C11 single 1.083 0.020
238 C15 C14 double 1.390 0.020
238 H15 C15 single 1.083 0.020
238 C14 C10 single 1.390 0.020
238 CL1 C14 single 1.795 0.020
238 C10 C6 double 1.390 0.020
238 H10 C10 single 1.083 0.020
238 C6 C4 single 1.490 0.020
238 C4 C5 single 1.500 0.020
238 C2 C4 double 1.487 0.020
238 O2 C5 deloc 1.250 0.020
238 C5 O1 deloc 1.250 0.020
238 C1 C2 single 1.506 0.020
238 H11A C1 single 1.059 0.020
238 H12A C1 single 1.059 0.020
238 H13A C1 single 1.059 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
238 O1 C5 O2 123.000 3.000
238 O1 C5 C4 120.000 3.000
238 O2 C5 C4 120.000 3.000
238 C5 C4 C6 120.000 3.000
238 C5 C4 C2 120.000 3.000
238 C6 C4 C2 120.000 3.000
238 C4 C6 C10 120.000 3.000
238 C4 C6 C7 120.000 3.000
238 C10 C6 C7 120.000 3.000
238 C6 C10 H10 120.000 3.000
238 C6 C10 C14 120.000 3.000
238 H10 C10 C14 120.000 3.000
238 C10 C14 CL1 120.000 3.000
238 C10 C14 C15 120.000 3.000
238 CL1 C14 C15 120.000 3.000
238 C14 C15 H15 120.000 3.000
238 C14 C15 C11 120.000 3.000
238 H15 C15 C11 120.000 3.000
238 C15 C11 H11 120.000 3.000
238 C15 C11 C7 120.000 3.000
238 H11 C11 C7 120.000 3.000
238 C6 C7 N1 120.000 3.000
238 C6 C7 C11 120.000 3.000
238 N1 C7 C11 120.000 3.000
238 C7 N1 C3 120.000 3.000
238 C4 C2 C1 120.000 3.000
238 C4 C2 C3 120.000 3.000
238 C1 C2 C3 120.000 3.000
238 C2 C1 H13A 109.470 3.000
238 C2 C1 H12A 109.470 3.000
238 C2 C1 H11A 109.470 3.000
238 H13A C1 H12A 109.470 3.000
238 H13A C1 H11A 109.470 3.000
238 H12A C1 H11A 109.470 3.000
238 C2 C3 C23 120.000 3.000
238 C2 C3 N1 120.000 3.000
238 C23 C3 N1 120.000 3.000
238 C3 C23 C8 120.000 3.000
238 C3 C23 C9 120.000 3.000
238 C8 C23 C9 120.000 3.000
238 C23 C8 H8 120.000 3.000
238 C23 C8 C12 120.000 3.000
238 H8 C8 C12 120.000 3.000
238 C8 C12 H12 120.000 3.000
238 C8 C12 C16 120.000 3.000
238 H12 C12 C16 120.000 3.000
238 C23 C9 H9 120.000 3.000
238 C23 C9 C13 120.000 3.000
238 H9 C9 C13 120.000 3.000
238 C9 C13 H13 120.000 3.000
238 C9 C13 C16 120.000 3.000
238 H13 C13 C16 120.000 3.000
238 C13 C16 C17 120.000 3.000
238 C13 C16 C12 120.000 3.000
238 C17 C16 C12 120.000 3.000
238 C16 C17 C19 120.000 3.000
238 C16 C17 C18 120.000 3.000
238 C19 C17 C18 120.000 3.000
238 C17 C19 F1 120.000 3.000
238 C17 C19 C22 120.000 3.000
238 F1 C19 C22 120.000 3.000
238 C17 C18 H18 120.000 3.000
238 C17 C18 C20 120.000 3.000
238 H18 C18 C20 120.000 3.000
238 C18 C20 H20 120.000 3.000
238 C18 C20 C21 120.000 3.000
238 H20 C20 C21 120.000 3.000
238 C20 C21 H21 120.000 3.000
238 C20 C21 C22 120.000 3.000
238 H21 C21 C22 120.000 3.000
238 C21 C22 H22 120.000 3.000
238 C21 C22 C19 120.000 3.000
238 H22 C22 C19 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
238 var_1 O1 C5 C4 C2 90.315 20.000 1
238 CONST_1 C5 C4 C6 C7 180.000 0.000 0
238 CONST_2 C4 C6 C10 C14 180.000 0.000 0
238 CONST_3 C6 C10 C14 C15 0.000 0.000 0
238 CONST_4 C10 C14 C15 C11 0.000 0.000 0
238 CONST_5 C14 C15 C11 C7 0.000 0.000 0
238 CONST_6 C4 C6 C7 N1 0.000 0.000 0
238 CONST_7 C6 C7 C11 C15 0.000 0.000 0
238 CONST_8 C6 C7 N1 C3 0.000 0.000 0
238 CONST_9 C5 C4 C2 C3 180.000 0.000 0
238 var_2 C4 C2 C1 H11A -89.744 20.000 1
238 CONST_10 C4 C2 C3 C23 180.000 0.000 0
238 CONST_11 C2 C3 N1 C7 0.000 0.000 0
238 CONST_12 C2 C3 C23 C9 180.000 0.000 0
238 CONST_13 C3 C23 C8 C12 180.000 0.000 0
238 CONST_14 C23 C8 C12 C16 0.000 0.000 0
238 CONST_15 C3 C23 C9 C13 180.000 0.000 0
238 CONST_16 C23 C9 C13 C16 0.000 0.000 0
238 CONST_17 C9 C13 C16 C17 180.000 0.000 0
238 CONST_18 C13 C16 C12 C8 0.000 0.000 0
238 CONST_19 C13 C16 C17 C18 180.000 0.000 0
238 CONST_20 C16 C17 C19 F1 0.000 0.000 0
238 CONST_21 C17 C19 C22 C21 0.000 0.000 0
238 CONST_22 C16 C17 C18 C20 180.000 0.000 0
238 CONST_23 C17 C18 C20 C21 0.000 0.000 0
238 CONST_24 C18 C20 C21 C22 0.000 0.000 0
238 CONST_25 C20 C21 C22 C19 0.000 0.000 0
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
238 plan-1 C19 0.020
238 plan-1 F1 0.020
238 plan-1 C22 0.020
238 plan-1 C17 0.020
238 plan-1 C21 0.020
238 plan-1 C20 0.020
238 plan-1 C18 0.020
238 plan-1 H22 0.020
238 plan-1 H21 0.020
238 plan-1 H20 0.020
238 plan-1 H18 0.020
238 plan-1 C16 0.020
238 plan-2 C16 0.020
238 plan-2 C17 0.020
238 plan-2 C12 0.020
238 plan-2 C13 0.020
238 plan-2 C9 0.020
238 plan-2 C23 0.020
238 plan-2 C8 0.020
238 plan-2 H12 0.020
238 plan-2 H13 0.020
238 plan-2 H9 0.020
238 plan-2 C3 0.020
238 plan-2 H8 0.020
238 plan-3 C3 0.020
238 plan-3 C23 0.020
238 plan-3 N1 0.020
238 plan-3 C2 0.020
238 plan-3 C4 0.020
238 plan-3 C7 0.020
238 plan-3 C11 0.020
238 plan-3 C6 0.020
238 plan-3 C15 0.020
238 plan-3 C14 0.020
238 plan-3 C10 0.020
238 plan-3 H11 0.020
238 plan-3 H15 0.020
238 plan-3 CL1 0.020
238 plan-3 H10 0.020
238 plan-3 C5 0.020
238 plan-3 C1 0.020
238 plan-4 C5 0.020
238 plan-4 C4 0.020
238 plan-4 O2 0.020
238 plan-4 O1 0.020
# ------------------------------------------------------
|
