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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
2UN 2UN '{4-[2-BENZYL-3-METHOXY-2-(METHOXYCAR' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2UN
#
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
2UN O3 O O -0.500 0.000 0.000 0.000
2UN C9 C C 0.000 -0.724 -0.752 0.690
2UN O4 O O2 -0.500 -0.293 -1.865 1.062
2UN C18 C CH3 0.000 1.080 -2.366 0.723
2UN H183 H H 0.000 1.201 -2.430 -0.333
2UN H182 H H 0.000 1.821 -1.707 1.110
2UN H181 H H 0.000 1.235 -3.333 1.141
2UN C7 C CT 0.000 -2.116 -0.317 1.070
2UN C8 C C 0.000 -2.387 1.051 0.500
2UN O1 O O2 -0.500 -3.492 1.603 0.698
2UN C17 C CH3 0.000 -3.834 2.962 0.164
2UN H173 H H 0.000 -3.157 3.692 0.543
2UN H172 H H 0.000 -3.778 2.968 -0.900
2UN H171 H H 0.000 -4.823 3.236 0.452
2UN O2 O O -0.500 -1.508 1.636 -0.171
2UN C10 C CH2 0.000 -2.236 -0.267 2.594
2UN H101 H H 0.000 -2.040 -1.259 3.006
2UN H102 H H 0.000 -3.244 0.047 2.869
2UN C11 C CR6 0.000 -1.234 0.714 3.145
2UN C14 C CR16 0.000 -1.584 2.041 3.307
2UN H14 H H 0.000 -2.578 2.375 3.038
2UN C15 C CR16 0.000 -0.665 2.942 3.813
2UN H15 H H 0.000 -0.940 3.982 3.938
2UN C12 C CR16 0.000 0.603 2.515 4.158
2UN H12 H H 0.000 1.323 3.221 4.554
2UN C16 C CR16 0.000 0.953 1.186 3.998
2UN H16 H H 0.000 1.948 0.852 4.266
2UN C13 C CR16 0.000 0.032 0.286 3.496
2UN H13 H H 0.000 0.304 -0.756 3.378
2UN C19 C CH2 0.000 -3.132 -1.313 0.510
2UN H191 H H 0.000 -4.140 -0.998 0.787
2UN H192 H H 0.000 -2.935 -2.304 0.924
2UN C3 C CR6 0.000 -3.014 -1.362 -0.992
2UN C1 C CR16 0.000 -2.149 -2.262 -1.587
2UN H1 H H 0.000 -1.558 -2.930 -0.973
2UN C4 C CR16 0.000 -2.039 -2.310 -2.963
2UN H4 H H 0.000 -1.362 -3.016 -3.428
2UN C6 C CR16 0.000 -3.774 -0.510 -1.771
2UN H6 H H 0.000 -4.457 0.188 -1.302
2UN C2 C CR16 0.000 -3.664 -0.547 -3.148
2UN H2 H H 0.000 -4.253 0.128 -3.757
2UN C5 C CR6 0.000 -2.797 -1.450 -3.749
2UN N1 N NH1 0.000 -2.688 -1.495 -5.141
2UN HN1 H H 0.000 -1.777 -1.544 -5.574
2UN S1 S ST 0.000 -4.052 -1.468 -6.080
2UN O7 O OS 0.000 -4.932 -2.427 -5.510
2UN O5 O OS 0.000 -3.594 -1.469 -7.425
2UN O6 O OH1 0.000 -4.720 -0.117 -5.871
2UN HO6 H H 0.000 -5.525 0.065 -6.342
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
2UN O3 n/a C9 START
2UN C9 O3 C7 .
2UN O4 C9 C18 .
2UN C18 O4 H181 .
2UN H183 C18 . .
2UN H182 C18 . .
2UN H181 C18 . .
2UN C7 C9 C19 .
2UN C8 C7 O2 .
2UN O1 C8 C17 .
2UN C17 O1 H171 .
2UN H173 C17 . .
2UN H172 C17 . .
2UN H171 C17 . .
2UN O2 C8 . .
2UN C10 C7 C11 .
2UN H101 C10 . .
2UN H102 C10 . .
2UN C11 C10 C14 .
2UN C14 C11 C15 .
2UN H14 C14 . .
2UN C15 C14 C12 .
2UN H15 C15 . .
2UN C12 C15 C16 .
2UN H12 C12 . .
2UN C16 C12 C13 .
2UN H16 C16 . .
2UN C13 C16 H13 .
2UN H13 C13 . .
2UN C19 C7 C3 .
2UN H191 C19 . .
2UN H192 C19 . .
2UN C3 C19 C6 .
2UN C1 C3 C4 .
2UN H1 C1 . .
2UN C4 C1 H4 .
2UN H4 C4 . .
2UN C6 C3 C2 .
2UN H6 C6 . .
2UN C2 C6 C5 .
2UN H2 C2 . .
2UN C5 C2 N1 .
2UN N1 C5 S1 .
2UN HN1 N1 . .
2UN S1 N1 O6 .
2UN O7 S1 . .
2UN O5 S1 . .
2UN O6 S1 HO6 .
2UN HO6 O6 . END
2UN C5 C4 . ADD
2UN C11 C13 . 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
2UN O7 S1 double 1.436 0.020
2UN O5 S1 double 1.436 0.020
2UN O6 S1 single 1.635 0.020
2UN S1 N1 single 1.600 0.020
2UN HO6 O6 single 0.967 0.020
2UN N1 C5 single 1.350 0.020
2UN HN1 N1 single 1.010 0.020
2UN C5 C4 double 1.390 0.020
2UN C5 C2 single 1.390 0.020
2UN C4 C1 single 1.390 0.020
2UN H4 C4 single 1.083 0.020
2UN C2 C6 double 1.390 0.020
2UN H2 C2 single 1.083 0.020
2UN C6 C3 single 1.390 0.020
2UN H6 C6 single 1.083 0.020
2UN C1 C3 double 1.390 0.020
2UN C3 C19 single 1.511 0.020
2UN H1 C1 single 1.083 0.020
2UN C19 C7 single 1.524 0.020
2UN H191 C19 single 1.092 0.020
2UN H192 C19 single 1.092 0.020
2UN C8 C7 single 1.507 0.020
2UN C7 C9 single 1.507 0.020
2UN C10 C7 single 1.524 0.020
2UN O2 C8 deloc 1.220 0.020
2UN O1 C8 deloc 1.454 0.020
2UN C17 O1 single 1.426 0.020
2UN H171 C17 single 1.059 0.020
2UN H172 C17 single 1.059 0.020
2UN H173 C17 single 1.059 0.020
2UN O4 C9 deloc 1.454 0.020
2UN C9 O3 deloc 1.220 0.020
2UN C18 O4 single 1.426 0.020
2UN H181 C18 single 1.059 0.020
2UN H182 C18 single 1.059 0.020
2UN H183 C18 single 1.059 0.020
2UN C11 C10 single 1.511 0.020
2UN H101 C10 single 1.092 0.020
2UN H102 C10 single 1.092 0.020
2UN C11 C13 single 1.390 0.020
2UN C14 C11 double 1.390 0.020
2UN C13 C16 double 1.390 0.020
2UN H13 C13 single 1.083 0.020
2UN C16 C12 single 1.390 0.020
2UN H16 C16 single 1.083 0.020
2UN C12 C15 double 1.390 0.020
2UN H12 C12 single 1.083 0.020
2UN C15 C14 single 1.390 0.020
2UN H15 C15 single 1.083 0.020
2UN H14 C14 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
2UN O3 C9 O4 119.000 3.000
2UN O3 C9 C7 120.500 3.000
2UN O4 C9 C7 120.000 3.000
2UN C9 O4 C18 120.000 3.000
2UN O4 C18 H183 109.470 3.000
2UN O4 C18 H182 109.470 3.000
2UN O4 C18 H181 109.470 3.000
2UN H183 C18 H182 109.470 3.000
2UN H183 C18 H181 109.470 3.000
2UN H182 C18 H181 109.470 3.000
2UN C9 C7 C10 109.470 3.000
2UN C9 C7 C8 109.500 3.000
2UN C9 C7 C19 109.470 3.000
2UN C10 C7 C8 109.470 3.000
2UN C10 C7 C19 111.000 3.000
2UN C8 C7 C19 109.470 3.000
2UN C7 C10 H101 109.470 3.000
2UN C7 C10 H102 109.470 3.000
2UN C7 C10 C11 109.470 3.000
2UN H101 C10 H102 107.900 3.000
2UN H101 C10 C11 109.470 3.000
2UN H102 C10 C11 109.470 3.000
2UN C10 C11 C14 120.000 3.000
2UN C10 C11 C13 120.000 3.000
2UN C14 C11 C13 120.000 3.000
2UN C11 C14 H14 120.000 3.000
2UN C11 C14 C15 120.000 3.000
2UN H14 C14 C15 120.000 3.000
2UN C14 C15 H15 120.000 3.000
2UN C14 C15 C12 120.000 3.000
2UN H15 C15 C12 120.000 3.000
2UN C15 C12 H12 120.000 3.000
2UN C15 C12 C16 120.000 3.000
2UN H12 C12 C16 120.000 3.000
2UN C12 C16 H16 120.000 3.000
2UN C12 C16 C13 120.000 3.000
2UN H16 C16 C13 120.000 3.000
2UN C16 C13 H13 120.000 3.000
2UN C16 C13 C11 120.000 3.000
2UN H13 C13 C11 120.000 3.000
2UN C7 C8 O1 120.000 3.000
2UN C7 C8 O2 120.500 3.000
2UN O1 C8 O2 119.000 3.000
2UN C8 O1 C17 120.000 3.000
2UN O1 C17 H173 109.470 3.000
2UN O1 C17 H172 109.470 3.000
2UN O1 C17 H171 109.470 3.000
2UN H173 C17 H172 109.470 3.000
2UN H173 C17 H171 109.470 3.000
2UN H172 C17 H171 109.470 3.000
2UN C7 C19 H191 109.470 3.000
2UN C7 C19 H192 109.470 3.000
2UN C7 C19 C3 109.470 3.000
2UN H191 C19 H192 107.900 3.000
2UN H191 C19 C3 109.470 3.000
2UN H192 C19 C3 109.470 3.000
2UN C19 C3 C1 120.000 3.000
2UN C19 C3 C6 120.000 3.000
2UN C1 C3 C6 120.000 3.000
2UN C3 C1 H1 120.000 3.000
2UN C3 C1 C4 120.000 3.000
2UN H1 C1 C4 120.000 3.000
2UN C1 C4 H4 120.000 3.000
2UN C1 C4 C5 120.000 3.000
2UN H4 C4 C5 120.000 3.000
2UN C3 C6 H6 120.000 3.000
2UN C3 C6 C2 120.000 3.000
2UN H6 C6 C2 120.000 3.000
2UN C6 C2 H2 120.000 3.000
2UN C6 C2 C5 120.000 3.000
2UN H2 C2 C5 120.000 3.000
2UN C2 C5 N1 120.000 3.000
2UN C2 C5 C4 120.000 3.000
2UN N1 C5 C4 120.000 3.000
2UN C5 N1 HN1 120.000 3.000
2UN C5 N1 S1 120.000 3.000
2UN HN1 N1 S1 120.000 3.000
2UN N1 S1 O7 109.500 3.000
2UN N1 S1 O5 109.500 3.000
2UN N1 S1 O6 109.500 3.000
2UN O7 S1 O5 109.500 3.000
2UN O7 S1 O6 109.500 3.000
2UN O5 S1 O6 109.500 3.000
2UN S1 O6 HO6 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
2UN var_1 O3 C9 O4 C18 0.080 20.000 1
2UN var_2 C9 O4 C18 H181 -179.995 20.000 1
2UN var_3 O3 C9 C7 C19 119.954 20.000 1
2UN var_4 C9 C7 C10 C11 59.972 20.000 1
2UN var_5 C7 C10 C11 C14 90.059 20.000 2
2UN CONST_1 C10 C11 C13 C16 180.000 0.000 0
2UN CONST_2 C10 C11 C14 C15 180.000 0.000 0
2UN CONST_3 C11 C14 C15 C12 0.000 0.000 0
2UN CONST_4 C14 C15 C12 C16 0.000 0.000 0
2UN CONST_5 C15 C12 C16 C13 0.000 0.000 0
2UN CONST_6 C12 C16 C13 C11 0.000 0.000 0
2UN var_6 C9 C7 C8 O2 -0.041 20.000 1
2UN var_7 C7 C8 O1 C17 179.992 20.000 1
2UN var_8 C8 O1 C17 H171 179.974 20.000 1
2UN var_9 C9 C7 C19 C3 -60.016 20.000 1
2UN var_10 C7 C19 C3 C6 -90.239 20.000 2
2UN CONST_7 C19 C3 C1 C4 180.000 0.000 0
2UN CONST_8 C3 C1 C4 C5 0.000 0.000 0
2UN CONST_9 C19 C3 C6 C2 180.000 0.000 0
2UN CONST_10 C3 C6 C2 C5 0.000 0.000 0
2UN CONST_11 C6 C2 C5 N1 180.000 0.000 0
2UN CONST_12 C2 C5 C4 C1 0.000 0.000 0
2UN var_11 C2 C5 N1 S1 -45.035 20.000 1
2UN var_12 C5 N1 S1 O6 65.036 20.000 1
2UN var_13 N1 S1 O6 HO6 179.973 20.000 1
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
2UN chir_01 S1 O7 O5 O6 negativ
2UN chir_02 C7 C19 C8 C9 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
2UN plan-1 N1 0.020
2UN plan-1 S1 0.020
2UN plan-1 C5 0.020
2UN plan-1 HN1 0.020
2UN plan-2 C5 0.020
2UN plan-2 N1 0.020
2UN plan-2 C4 0.020
2UN plan-2 C2 0.020
2UN plan-2 C6 0.020
2UN plan-2 C3 0.020
2UN plan-2 C1 0.020
2UN plan-2 H4 0.020
2UN plan-2 H2 0.020
2UN plan-2 H6 0.020
2UN plan-2 C19 0.020
2UN plan-2 H1 0.020
2UN plan-2 HN1 0.020
2UN plan-3 C8 0.020
2UN plan-3 C7 0.020
2UN plan-3 O2 0.020
2UN plan-3 O1 0.020
2UN plan-4 C9 0.020
2UN plan-4 C7 0.020
2UN plan-4 O4 0.020
2UN plan-4 O3 0.020
2UN plan-5 C11 0.020
2UN plan-5 C10 0.020
2UN plan-5 C13 0.020
2UN plan-5 C14 0.020
2UN plan-5 C16 0.020
2UN plan-5 C12 0.020
2UN plan-5 C15 0.020
2UN plan-5 H13 0.020
2UN plan-5 H16 0.020
2UN plan-5 H12 0.020
2UN plan-5 H15 0.020
2UN plan-5 H14 0.020
# ------------------------------------------------------
|
