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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
CDU CDU 'N-CYCLOHEXYL-N'-DECYLUREA ' non-polymer 54 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDU
#
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
CDU O O O 0.000 0.000 0.000 0.000
CDU C8 C C 0.000 -0.794 0.524 -0.757
CDU N1 N NH1 0.000 -0.362 1.082 -1.905
CDU HN1 H H 0.000 -1.021 1.518 -2.534
CDU C5 C CH1 0.000 1.064 1.058 -2.240
CDU HC51 H H 0.000 1.527 0.162 -1.805
CDU C4 C CH2 0.000 1.229 1.030 -3.761
CDU HC41 H H 0.000 0.768 1.920 -4.194
CDU HC42 H H 0.000 0.744 0.138 -4.163
CDU C3 C CH2 0.000 2.718 1.004 -4.112
CDU HC31 H H 0.000 2.835 0.982 -5.197
CDU HC32 H H 0.000 3.177 0.113 -3.679
CDU C2 C CH2 0.000 3.397 2.253 -3.549
CDU HC22 H H 0.000 2.936 3.144 -3.983
CDU HC21 H H 0.000 4.459 2.235 -3.801
CDU C6 C CH2 0.000 1.742 2.306 -1.678
CDU HC61 H H 0.000 1.623 2.327 -0.592
CDU HC62 H H 0.000 1.281 3.197 -2.110
CDU C1 C CH2 0.000 3.231 2.281 -2.028
CDU HC12 H H 0.000 3.691 1.390 -1.595
CDU HC11 H H 0.000 3.715 3.172 -1.624
CDU N2 N NH1 0.000 -2.105 0.547 -0.447
CDU HN2 H H 0.000 -2.765 0.982 -1.076
CDU C11 C CH2 0.000 -2.575 -0.060 0.800
CDU H111 H H 0.000 -2.094 0.433 1.647
CDU H112 H H 0.000 -2.320 -1.122 0.805
CDU C12 C CH2 0.000 -4.091 0.102 0.907
CDU H121 H H 0.000 -4.570 -0.390 0.058
CDU H122 H H 0.000 -4.344 1.165 0.900
CDU C13 C CH2 0.000 -4.582 -0.531 2.210
CDU H131 H H 0.000 -4.101 -0.037 3.057
CDU H132 H H 0.000 -4.326 -1.593 2.216
CDU C14 C CH2 0.000 -6.099 -0.370 2.317
CDU H141 H H 0.000 -6.577 -0.864 1.469
CDU H142 H H 0.000 -6.352 0.692 2.309
CDU C15 C CH2 0.000 -6.590 -1.003 3.620
CDU H151 H H 0.000 -6.109 -0.508 4.467
CDU H152 H H 0.000 -6.334 -2.064 3.627
CDU C16 C CH2 0.000 -8.107 -0.842 3.727
CDU H161 H H 0.000 -8.585 -1.335 2.879
CDU H162 H H 0.000 -8.360 0.220 3.720
CDU C17 C CH2 0.000 -8.597 -1.475 5.031
CDU H171 H H 0.000 -8.117 -0.982 5.878
CDU H172 H H 0.000 -8.342 -2.537 5.037
CDU C18 C CH2 0.000 -10.115 -1.313 5.138
CDU H181 H H 0.000 -10.593 -1.806 4.289
CDU H182 H H 0.000 -10.368 -0.251 5.130
CDU C19 C CH2 0.000 -10.605 -1.947 6.441
CDU H191 H H 0.000 -10.125 -1.453 7.288
CDU H192 H H 0.000 -10.349 -3.008 6.447
CDU C20 C CH3 0.000 -12.122 -1.786 6.548
CDU H203 H H 0.000 -12.373 -0.756 6.542
CDU H202 H H 0.000 -12.591 -2.265 5.726
CDU H201 H H 0.000 -12.465 -2.224 7.451
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
CDU O n/a C8 START
CDU C8 O N2 .
CDU N1 C8 C5 .
CDU HN1 N1 . .
CDU C5 N1 C6 .
CDU HC51 C5 . .
CDU C4 C5 C3 .
CDU HC41 C4 . .
CDU HC42 C4 . .
CDU C3 C4 C2 .
CDU HC31 C3 . .
CDU HC32 C3 . .
CDU C2 C3 HC21 .
CDU HC22 C2 . .
CDU HC21 C2 . .
CDU C6 C5 C1 .
CDU HC61 C6 . .
CDU HC62 C6 . .
CDU C1 C6 HC11 .
CDU HC12 C1 . .
CDU HC11 C1 . .
CDU N2 C8 C11 .
CDU HN2 N2 . .
CDU C11 N2 C12 .
CDU H111 C11 . .
CDU H112 C11 . .
CDU C12 C11 C13 .
CDU H121 C12 . .
CDU H122 C12 . .
CDU C13 C12 C14 .
CDU H131 C13 . .
CDU H132 C13 . .
CDU C14 C13 C15 .
CDU H141 C14 . .
CDU H142 C14 . .
CDU C15 C14 C16 .
CDU H151 C15 . .
CDU H152 C15 . .
CDU C16 C15 C17 .
CDU H161 C16 . .
CDU H162 C16 . .
CDU C17 C16 C18 .
CDU H171 C17 . .
CDU H172 C17 . .
CDU C18 C17 C19 .
CDU H181 C18 . .
CDU H182 C18 . .
CDU C19 C18 C20 .
CDU H191 C19 . .
CDU H192 C19 . .
CDU C20 C19 H201 .
CDU H203 C20 . .
CDU H202 C20 . .
CDU H201 C20 . END
CDU C1 C2 . 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
CDU C1 C2 single 1.524 0.020
CDU C1 C6 single 1.524 0.020
CDU HC11 C1 single 1.092 0.020
CDU HC12 C1 single 1.092 0.020
CDU C2 C3 single 1.524 0.020
CDU HC21 C2 single 1.092 0.020
CDU HC22 C2 single 1.092 0.020
CDU C3 C4 single 1.524 0.020
CDU HC31 C3 single 1.092 0.020
CDU HC32 C3 single 1.092 0.020
CDU C4 C5 single 1.524 0.020
CDU HC41 C4 single 1.092 0.020
CDU HC42 C4 single 1.092 0.020
CDU C6 C5 single 1.524 0.020
CDU C5 N1 single 1.450 0.020
CDU HC51 C5 single 1.099 0.020
CDU HC61 C6 single 1.092 0.020
CDU HC62 C6 single 1.092 0.020
CDU N1 C8 single 1.330 0.020
CDU HN1 N1 single 1.010 0.020
CDU C8 O double 1.220 0.020
CDU N2 C8 single 1.330 0.020
CDU C11 N2 single 1.450 0.020
CDU HN2 N2 single 1.010 0.020
CDU C12 C11 single 1.524 0.020
CDU H111 C11 single 1.092 0.020
CDU H112 C11 single 1.092 0.020
CDU C13 C12 single 1.524 0.020
CDU H121 C12 single 1.092 0.020
CDU H122 C12 single 1.092 0.020
CDU C14 C13 single 1.524 0.020
CDU H131 C13 single 1.092 0.020
CDU H132 C13 single 1.092 0.020
CDU C15 C14 single 1.524 0.020
CDU H141 C14 single 1.092 0.020
CDU H142 C14 single 1.092 0.020
CDU C16 C15 single 1.524 0.020
CDU H151 C15 single 1.092 0.020
CDU H152 C15 single 1.092 0.020
CDU C17 C16 single 1.524 0.020
CDU H161 C16 single 1.092 0.020
CDU H162 C16 single 1.092 0.020
CDU C18 C17 single 1.524 0.020
CDU H171 C17 single 1.092 0.020
CDU H172 C17 single 1.092 0.020
CDU C19 C18 single 1.524 0.020
CDU H181 C18 single 1.092 0.020
CDU H182 C18 single 1.092 0.020
CDU C20 C19 single 1.513 0.020
CDU H191 C19 single 1.092 0.020
CDU H192 C19 single 1.092 0.020
CDU H201 C20 single 1.059 0.020
CDU H202 C20 single 1.059 0.020
CDU H203 C20 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
CDU O C8 N1 123.000 3.000
CDU O C8 N2 123.000 3.000
CDU N1 C8 N2 120.000 3.000
CDU C8 N1 HN1 120.000 3.000
CDU C8 N1 C5 121.500 3.000
CDU HN1 N1 C5 118.500 3.000
CDU N1 C5 HC51 108.550 3.000
CDU N1 C5 C4 110.000 3.000
CDU N1 C5 C6 110.000 3.000
CDU HC51 C5 C4 108.340 3.000
CDU HC51 C5 C6 108.340 3.000
CDU C4 C5 C6 109.470 3.000
CDU C5 C4 HC41 109.470 3.000
CDU C5 C4 HC42 109.470 3.000
CDU C5 C4 C3 111.000 3.000
CDU HC41 C4 HC42 107.900 3.000
CDU HC41 C4 C3 109.470 3.000
CDU HC42 C4 C3 109.470 3.000
CDU C4 C3 HC31 109.470 3.000
CDU C4 C3 HC32 109.470 3.000
CDU C4 C3 C2 111.000 3.000
CDU HC31 C3 HC32 107.900 3.000
CDU HC31 C3 C2 109.470 3.000
CDU HC32 C3 C2 109.470 3.000
CDU C3 C2 HC22 109.470 3.000
CDU C3 C2 HC21 109.470 3.000
CDU C3 C2 C1 111.000 3.000
CDU HC22 C2 HC21 107.900 3.000
CDU HC22 C2 C1 109.470 3.000
CDU HC21 C2 C1 109.470 3.000
CDU C5 C6 HC61 109.470 3.000
CDU C5 C6 HC62 109.470 3.000
CDU C5 C6 C1 111.000 3.000
CDU HC61 C6 HC62 107.900 3.000
CDU HC61 C6 C1 109.470 3.000
CDU HC62 C6 C1 109.470 3.000
CDU C6 C1 HC12 109.470 3.000
CDU C6 C1 HC11 109.470 3.000
CDU C6 C1 C2 111.000 3.000
CDU HC12 C1 HC11 107.900 3.000
CDU HC12 C1 C2 109.470 3.000
CDU HC11 C1 C2 109.470 3.000
CDU C8 N2 HN2 120.000 3.000
CDU C8 N2 C11 121.500 3.000
CDU HN2 N2 C11 118.500 3.000
CDU N2 C11 H111 109.470 3.000
CDU N2 C11 H112 109.470 3.000
CDU N2 C11 C12 112.000 3.000
CDU H111 C11 H112 107.900 3.000
CDU H111 C11 C12 109.470 3.000
CDU H112 C11 C12 109.470 3.000
CDU C11 C12 H121 109.470 3.000
CDU C11 C12 H122 109.470 3.000
CDU C11 C12 C13 111.000 3.000
CDU H121 C12 H122 107.900 3.000
CDU H121 C12 C13 109.470 3.000
CDU H122 C12 C13 109.470 3.000
CDU C12 C13 H131 109.470 3.000
CDU C12 C13 H132 109.470 3.000
CDU C12 C13 C14 111.000 3.000
CDU H131 C13 H132 107.900 3.000
CDU H131 C13 C14 109.470 3.000
CDU H132 C13 C14 109.470 3.000
CDU C13 C14 H141 109.470 3.000
CDU C13 C14 H142 109.470 3.000
CDU C13 C14 C15 111.000 3.000
CDU H141 C14 H142 107.900 3.000
CDU H141 C14 C15 109.470 3.000
CDU H142 C14 C15 109.470 3.000
CDU C14 C15 H151 109.470 3.000
CDU C14 C15 H152 109.470 3.000
CDU C14 C15 C16 111.000 3.000
CDU H151 C15 H152 107.900 3.000
CDU H151 C15 C16 109.470 3.000
CDU H152 C15 C16 109.470 3.000
CDU C15 C16 H161 109.470 3.000
CDU C15 C16 H162 109.470 3.000
CDU C15 C16 C17 111.000 3.000
CDU H161 C16 H162 107.900 3.000
CDU H161 C16 C17 109.470 3.000
CDU H162 C16 C17 109.470 3.000
CDU C16 C17 H171 109.470 3.000
CDU C16 C17 H172 109.470 3.000
CDU C16 C17 C18 111.000 3.000
CDU H171 C17 H172 107.900 3.000
CDU H171 C17 C18 109.470 3.000
CDU H172 C17 C18 109.470 3.000
CDU C17 C18 H181 109.470 3.000
CDU C17 C18 H182 109.470 3.000
CDU C17 C18 C19 111.000 3.000
CDU H181 C18 H182 107.900 3.000
CDU H181 C18 C19 109.470 3.000
CDU H182 C18 C19 109.470 3.000
CDU C18 C19 H191 109.470 3.000
CDU C18 C19 H192 109.470 3.000
CDU C18 C19 C20 111.000 3.000
CDU H191 C19 H192 107.900 3.000
CDU H191 C19 C20 109.470 3.000
CDU H192 C19 C20 109.470 3.000
CDU C19 C20 H203 109.470 3.000
CDU C19 C20 H202 109.470 3.000
CDU C19 C20 H201 109.470 3.000
CDU H203 C20 H202 109.470 3.000
CDU H203 C20 H201 109.470 3.000
CDU H202 C20 H201 109.470 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
CDU CONST_1 O C8 N1 C5 0.000 0.000 0
CDU var_1 C8 N1 C5 C6 -89.987 20.000 3
CDU var_2 N1 C5 C4 C3 180.000 20.000 3
CDU var_3 C5 C4 C3 C2 -60.000 20.000 3
CDU var_4 C4 C3 C2 C1 60.000 20.000 3
CDU var_5 N1 C5 C6 C1 180.000 20.000 3
CDU var_6 C5 C6 C1 C2 60.000 20.000 3
CDU var_7 C6 C1 C2 C3 -60.000 20.000 3
CDU CONST_2 O C8 N2 C11 0.000 0.000 0
CDU var_8 C8 N2 C11 C12 179.958 20.000 3
CDU var_9 N2 C11 C12 C13 -179.986 20.000 3
CDU var_10 C11 C12 C13 C14 -179.944 20.000 3
CDU var_11 C12 C13 C14 C15 -179.968 20.000 3
CDU var_12 C13 C14 C15 C16 180.000 20.000 3
CDU var_13 C14 C15 C16 C17 179.968 20.000 3
CDU var_14 C15 C16 C17 C18 179.968 20.000 3
CDU var_15 C16 C17 C18 C19 180.000 20.000 3
CDU var_16 C17 C18 C19 C20 -179.968 20.000 3
CDU var_17 C18 C19 C20 H201 -179.973 20.000 3
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
CDU chir_01 C5 C4 C6 N1 negativ
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
CDU plan-1 N1 0.020
CDU plan-1 C5 0.020
CDU plan-1 C8 0.020
CDU plan-1 HN1 0.020
CDU plan-2 C8 0.020
CDU plan-2 N1 0.020
CDU plan-2 O 0.020
CDU plan-2 N2 0.020
CDU plan-2 HN1 0.020
CDU plan-2 HN2 0.020
CDU plan-3 N2 0.020
CDU plan-3 C8 0.020
CDU plan-3 C11 0.020
CDU plan-3 HN2 0.020
# ------------------------------------------------------
|
