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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
CDO CDO '"2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYL' non-polymer 64 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDO
#
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
CDO O26 O OC -0.500 0.000 0.000 0.000
CDO C24 C C 0.000 -0.684 -0.201 1.028
CDO O25 O OC -0.500 -0.201 -0.844 1.986
CDO C23 C CH2 0.000 -2.092 0.331 1.111
CDO H231 H H 0.000 -2.172 1.017 1.957
CDO H232 H H 0.000 -2.787 -0.500 1.251
CDO N22 N NH1 0.000 -2.421 1.044 -0.132
CDO H22 H H 0.000 -1.836 1.130 -0.950
CDO C20 C CH1 0.000 -3.766 1.605 0.048
CDO H20 H H 0.000 -4.005 2.261 -0.801
CDO C27 C CH2 0.000 -3.813 2.414 1.346
CDO H271 H H 0.000 -3.457 1.795 2.172
CDO H272 H H 0.000 -4.842 2.724 1.543
CDO C28 C CH1 0.000 -2.922 3.650 1.210
CDO H28 H H 0.000 -3.200 4.204 0.302
CDO C33 C CH2 0.000 -1.458 3.215 1.113
CDO H331 H H 0.000 -1.327 2.572 0.241
CDO H332 H H 0.000 -1.182 2.664 2.015
CDO C32 C CH2 0.000 -0.567 4.451 0.976
CDO H321 H H 0.000 -0.844 5.000 0.074
CDO H322 H H 0.000 0.477 4.140 0.907
CDO C31 C CH2 0.000 -0.753 5.351 2.199
CDO H311 H H 0.000 -0.116 6.233 2.101
CDO H312 H H 0.000 -0.475 4.801 3.101
CDO C30 C CH2 0.000 -2.217 5.786 2.296
CDO H301 H H 0.000 -2.492 6.337 1.394
CDO H302 H H 0.000 -2.348 6.429 3.168
CDO C29 C CH2 0.000 -3.107 4.550 2.433
CDO H292 H H 0.000 -4.152 4.860 2.503
CDO H291 H H 0.000 -2.831 4.001 3.335
CDO C19 C C 0.000 -4.773 0.486 0.117
CDO O21 O O 0.000 -4.397 -0.661 0.232
CDO N18 N N 0.000 -6.091 0.760 0.050
CDO C17 C CH2 0.000 -6.721 2.084 -0.090
CDO H171 H H 0.000 -6.404 2.564 -1.018
CDO H172 H H 0.000 -6.461 2.723 0.756
CDO C16 C C1 0.000 -8.211 1.867 -0.117
CDO H16 H H 0.000 -8.947 2.649 -0.210
CDO C15 C C1 0.000 -8.481 0.597 -0.013
CDO H15 H H 0.000 -9.472 0.175 -0.006
CDO C13 C CH1 0.000 -7.206 -0.198 0.097
CDO H13 H H 0.000 -7.188 -0.747 1.049
CDO C12 C C 0.000 -7.102 -1.164 -1.054
CDO O14 O O 0.000 -6.183 -1.074 -1.840
CDO N11 N NH1 0.000 -8.030 -2.128 -1.210
CDO H11 H H 0.000 -8.796 -2.204 -0.556
CDO C7 C CH2 0.000 -7.929 -3.068 -2.330
CDO H71 H H 0.000 -6.987 -3.616 -2.261
CDO H72 H H 0.000 -7.960 -2.516 -3.272
CDO C5 C CR6 0.000 -9.081 -4.038 -2.276
CDO C6 C CR16 0.000 -10.270 -3.750 -2.931
CDO H6 H H 0.000 -10.386 -2.828 -3.487
CDO C1 C CR16 0.000 -11.304 -4.668 -2.857
CDO H1 H H 0.000 -12.245 -4.476 -3.357
CDO C4 C CR16 0.000 -8.964 -5.224 -1.574
CDO H4 H H 0.000 -8.036 -5.454 -1.065
CDO N3 N NRD6 0.000 -9.965 -6.078 -1.516
CDO C2 C CR6 0.000 -11.116 -5.843 -2.131
CDO C8 C C 0.000 -12.214 -6.836 -2.043
CDO N10 N NH2 0.000 -12.035 -7.999 -1.327
CDO H102 H H 0.000 -11.153 -8.189 -0.853
CDO H101 H H 0.000 -12.780 -8.689 -1.258
CDO N9 N N 0.000 -13.347 -6.608 -2.640
CDO HN9 H H 0.000 -13.485 -5.800 -3.142
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
CDO O26 n/a C24 START
CDO C24 O26 C23 .
CDO O25 C24 . .
CDO C23 C24 N22 .
CDO H231 C23 . .
CDO H232 C23 . .
CDO N22 C23 C20 .
CDO H22 N22 . .
CDO C20 N22 C19 .
CDO H20 C20 . .
CDO C27 C20 C28 .
CDO H271 C27 . .
CDO H272 C27 . .
CDO C28 C27 C33 .
CDO H28 C28 . .
CDO C33 C28 C32 .
CDO H331 C33 . .
CDO H332 C33 . .
CDO C32 C33 C31 .
CDO H321 C32 . .
CDO H322 C32 . .
CDO C31 C32 C30 .
CDO H311 C31 . .
CDO H312 C31 . .
CDO C30 C31 C29 .
CDO H301 C30 . .
CDO H302 C30 . .
CDO C29 C30 H291 .
CDO H292 C29 . .
CDO H291 C29 . .
CDO C19 C20 N18 .
CDO O21 C19 . .
CDO N18 C19 C13 .
CDO C17 N18 C16 .
CDO H171 C17 . .
CDO H172 C17 . .
CDO C16 C17 C15 .
CDO H16 C16 . .
CDO C15 C16 H15 .
CDO H15 C15 . .
CDO C13 N18 C12 .
CDO H13 C13 . .
CDO C12 C13 N11 .
CDO O14 C12 . .
CDO N11 C12 C7 .
CDO H11 N11 . .
CDO C7 N11 C5 .
CDO H71 C7 . .
CDO H72 C7 . .
CDO C5 C7 C4 .
CDO C6 C5 C1 .
CDO H6 C6 . .
CDO C1 C6 H1 .
CDO H1 C1 . .
CDO C4 C5 N3 .
CDO H4 C4 . .
CDO N3 C4 C2 .
CDO C2 N3 C8 .
CDO C8 C2 N9 .
CDO N10 C8 H101 .
CDO H102 N10 . .
CDO H101 N10 . .
CDO N9 C8 HN9 .
CDO HN9 N9 . END
CDO C1 C2 . ADD
CDO C13 C15 . ADD
CDO C28 C29 . 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
CDO C1 C2 double 1.390 0.020
CDO C1 C6 single 1.390 0.020
CDO H1 C1 single 1.083 0.020
CDO C2 N3 single 1.350 0.020
CDO C8 C2 single 1.500 0.020
CDO N3 C4 double 1.337 0.020
CDO C4 C5 single 1.390 0.020
CDO H4 C4 single 1.083 0.020
CDO C6 C5 double 1.390 0.020
CDO C5 C7 single 1.511 0.020
CDO H6 C6 single 1.083 0.020
CDO C7 N11 single 1.450 0.020
CDO H71 C7 single 1.092 0.020
CDO H72 C7 single 1.092 0.020
CDO N9 C8 double 1.260 0.020
CDO N10 C8 single 1.332 0.020
CDO HN9 N9 single 0.954 0.020
CDO H101 N10 single 1.010 0.020
CDO H102 N10 single 1.010 0.020
CDO N11 C12 single 1.330 0.020
CDO H11 N11 single 1.010 0.020
CDO C12 C13 single 1.500 0.020
CDO O14 C12 double 1.220 0.020
CDO C13 C15 single 1.510 0.020
CDO C13 N18 single 1.455 0.020
CDO H13 C13 single 1.099 0.020
CDO C15 C16 double 1.330 0.020
CDO H15 C15 single 1.077 0.020
CDO C16 C17 single 1.510 0.020
CDO H16 C16 single 1.077 0.020
CDO C17 N18 single 1.455 0.020
CDO H171 C17 single 1.092 0.020
CDO H172 C17 single 1.092 0.020
CDO N18 C19 single 1.330 0.020
CDO C19 C20 single 1.500 0.020
CDO O21 C19 double 1.220 0.020
CDO C20 N22 single 1.450 0.020
CDO C27 C20 single 1.524 0.020
CDO H20 C20 single 1.099 0.020
CDO N22 C23 single 1.450 0.020
CDO H22 N22 single 1.010 0.020
CDO C23 C24 single 1.510 0.020
CDO H231 C23 single 1.092 0.020
CDO H232 C23 single 1.092 0.020
CDO O25 C24 deloc 1.250 0.020
CDO C24 O26 deloc 1.250 0.020
CDO C28 C27 single 1.524 0.020
CDO H271 C27 single 1.092 0.020
CDO H272 C27 single 1.092 0.020
CDO C28 C29 single 1.524 0.020
CDO C33 C28 single 1.524 0.020
CDO H28 C28 single 1.099 0.020
CDO C29 C30 single 1.524 0.020
CDO H291 C29 single 1.092 0.020
CDO H292 C29 single 1.092 0.020
CDO C30 C31 single 1.524 0.020
CDO H301 C30 single 1.092 0.020
CDO H302 C30 single 1.092 0.020
CDO C31 C32 single 1.524 0.020
CDO H311 C31 single 1.092 0.020
CDO H312 C31 single 1.092 0.020
CDO C32 C33 single 1.524 0.020
CDO H321 C32 single 1.092 0.020
CDO H322 C32 single 1.092 0.020
CDO H331 C33 single 1.092 0.020
CDO H332 C33 single 1.092 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
CDO O26 C24 O25 123.000 3.000
CDO O26 C24 C23 118.500 3.000
CDO O25 C24 C23 118.500 3.000
CDO C24 C23 H231 109.470 3.000
CDO C24 C23 H232 109.470 3.000
CDO C24 C23 N22 111.600 3.000
CDO H231 C23 H232 107.900 3.000
CDO H231 C23 N22 109.470 3.000
CDO H232 C23 N22 109.470 3.000
CDO C23 N22 H22 118.500 3.000
CDO C23 N22 C20 120.000 3.000
CDO H22 N22 C20 118.500 3.000
CDO N22 C20 H20 108.550 3.000
CDO N22 C20 C27 110.000 3.000
CDO N22 C20 C19 111.600 3.000
CDO H20 C20 C27 108.340 3.000
CDO H20 C20 C19 108.810 3.000
CDO C27 C20 C19 109.470 3.000
CDO C20 C27 H271 109.470 3.000
CDO C20 C27 H272 109.470 3.000
CDO C20 C27 C28 111.000 3.000
CDO H271 C27 H272 107.900 3.000
CDO H271 C27 C28 109.470 3.000
CDO H272 C27 C28 109.470 3.000
CDO C27 C28 H28 108.340 3.000
CDO C27 C28 C33 109.470 3.000
CDO C27 C28 C29 109.470 3.000
CDO H28 C28 C33 108.340 3.000
CDO H28 C28 C29 108.340 3.000
CDO C33 C28 C29 109.470 3.000
CDO C28 C33 H331 109.470 3.000
CDO C28 C33 H332 109.470 3.000
CDO C28 C33 C32 111.000 3.000
CDO H331 C33 H332 107.900 3.000
CDO H331 C33 C32 109.470 3.000
CDO H332 C33 C32 109.470 3.000
CDO C33 C32 H321 109.470 3.000
CDO C33 C32 H322 109.470 3.000
CDO C33 C32 C31 111.000 3.000
CDO H321 C32 H322 107.900 3.000
CDO H321 C32 C31 109.470 3.000
CDO H322 C32 C31 109.470 3.000
CDO C32 C31 H311 109.470 3.000
CDO C32 C31 H312 109.470 3.000
CDO C32 C31 C30 111.000 3.000
CDO H311 C31 H312 107.900 3.000
CDO H311 C31 C30 109.470 3.000
CDO H312 C31 C30 109.470 3.000
CDO C31 C30 H301 109.470 3.000
CDO C31 C30 H302 109.470 3.000
CDO C31 C30 C29 111.000 3.000
CDO H301 C30 H302 107.900 3.000
CDO H301 C30 C29 109.470 3.000
CDO H302 C30 C29 109.470 3.000
CDO C30 C29 H292 109.470 3.000
CDO C30 C29 H291 109.470 3.000
CDO C30 C29 C28 111.000 3.000
CDO H292 C29 H291 107.900 3.000
CDO H292 C29 C28 109.470 3.000
CDO H291 C29 C28 109.470 3.000
CDO C20 C19 O21 120.500 3.000
CDO C20 C19 N18 116.500 3.000
CDO O21 C19 N18 123.000 3.000
CDO C19 N18 C17 127.000 3.000
CDO C19 N18 C13 121.000 3.000
CDO C17 N18 C13 112.000 3.000
CDO N18 C17 H171 109.470 3.000
CDO N18 C17 H172 109.470 3.000
CDO N18 C17 C16 109.500 3.000
CDO H171 C17 H172 107.900 3.000
CDO H171 C17 C16 109.470 3.000
CDO H172 C17 C16 109.470 3.000
CDO C17 C16 H16 120.000 3.000
CDO C17 C16 C15 120.000 3.000
CDO H16 C16 C15 120.000 3.000
CDO C16 C15 H15 120.000 3.000
CDO C16 C15 C13 120.000 3.000
CDO H15 C15 C13 120.000 3.000
CDO N18 C13 H13 109.470 3.000
CDO N18 C13 C12 111.600 3.000
CDO N18 C13 C15 111.600 3.000
CDO H13 C13 C12 108.810 3.000
CDO H13 C13 C15 108.810 3.000
CDO C12 C13 C15 109.470 3.000
CDO C13 C12 O14 120.500 3.000
CDO C13 C12 N11 116.500 3.000
CDO O14 C12 N11 123.000 3.000
CDO C12 N11 H11 120.000 3.000
CDO C12 N11 C7 121.500 3.000
CDO H11 N11 C7 118.500 3.000
CDO N11 C7 H71 109.470 3.000
CDO N11 C7 H72 109.470 3.000
CDO N11 C7 C5 109.500 3.000
CDO H71 C7 H72 107.900 3.000
CDO H71 C7 C5 109.470 3.000
CDO H72 C7 C5 109.470 3.000
CDO C7 C5 C6 120.000 3.000
CDO C7 C5 C4 120.000 3.000
CDO C6 C5 C4 120.000 3.000
CDO C5 C6 H6 120.000 3.000
CDO C5 C6 C1 120.000 3.000
CDO H6 C6 C1 120.000 3.000
CDO C6 C1 H1 120.000 3.000
CDO C6 C1 C2 120.000 3.000
CDO H1 C1 C2 120.000 3.000
CDO C5 C4 H4 120.000 3.000
CDO C5 C4 N3 120.000 3.000
CDO H4 C4 N3 120.000 3.000
CDO C4 N3 C2 120.000 3.000
CDO N3 C2 C8 120.000 3.000
CDO N3 C2 C1 120.000 3.000
CDO C8 C2 C1 120.000 3.000
CDO C2 C8 N10 120.000 3.000
CDO C2 C8 N9 120.000 3.000
CDO N10 C8 N9 120.000 3.000
CDO C8 N10 H102 120.000 3.000
CDO C8 N10 H101 120.000 3.000
CDO H102 N10 H101 120.000 3.000
CDO C8 N9 HN9 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
CDO var_1 O26 C24 C23 N22 -0.015 20.000 3
CDO var_2 C24 C23 N22 C20 -176.554 20.000 3
CDO var_3 C23 N22 C20 C19 -67.552 20.000 3
CDO var_4 N22 C20 C27 C28 67.028 20.000 3
CDO var_5 C20 C27 C28 C33 -67.196 20.000 3
CDO var_6 C27 C28 C29 C30 180.000 20.000 3
CDO var_7 C27 C28 C33 C32 180.000 20.000 3
CDO var_8 C28 C33 C32 C31 60.000 20.000 3
CDO var_9 C33 C32 C31 C30 -60.000 20.000 3
CDO var_10 C32 C31 C30 C29 60.000 20.000 3
CDO var_11 C31 C30 C29 C28 -60.000 20.000 3
CDO var_12 N22 C20 C19 N18 -168.678 20.000 3
CDO CONST_1 C20 C19 N18 C13 180.000 0.000 0
CDO var_13 C19 N18 C17 C16 180.000 20.000 1
CDO var_14 N18 C17 C16 C15 0.000 20.000 1
CDO var_15 C17 C16 C15 C13 0.000 20.000 1
CDO var_16 C19 N18 C13 C12 -60.000 20.000 3
CDO var_17 N18 C13 C15 C16 0.000 20.000 1
CDO var_18 N18 C13 C12 N11 -179.641 20.000 3
CDO CONST_2 C13 C12 N11 C7 180.000 0.000 0
CDO var_19 C12 N11 C7 C5 -179.997 20.000 3
CDO var_20 N11 C7 C5 C4 -89.995 20.000 2
CDO CONST_3 C7 C5 C6 C1 180.000 0.000 0
CDO CONST_4 C5 C6 C1 C2 0.000 0.000 0
CDO CONST_5 C6 C1 C2 N3 0.000 0.000 0
CDO CONST_6 C7 C5 C4 N3 180.000 0.000 0
CDO CONST_7 C5 C4 N3 C2 0.000 0.000 0
CDO CONST_8 C4 N3 C2 C8 180.000 0.000 0
CDO var_21 N3 C2 C8 N9 179.711 20.000 1
CDO CONST_9 C2 C8 N10 H101 180.000 0.000 0
CDO CONST_10 C2 C8 N9 HN9 0.000 0.000 0
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
CDO chir_01 C13 C12 C15 N18 positiv
CDO chir_02 C20 C19 N22 C27 positiv
CDO chir_03 C28 C27 C29 C33 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
CDO plan-1 C1 0.020
CDO plan-1 C2 0.020
CDO plan-1 C6 0.020
CDO plan-1 H1 0.020
CDO plan-1 N3 0.020
CDO plan-1 C4 0.020
CDO plan-1 C5 0.020
CDO plan-1 C8 0.020
CDO plan-1 H4 0.020
CDO plan-1 C7 0.020
CDO plan-1 H6 0.020
CDO plan-2 C8 0.020
CDO plan-2 C2 0.020
CDO plan-2 N9 0.020
CDO plan-2 N10 0.020
CDO plan-2 HN9 0.020
CDO plan-2 H102 0.020
CDO plan-2 H101 0.020
CDO plan-3 N10 0.020
CDO plan-3 C8 0.020
CDO plan-3 H101 0.020
CDO plan-3 H102 0.020
CDO plan-4 N11 0.020
CDO plan-4 C7 0.020
CDO plan-4 C12 0.020
CDO plan-4 H11 0.020
CDO plan-5 C12 0.020
CDO plan-5 N11 0.020
CDO plan-5 C13 0.020
CDO plan-5 O14 0.020
CDO plan-5 H11 0.020
CDO plan-6 C15 0.020
CDO plan-6 C13 0.020
CDO plan-6 C16 0.020
CDO plan-6 H15 0.020
CDO plan-6 H16 0.020
CDO plan-7 C16 0.020
CDO plan-7 C15 0.020
CDO plan-7 C17 0.020
CDO plan-7 H16 0.020
CDO plan-7 H15 0.020
CDO plan-8 N18 0.020
CDO plan-8 C13 0.020
CDO plan-8 C17 0.020
CDO plan-8 C19 0.020
CDO plan-9 C19 0.020
CDO plan-9 N18 0.020
CDO plan-9 C20 0.020
CDO plan-9 O21 0.020
CDO plan-10 N22 0.020
CDO plan-10 C20 0.020
CDO plan-10 C23 0.020
CDO plan-10 H22 0.020
CDO plan-11 C24 0.020
CDO plan-11 C23 0.020
CDO plan-11 O25 0.020
CDO plan-11 O26 0.020
# ------------------------------------------------------
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