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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
26U 26U 'N-(4-carbamimidoylbenzyl)-1-(4-methy' non-polymer 53 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_26U
#
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
26U O32 O O 0.000 0.000 0.000 0.000
26U C14 C C 0.000 -0.157 1.139 -0.388
26U C15 C CH2 0.000 0.927 1.818 -1.185
26U H15 H H 0.000 1.260 2.714 -0.655
26U H15A H H 0.000 0.535 2.101 -2.164
26U C33 C CH2 0.000 2.106 0.861 -1.363
26U H33 H H 0.000 1.771 -0.034 -1.891
26U H33A H H 0.000 2.496 0.579 -0.383
26U C17 C CH1 0.000 3.206 1.551 -2.172
26U H17 H H 0.000 2.788 1.913 -3.122
26U C12 C CH3 0.000 4.331 0.554 -2.457
26U H12B H H 0.000 5.093 1.031 -3.017
26U H12A H H 0.000 4.734 0.204 -1.542
26U H12 H H 0.000 3.948 -0.265 -3.009
26U C49 C CH3 0.000 3.761 2.733 -1.375
26U H49B H H 0.000 2.982 3.423 -1.177
26U H49A H H 0.000 4.163 2.384 -0.459
26U H49 H H 0.000 4.522 3.211 -1.935
26U N1 N N 0.000 -1.299 1.795 -0.106
26U C4 C CH2 0.000 -1.617 3.179 -0.507
26U H4 H H 0.000 -1.236 3.408 -1.505
26U H4A H H 0.000 -1.227 3.907 0.206
26U C3 C CH2 0.000 -3.166 3.240 -0.517
26U H3 H H 0.000 -3.609 2.813 -1.419
26U H3A H H 0.000 -3.559 4.246 -0.361
26U C2 C CH2 0.000 -3.518 2.350 0.705
26U H2 H H 0.000 -4.505 1.890 0.619
26U H2A H H 0.000 -3.451 2.892 1.651
26U C1 C CH1 0.000 -2.432 1.255 0.659
26U H1 H H 0.000 -2.109 1.006 1.680
26U C7 C C 0.000 -2.970 0.024 -0.023
26U O22 O O 0.000 -2.461 -0.372 -1.050
26U N23 N NH1 0.000 -4.017 -0.639 0.509
26U HN23 H H 0.000 -4.440 -0.310 1.365
26U C24 C CH2 0.000 -4.539 -1.835 -0.154
26U H24 H H 0.000 -3.752 -2.589 -0.216
26U H24A H H 0.000 -4.873 -1.576 -1.161
26U C25 C CR6 0.000 -5.700 -2.382 0.636
26U C30 C CR16 0.000 -5.476 -3.318 1.630
26U H30 H H 0.000 -4.469 -3.660 1.834
26U C29 C CR16 0.000 -6.534 -3.817 2.362
26U H29 H H 0.000 -6.356 -4.542 3.147
26U C28 C CR6 0.000 -7.832 -3.385 2.090
26U C21 C C 0.000 -8.972 -3.923 2.868
26U N47 N NH2 0.000 -8.752 -4.851 3.862
26U HN4A H H 0.000 -9.527 -5.228 4.405
26U HN47 H H 0.000 -7.810 -5.177 4.074
26U N46 N N 0.000 -10.183 -3.517 2.612
26U HN46 H H 0.000 -10.933 -3.857 3.109
26U C27 C CR16 0.000 -8.051 -2.446 1.084
26U H27 H H 0.000 -9.057 -2.107 0.869
26U C26 C CR16 0.000 -6.985 -1.950 0.362
26U H26 H H 0.000 -7.155 -1.220 -0.420
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
26U O32 n/a C14 START
26U C14 O32 N1 .
26U C15 C14 C33 .
26U H15 C15 . .
26U H15A C15 . .
26U C33 C15 C17 .
26U H33 C33 . .
26U H33A C33 . .
26U C17 C33 C49 .
26U H17 C17 . .
26U C12 C17 H12 .
26U H12B C12 . .
26U H12A C12 . .
26U H12 C12 . .
26U C49 C17 H49 .
26U H49B C49 . .
26U H49A C49 . .
26U H49 C49 . .
26U N1 C14 C4 .
26U C4 N1 C3 .
26U H4 C4 . .
26U H4A C4 . .
26U C3 C4 C2 .
26U H3 C3 . .
26U H3A C3 . .
26U C2 C3 C1 .
26U H2 C2 . .
26U H2A C2 . .
26U C1 C2 C7 .
26U H1 C1 . .
26U C7 C1 N23 .
26U O22 C7 . .
26U N23 C7 C24 .
26U HN23 N23 . .
26U C24 N23 C25 .
26U H24 C24 . .
26U H24A C24 . .
26U C25 C24 C30 .
26U C30 C25 C29 .
26U H30 C30 . .
26U C29 C30 C28 .
26U H29 C29 . .
26U C28 C29 C27 .
26U C21 C28 N46 .
26U N47 C21 HN47 .
26U HN4A N47 . .
26U HN47 N47 . .
26U N46 C21 HN46 .
26U HN46 N46 . .
26U C27 C28 C26 .
26U H27 C27 . .
26U C26 C27 H26 .
26U H26 C26 . END
26U N1 C1 . ADD
26U C25 C26 . 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
26U C4 N1 single 1.455 0.020
26U N1 C1 single 1.455 0.020
26U N1 C14 single 1.330 0.020
26U C1 C2 single 1.524 0.020
26U C7 C1 single 1.500 0.020
26U H1 C1 single 1.099 0.020
26U O22 C7 double 1.220 0.020
26U N23 C7 single 1.330 0.020
26U C24 N23 single 1.450 0.020
26U HN23 N23 single 1.010 0.020
26U C25 C24 single 1.511 0.020
26U H24 C24 single 1.092 0.020
26U H24A C24 single 1.092 0.020
26U C25 C26 double 1.390 0.020
26U C30 C25 single 1.390 0.020
26U C26 C27 single 1.390 0.020
26U H26 C26 single 1.083 0.020
26U C27 C28 double 1.390 0.020
26U H27 C27 single 1.083 0.020
26U C28 C29 single 1.390 0.020
26U C21 C28 single 1.500 0.020
26U N46 C21 double 1.260 0.020
26U N47 C21 single 1.332 0.020
26U HN46 N46 single 0.954 0.020
26U HN47 N47 single 1.010 0.020
26U HN4A N47 single 1.010 0.020
26U C29 C30 double 1.390 0.020
26U H29 C29 single 1.083 0.020
26U H30 C30 single 1.083 0.020
26U C2 C3 single 1.524 0.020
26U H2 C2 single 1.092 0.020
26U H2A C2 single 1.092 0.020
26U C3 C4 single 1.524 0.020
26U H3 C3 single 1.092 0.020
26U H4 C4 single 1.092 0.020
26U C14 O32 double 1.220 0.020
26U C15 C14 single 1.510 0.020
26U C33 C15 single 1.524 0.020
26U H15 C15 single 1.092 0.020
26U H15A C15 single 1.092 0.020
26U C17 C33 single 1.524 0.020
26U H33 C33 single 1.092 0.020
26U H33A C33 single 1.092 0.020
26U C12 C17 single 1.524 0.020
26U C49 C17 single 1.524 0.020
26U H17 C17 single 1.099 0.020
26U H49 C49 single 1.059 0.020
26U H49A C49 single 1.059 0.020
26U H49B C49 single 1.059 0.020
26U H12 C12 single 1.059 0.020
26U H12A C12 single 1.059 0.020
26U H12B C12 single 1.059 0.020
26U H3A C3 single 1.092 0.020
26U H4A C4 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
26U O32 C14 C15 120.500 3.000
26U O32 C14 N1 123.000 3.000
26U C15 C14 N1 116.500 3.000
26U C14 C15 H15 109.470 3.000
26U C14 C15 H15A 109.470 3.000
26U C14 C15 C33 109.470 3.000
26U H15 C15 H15A 107.900 3.000
26U H15 C15 C33 109.470 3.000
26U H15A C15 C33 109.470 3.000
26U C15 C33 H33 109.470 3.000
26U C15 C33 H33A 109.470 3.000
26U C15 C33 C17 111.000 3.000
26U H33 C33 H33A 107.900 3.000
26U H33 C33 C17 109.470 3.000
26U H33A C33 C17 109.470 3.000
26U C33 C17 H17 108.340 3.000
26U C33 C17 C12 111.000 3.000
26U C33 C17 C49 111.000 3.000
26U H17 C17 C12 108.340 3.000
26U H17 C17 C49 108.340 3.000
26U C12 C17 C49 111.000 3.000
26U C17 C12 H12B 109.470 3.000
26U C17 C12 H12A 109.470 3.000
26U C17 C12 H12 109.470 3.000
26U H12B C12 H12A 109.470 3.000
26U H12B C12 H12 109.470 3.000
26U H12A C12 H12 109.470 3.000
26U C17 C49 H49B 109.470 3.000
26U C17 C49 H49A 109.470 3.000
26U C17 C49 H49 109.470 3.000
26U H49B C49 H49A 109.470 3.000
26U H49B C49 H49 109.470 3.000
26U H49A C49 H49 109.470 3.000
26U C14 N1 C4 127.000 3.000
26U C14 N1 C1 121.000 3.000
26U C4 N1 C1 112.000 3.000
26U N1 C4 H4 109.470 3.000
26U N1 C4 H4A 109.470 3.000
26U N1 C4 C3 105.000 3.000
26U H4 C4 H4A 107.900 3.000
26U H4 C4 C3 109.470 3.000
26U H4A C4 C3 109.470 3.000
26U C4 C3 H3 109.470 3.000
26U C4 C3 H3A 109.470 3.000
26U C4 C3 C2 111.000 3.000
26U H3 C3 H3A 107.900 3.000
26U H3 C3 C2 109.470 3.000
26U H3A C3 C2 109.470 3.000
26U C3 C2 H2 109.470 3.000
26U C3 C2 H2A 109.470 3.000
26U C3 C2 C1 111.000 3.000
26U H2 C2 H2A 107.900 3.000
26U H2 C2 C1 109.470 3.000
26U H2A C2 C1 109.470 3.000
26U C2 C1 H1 108.340 3.000
26U C2 C1 C7 109.470 3.000
26U C2 C1 N1 105.000 3.000
26U H1 C1 C7 108.810 3.000
26U H1 C1 N1 109.470 3.000
26U C7 C1 N1 111.600 3.000
26U C1 C7 O22 120.500 3.000
26U C1 C7 N23 116.500 3.000
26U O22 C7 N23 123.000 3.000
26U C7 N23 HN23 120.000 3.000
26U C7 N23 C24 121.500 3.000
26U HN23 N23 C24 118.500 3.000
26U N23 C24 H24 109.470 3.000
26U N23 C24 H24A 109.470 3.000
26U N23 C24 C25 109.500 3.000
26U H24 C24 H24A 107.900 3.000
26U H24 C24 C25 109.470 3.000
26U H24A C24 C25 109.470 3.000
26U C24 C25 C30 120.000 3.000
26U C24 C25 C26 120.000 3.000
26U C30 C25 C26 120.000 3.000
26U C25 C30 H30 120.000 3.000
26U C25 C30 C29 120.000 3.000
26U H30 C30 C29 120.000 3.000
26U C30 C29 H29 120.000 3.000
26U C30 C29 C28 120.000 3.000
26U H29 C29 C28 120.000 3.000
26U C29 C28 C21 120.000 3.000
26U C29 C28 C27 120.000 3.000
26U C21 C28 C27 120.000 3.000
26U C28 C21 N47 120.000 3.000
26U C28 C21 N46 120.000 3.000
26U N47 C21 N46 120.000 3.000
26U C21 N47 HN4A 120.000 3.000
26U C21 N47 HN47 120.000 3.000
26U HN4A N47 HN47 120.000 3.000
26U C21 N46 HN46 120.000 3.000
26U C28 C27 H27 120.000 3.000
26U C28 C27 C26 120.000 3.000
26U H27 C27 C26 120.000 3.000
26U C27 C26 H26 120.000 3.000
26U C27 C26 C25 120.000 3.000
26U H26 C26 C25 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
26U var_1 O32 C14 C15 C33 0.049 20.000 3
26U var_2 C14 C15 C33 C17 179.977 20.000 3
26U var_3 C15 C33 C17 C49 64.996 20.000 3
26U var_4 C33 C17 C12 H12 59.990 20.000 3
26U var_5 C33 C17 C49 H49 -179.984 20.000 3
26U CONST_1 O32 C14 N1 C4 180.000 0.000 0
26U var_6 C14 N1 C1 C2 180.000 20.000 3
26U var_7 C14 N1 C4 C3 150.000 20.000 1
26U var_8 N1 C4 C3 C2 30.000 20.000 3
26U var_9 C4 C3 C2 C1 -30.000 20.000 3
26U var_10 C3 C2 C1 C7 -90.000 20.000 3
26U var_11 C2 C1 C7 N23 -62.120 20.000 3
26U CONST_2 C1 C7 N23 C24 180.000 0.000 0
26U var_12 C7 N23 C24 C25 -179.997 20.000 3
26U var_13 N23 C24 C25 C30 -90.222 20.000 2
26U CONST_3 C24 C25 C26 C27 180.000 0.000 0
26U CONST_4 C24 C25 C30 C29 180.000 0.000 0
26U CONST_5 C25 C30 C29 C28 0.000 0.000 0
26U CONST_6 C30 C29 C28 C27 0.000 0.000 0
26U var_14 C29 C28 C21 N46 179.959 20.000 1
26U CONST_7 C28 C21 N47 HN47 0.000 0.000 0
26U CONST_8 C28 C21 N46 HN46 180.000 0.000 0
26U CONST_9 C29 C28 C27 C26 0.000 0.000 0
26U CONST_10 C28 C27 C26 C25 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
26U chir_01 C1 N1 C7 C2 positiv
26U chir_02 C17 C33 C49 C12 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
26U plan-1 N1 0.020
26U plan-1 C1 0.020
26U plan-1 C4 0.020
26U plan-1 C14 0.020
26U plan-2 C7 0.020
26U plan-2 C1 0.020
26U plan-2 O22 0.020
26U plan-2 N23 0.020
26U plan-2 HN23 0.020
26U plan-3 N23 0.020
26U plan-3 C7 0.020
26U plan-3 C24 0.020
26U plan-3 HN23 0.020
26U plan-4 C25 0.020
26U plan-4 C24 0.020
26U plan-4 C26 0.020
26U plan-4 C30 0.020
26U plan-4 C27 0.020
26U plan-4 C28 0.020
26U plan-4 C29 0.020
26U plan-4 H26 0.020
26U plan-4 H27 0.020
26U plan-4 C21 0.020
26U plan-4 H29 0.020
26U plan-4 H30 0.020
26U plan-5 C21 0.020
26U plan-5 C28 0.020
26U plan-5 N46 0.020
26U plan-5 N47 0.020
26U plan-5 HN46 0.020
26U plan-5 HN4A 0.020
26U plan-5 HN47 0.020
26U plan-6 N47 0.020
26U plan-6 C21 0.020
26U plan-6 HN47 0.020
26U plan-6 HN4A 0.020
26U plan-7 C14 0.020
26U plan-7 N1 0.020
26U plan-7 C15 0.020
26U plan-7 O32 0.020
# ------------------------------------------------------
|
