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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
24U 24U '1-butanoyl-N-(4-carbamimidoylbenzyl)' non-polymer 47 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24U
#
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
24U O32 O O 0.000 0.000 0.000 0.000
24U C14 C C 0.000 -0.083 1.159 -0.349
24U C15 C CH2 0.000 1.074 1.820 -1.051
24U H15 H H 0.000 1.411 2.679 -0.467
24U H15A H H 0.000 0.756 2.156 -2.040
24U C33 C CH2 0.000 2.222 0.818 -1.196
24U H33 H H 0.000 1.883 -0.040 -1.780
24U H33A H H 0.000 2.538 0.482 -0.207
24U C17 C CH3 0.000 3.398 1.489 -1.910
24U H17B H H 0.000 3.729 2.323 -1.345
24U H17A H H 0.000 4.195 0.797 -2.012
24U H17 H H 0.000 3.093 1.817 -2.871
24U N1 N N 0.000 -1.212 1.855 -0.110
24U C4 C CH2 0.000 -1.446 3.265 -0.473
24U H4 H H 0.000 -0.995 3.515 -1.435
24U H4A H H 0.000 -1.070 3.947 0.292
24U C3 C CH2 0.000 -2.988 3.396 -0.572
24U H3 H H 0.000 -3.393 3.026 -1.516
24U H3A H H 0.000 -3.347 4.413 -0.398
24U C2 C CH2 0.000 -3.452 2.476 0.588
24U H2 H H 0.000 -4.450 2.065 0.423
24U H2A H H 0.000 -3.422 2.977 1.558
24U C1 C CH1 0.000 -2.413 1.336 0.563
24U H1 H H 0.000 -2.165 1.034 1.590
24U C7 C C 0.000 -2.958 0.157 -0.201
24U O22 O O 0.000 -2.404 -0.220 -1.211
24U N23 N NH1 0.000 -4.063 -0.478 0.239
24U HN23 H H 0.000 -4.524 -0.164 1.081
24U C24 C CH2 0.000 -4.593 -1.624 -0.503
24U H24 H H 0.000 -3.837 -2.410 -0.549
24U H24A H H 0.000 -4.853 -1.311 -1.517
24U C25 C CR6 0.000 -5.824 -2.147 0.194
24U C30 C CR16 0.000 -7.069 -1.649 -0.139
24U H30 H H 0.000 -7.158 -0.880 -0.897
24U C29 C CR16 0.000 -8.199 -2.127 0.491
24U H29 H H 0.000 -9.175 -1.741 0.224
24U C28 C CR6 0.000 -8.081 -3.110 1.475
24U C21 C C 0.000 -9.289 -3.624 2.160
24U N47 N N 0.000 -9.175 -4.542 3.078
24U HN47 H H 0.000 -9.952 -4.884 3.531
24U N46 N NH2 0.000 -10.532 -3.133 1.826
24U HN4A H H 0.000 -11.372 -3.477 2.289
24U HN46 H H 0.000 -10.636 -2.415 1.110
24U C27 C CR16 0.000 -6.821 -3.606 1.809
24U H27 H H 0.000 -6.723 -4.369 2.572
24U C26 C CR16 0.000 -5.700 -3.123 1.168
24U H26 H H 0.000 -4.721 -3.507 1.427
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
24U O32 n/a C14 START
24U C14 O32 N1 .
24U C15 C14 C33 .
24U H15 C15 . .
24U H15A C15 . .
24U C33 C15 C17 .
24U H33 C33 . .
24U H33A C33 . .
24U C17 C33 H17 .
24U H17B C17 . .
24U H17A C17 . .
24U H17 C17 . .
24U N1 C14 C4 .
24U C4 N1 C3 .
24U H4 C4 . .
24U H4A C4 . .
24U C3 C4 C2 .
24U H3 C3 . .
24U H3A C3 . .
24U C2 C3 C1 .
24U H2 C2 . .
24U H2A C2 . .
24U C1 C2 C7 .
24U H1 C1 . .
24U C7 C1 N23 .
24U O22 C7 . .
24U N23 C7 C24 .
24U HN23 N23 . .
24U C24 N23 C25 .
24U H24 C24 . .
24U H24A C24 . .
24U C25 C24 C30 .
24U C30 C25 C29 .
24U H30 C30 . .
24U C29 C30 C28 .
24U H29 C29 . .
24U C28 C29 C27 .
24U C21 C28 N46 .
24U N47 C21 HN47 .
24U HN47 N47 . .
24U N46 C21 HN46 .
24U HN4A N46 . .
24U HN46 N46 . .
24U C27 C28 C26 .
24U H27 C27 . .
24U C26 C27 H26 .
24U H26 C26 . END
24U N1 C1 . ADD
24U 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
24U N1 C1 single 1.455 0.020
24U C4 N1 single 1.455 0.020
24U N1 C14 single 1.330 0.020
24U C1 C2 single 1.524 0.020
24U C7 C1 single 1.500 0.020
24U H1 C1 single 1.099 0.020
24U O22 C7 double 1.220 0.020
24U N23 C7 single 1.330 0.020
24U C24 N23 single 1.450 0.020
24U HN23 N23 single 1.010 0.020
24U C25 C24 single 1.511 0.020
24U H24 C24 single 1.092 0.020
24U H24A C24 single 1.092 0.020
24U C30 C25 double 1.390 0.020
24U C25 C26 single 1.390 0.020
24U C26 C27 double 1.390 0.020
24U H26 C26 single 1.083 0.020
24U C27 C28 single 1.390 0.020
24U H27 C27 single 1.083 0.020
24U C28 C29 double 1.390 0.020
24U C21 C28 single 1.500 0.020
24U N47 C21 double 1.260 0.020
24U N46 C21 single 1.332 0.020
24U HN46 N46 single 1.010 0.020
24U HN4A N46 single 1.010 0.020
24U HN47 N47 single 0.954 0.020
24U C29 C30 single 1.390 0.020
24U H29 C29 single 1.083 0.020
24U H30 C30 single 1.083 0.020
24U C2 C3 single 1.524 0.020
24U H2 C2 single 1.092 0.020
24U H2A C2 single 1.092 0.020
24U C3 C4 single 1.524 0.020
24U H3 C3 single 1.092 0.020
24U H3A C3 single 1.092 0.020
24U H4 C4 single 1.092 0.020
24U H4A C4 single 1.092 0.020
24U C14 O32 double 1.220 0.020
24U C15 C14 single 1.510 0.020
24U C33 C15 single 1.524 0.020
24U H15 C15 single 1.092 0.020
24U H15A C15 single 1.092 0.020
24U C17 C33 single 1.513 0.020
24U H33 C33 single 1.092 0.020
24U H33A C33 single 1.092 0.020
24U H17 C17 single 1.059 0.020
24U H17A C17 single 1.059 0.020
24U H17B C17 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
24U O32 C14 C15 120.500 3.000
24U O32 C14 N1 123.000 3.000
24U C15 C14 N1 116.500 3.000
24U C14 C15 H15 109.470 3.000
24U C14 C15 H15A 109.470 3.000
24U C14 C15 C33 109.470 3.000
24U H15 C15 H15A 107.900 3.000
24U H15 C15 C33 109.470 3.000
24U H15A C15 C33 109.470 3.000
24U C15 C33 H33 109.470 3.000
24U C15 C33 H33A 109.470 3.000
24U C15 C33 C17 111.000 3.000
24U H33 C33 H33A 107.900 3.000
24U H33 C33 C17 109.470 3.000
24U H33A C33 C17 109.470 3.000
24U C33 C17 H17B 109.470 3.000
24U C33 C17 H17A 109.470 3.000
24U C33 C17 H17 109.470 3.000
24U H17B C17 H17A 109.470 3.000
24U H17B C17 H17 109.470 3.000
24U H17A C17 H17 109.470 3.000
24U C14 N1 C4 127.000 3.000
24U C14 N1 C1 121.000 3.000
24U C4 N1 C1 112.000 3.000
24U N1 C4 H4 109.470 3.000
24U N1 C4 H4A 109.470 3.000
24U N1 C4 C3 105.000 3.000
24U H4 C4 H4A 107.900 3.000
24U H4 C4 C3 109.470 3.000
24U H4A C4 C3 109.470 3.000
24U C4 C3 H3 109.470 3.000
24U C4 C3 H3A 109.470 3.000
24U C4 C3 C2 111.000 3.000
24U H3 C3 H3A 107.900 3.000
24U H3 C3 C2 109.470 3.000
24U H3A C3 C2 109.470 3.000
24U C3 C2 H2 109.470 3.000
24U C3 C2 H2A 109.470 3.000
24U C3 C2 C1 111.000 3.000
24U H2 C2 H2A 107.900 3.000
24U H2 C2 C1 109.470 3.000
24U H2A C2 C1 109.470 3.000
24U C2 C1 H1 108.340 3.000
24U C2 C1 C7 109.470 3.000
24U C2 C1 N1 105.000 3.000
24U H1 C1 C7 108.810 3.000
24U H1 C1 N1 109.470 3.000
24U C7 C1 N1 111.600 3.000
24U C1 C7 O22 120.500 3.000
24U C1 C7 N23 116.500 3.000
24U O22 C7 N23 123.000 3.000
24U C7 N23 HN23 120.000 3.000
24U C7 N23 C24 121.500 3.000
24U HN23 N23 C24 118.500 3.000
24U N23 C24 H24 109.470 3.000
24U N23 C24 H24A 109.470 3.000
24U N23 C24 C25 109.500 3.000
24U H24 C24 H24A 107.900 3.000
24U H24 C24 C25 109.470 3.000
24U H24A C24 C25 109.470 3.000
24U C24 C25 C30 120.000 3.000
24U C24 C25 C26 120.000 3.000
24U C30 C25 C26 120.000 3.000
24U C25 C30 H30 120.000 3.000
24U C25 C30 C29 120.000 3.000
24U H30 C30 C29 120.000 3.000
24U C30 C29 H29 120.000 3.000
24U C30 C29 C28 120.000 3.000
24U H29 C29 C28 120.000 3.000
24U C29 C28 C21 120.000 3.000
24U C29 C28 C27 120.000 3.000
24U C21 C28 C27 120.000 3.000
24U C28 C21 N47 120.000 3.000
24U C28 C21 N46 120.000 3.000
24U N47 C21 N46 120.000 3.000
24U C21 N47 HN47 120.000 3.000
24U C21 N46 HN4A 120.000 3.000
24U C21 N46 HN46 120.000 3.000
24U HN4A N46 HN46 120.000 3.000
24U C28 C27 H27 120.000 3.000
24U C28 C27 C26 120.000 3.000
24U H27 C27 C26 120.000 3.000
24U C27 C26 H26 120.000 3.000
24U C27 C26 C25 120.000 3.000
24U 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
24U var_1 O32 C14 C15 C33 -0.036 20.000 3
24U var_2 C14 C15 C33 C17 179.990 20.000 3
24U var_3 C15 C33 C17 H17 -59.968 20.000 3
24U CONST_1 O32 C14 N1 C4 180.000 0.000 0
24U var_4 C14 N1 C1 C2 180.000 20.000 3
24U var_5 C14 N1 C4 C3 150.000 20.000 1
24U var_6 N1 C4 C3 C2 30.000 20.000 3
24U var_7 C4 C3 C2 C1 -30.000 20.000 3
24U var_8 C3 C2 C1 C7 -90.000 20.000 3
24U var_9 C2 C1 C7 N23 -62.202 20.000 3
24U CONST_2 C1 C7 N23 C24 180.000 0.000 0
24U var_10 C7 N23 C24 C25 -179.953 20.000 3
24U var_11 N23 C24 C25 C30 90.042 20.000 2
24U CONST_3 C24 C25 C26 C27 180.000 0.000 0
24U CONST_4 C24 C25 C30 C29 180.000 0.000 0
24U CONST_5 C25 C30 C29 C28 0.000 0.000 0
24U CONST_6 C30 C29 C28 C27 0.000 0.000 0
24U var_12 C29 C28 C21 N46 0.054 20.000 1
24U CONST_7 C28 C21 N47 HN47 180.000 0.000 0
24U CONST_8 C28 C21 N46 HN46 0.000 0.000 0
24U CONST_9 C29 C28 C27 C26 0.000 0.000 0
24U 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
24U chir_01 C1 N1 C7 C2 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
24U plan-1 N1 0.020
24U plan-1 C1 0.020
24U plan-1 C4 0.020
24U plan-1 C14 0.020
24U plan-2 C7 0.020
24U plan-2 C1 0.020
24U plan-2 O22 0.020
24U plan-2 N23 0.020
24U plan-2 HN23 0.020
24U plan-3 N23 0.020
24U plan-3 C7 0.020
24U plan-3 C24 0.020
24U plan-3 HN23 0.020
24U plan-4 C25 0.020
24U plan-4 C24 0.020
24U plan-4 C26 0.020
24U plan-4 C30 0.020
24U plan-4 C27 0.020
24U plan-4 C28 0.020
24U plan-4 C29 0.020
24U plan-4 H26 0.020
24U plan-4 H27 0.020
24U plan-4 C21 0.020
24U plan-4 H29 0.020
24U plan-4 H30 0.020
24U plan-5 C21 0.020
24U plan-5 C28 0.020
24U plan-5 N46 0.020
24U plan-5 N47 0.020
24U plan-5 HN47 0.020
24U plan-5 HN4A 0.020
24U plan-5 HN46 0.020
24U plan-6 N46 0.020
24U plan-6 C21 0.020
24U plan-6 HN46 0.020
24U plan-6 HN4A 0.020
24U plan-7 C14 0.020
24U plan-7 N1 0.020
24U plan-7 C15 0.020
24U plan-7 O32 0.020
# ------------------------------------------------------
|
