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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
27U 27U 'N-(4-carbamimidoylbenzyl)-1-(3-pheny' non-polymer 54 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_27U
#
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
27U O2 O O 0.000 0.000 0.000 0.000
27U C8 C C 0.000 -1.096 -0.482 -0.196
27U N2 N NH1 0.000 -2.145 -0.102 0.558
27U HN2 H H 0.000 -3.057 -0.504 0.394
27U C9 C CH2 0.000 -1.963 0.895 1.617
27U H9 H H 0.000 -1.599 1.827 1.180
27U H9A H H 0.000 -1.235 0.526 2.342
27U C10 C CR6 0.000 -3.279 1.142 2.307
27U C15 C CR16 0.000 -4.124 2.135 1.843
27U H15 H H 0.000 -3.835 2.735 0.990
27U C14 C CR16 0.000 -5.335 2.362 2.467
27U H14 H H 0.000 -5.999 3.133 2.098
27U C13 C CR6 0.000 -5.700 1.595 3.574
27U C16 C C 0.000 -6.995 1.838 4.251
27U N4 N NH2 0.000 -7.840 2.822 3.788
27U HN4A H H 0.000 -8.734 2.999 4.243
27U HN4 H H 0.000 -7.588 3.390 2.981
27U N3 N N 0.000 -7.334 1.120 5.283
27U HN3 H H 0.000 -8.172 1.268 5.731
27U C12 C CR16 0.000 -4.842 0.600 4.039
27U H12 H H 0.000 -5.121 0.001 4.897
27U C11 C CR16 0.000 -3.637 0.379 3.404
27U H11 H H 0.000 -2.970 -0.394 3.766
27U C7 C CH1 0.000 -1.283 -1.507 -1.286
27U H7 H H 0.000 -2.028 -1.150 -2.011
27U C6 C CH2 0.000 -1.745 -2.846 -0.675
27U H6 H H 0.000 -2.820 -3.007 -0.782
27U H6A H H 0.000 -1.466 -2.947 0.376
27U C5 C CH2 0.000 -0.977 -3.898 -1.519
27U H5 H H 0.000 -1.460 -4.122 -2.473
27U H5A H H 0.000 -0.790 -4.829 -0.980
27U C4 C CH2 0.000 0.365 -3.170 -1.777
27U H4A H H 0.000 0.860 -3.542 -2.676
27U H4 H H 0.000 1.043 -3.261 -0.926
27U N1 N N 0.000 -0.003 -1.755 -1.965
27U C3 C C 0.000 0.717 -0.839 -2.642
27U O1 O O 0.000 0.316 0.302 -2.734
27U C2 C CH2 0.000 2.021 -1.233 -3.287
27U H2 H H 0.000 1.840 -2.023 -4.020
27U H2A H H 0.000 2.709 -1.598 -2.522
27U C1 C CH2 0.000 2.631 -0.016 -3.987
27U H1 H H 0.000 2.810 0.773 -3.254
27U H1A H H 0.000 1.942 0.348 -4.751
27U C17 C CR6 0.000 3.936 -0.410 -4.631
27U C22 C CR16 0.000 5.118 -0.300 -3.923
27U H22 H H 0.000 5.107 0.073 -2.906
27U C21 C CR16 0.000 6.313 -0.664 -4.513
27U H21 H H 0.000 7.239 -0.584 -3.955
27U C20 C CR16 0.000 6.328 -1.132 -5.814
27U H20 H H 0.000 7.265 -1.415 -6.278
27U C19 C CR16 0.000 5.146 -1.237 -6.524
27U H19 H H 0.000 5.157 -1.603 -7.543
27U C18 C CR16 0.000 3.950 -0.876 -5.932
27U H18 H H 0.000 3.025 -0.957 -6.489
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
27U O2 n/a C8 START
27U C8 O2 C7 .
27U N2 C8 C9 .
27U HN2 N2 . .
27U C9 N2 C10 .
27U H9 C9 . .
27U H9A C9 . .
27U C10 C9 C15 .
27U C15 C10 C14 .
27U H15 C15 . .
27U C14 C15 C13 .
27U H14 C14 . .
27U C13 C14 C12 .
27U C16 C13 N3 .
27U N4 C16 HN4 .
27U HN4A N4 . .
27U HN4 N4 . .
27U N3 C16 HN3 .
27U HN3 N3 . .
27U C12 C13 C11 .
27U H12 C12 . .
27U C11 C12 H11 .
27U H11 C11 . .
27U C7 C8 N1 .
27U H7 C7 . .
27U C6 C7 C5 .
27U H6 C6 . .
27U H6A C6 . .
27U C5 C6 C4 .
27U H5 C5 . .
27U H5A C5 . .
27U C4 C5 H4 .
27U H4A C4 . .
27U H4 C4 . .
27U N1 C7 C3 .
27U C3 N1 C2 .
27U O1 C3 . .
27U C2 C3 C1 .
27U H2 C2 . .
27U H2A C2 . .
27U C1 C2 C17 .
27U H1 C1 . .
27U H1A C1 . .
27U C17 C1 C22 .
27U C22 C17 C21 .
27U H22 C22 . .
27U C21 C22 C20 .
27U H21 C21 . .
27U C20 C21 C19 .
27U H20 C20 . .
27U C19 C20 C18 .
27U H19 C19 . .
27U C18 C19 H18 .
27U H18 C18 . END
27U N1 C4 . ADD
27U C10 C11 . ADD
27U C17 C18 . 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
27U C1 C2 single 1.524 0.020
27U C17 C1 single 1.511 0.020
27U C2 C3 single 1.510 0.020
27U O1 C3 double 1.220 0.020
27U C3 N1 single 1.330 0.020
27U N1 C4 single 1.455 0.020
27U N1 C7 single 1.455 0.020
27U C4 C5 single 1.524 0.020
27U C5 C6 single 1.524 0.020
27U C6 C7 single 1.524 0.020
27U C7 C8 single 1.500 0.020
27U N2 C8 single 1.330 0.020
27U C8 O2 double 1.220 0.020
27U C9 N2 single 1.450 0.020
27U C10 C9 single 1.511 0.020
27U C10 C11 double 1.390 0.020
27U C15 C10 single 1.390 0.020
27U C11 C12 single 1.390 0.020
27U C12 C13 double 1.390 0.020
27U C13 C14 single 1.390 0.020
27U C16 C13 single 1.500 0.020
27U C14 C15 double 1.390 0.020
27U N3 C16 double 1.260 0.020
27U N4 C16 single 1.332 0.020
27U C17 C18 double 1.390 0.020
27U C22 C17 single 1.390 0.020
27U C18 C19 single 1.390 0.020
27U C19 C20 double 1.390 0.020
27U C20 C21 single 1.390 0.020
27U C21 C22 double 1.390 0.020
27U H1 C1 single 1.092 0.020
27U H1A C1 single 1.092 0.020
27U H2 C2 single 1.092 0.020
27U H2A C2 single 1.092 0.020
27U H4 C4 single 1.092 0.020
27U H4A C4 single 1.092 0.020
27U H5 C5 single 1.092 0.020
27U H5A C5 single 1.092 0.020
27U H6 C6 single 1.092 0.020
27U H6A C6 single 1.092 0.020
27U H7 C7 single 1.099 0.020
27U HN2 N2 single 1.010 0.020
27U H9 C9 single 1.092 0.020
27U H9A C9 single 1.092 0.020
27U H11 C11 single 1.083 0.020
27U H12 C12 single 1.083 0.020
27U H14 C14 single 1.083 0.020
27U H15 C15 single 1.083 0.020
27U HN3 N3 single 0.954 0.020
27U HN4 N4 single 1.010 0.020
27U HN4A N4 single 1.010 0.020
27U H18 C18 single 1.083 0.020
27U H19 C19 single 1.083 0.020
27U H20 C20 single 1.083 0.020
27U H21 C21 single 1.083 0.020
27U H22 C22 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
27U O2 C8 N2 123.000 3.000
27U O2 C8 C7 120.500 3.000
27U N2 C8 C7 116.500 3.000
27U C8 N2 HN2 120.000 3.000
27U C8 N2 C9 121.500 3.000
27U HN2 N2 C9 118.500 3.000
27U N2 C9 H9 109.470 3.000
27U N2 C9 H9A 109.470 3.000
27U N2 C9 C10 109.500 3.000
27U H9 C9 H9A 107.900 3.000
27U H9 C9 C10 109.470 3.000
27U H9A C9 C10 109.470 3.000
27U C9 C10 C15 120.000 3.000
27U C9 C10 C11 120.000 3.000
27U C15 C10 C11 120.000 3.000
27U C10 C15 H15 120.000 3.000
27U C10 C15 C14 120.000 3.000
27U H15 C15 C14 120.000 3.000
27U C15 C14 H14 120.000 3.000
27U C15 C14 C13 120.000 3.000
27U H14 C14 C13 120.000 3.000
27U C14 C13 C16 120.000 3.000
27U C14 C13 C12 120.000 3.000
27U C16 C13 C12 120.000 3.000
27U C13 C16 N4 120.000 3.000
27U C13 C16 N3 120.000 3.000
27U N4 C16 N3 120.000 3.000
27U C16 N4 HN4A 120.000 3.000
27U C16 N4 HN4 120.000 3.000
27U HN4A N4 HN4 120.000 3.000
27U C16 N3 HN3 120.000 3.000
27U C13 C12 H12 120.000 3.000
27U C13 C12 C11 120.000 3.000
27U H12 C12 C11 120.000 3.000
27U C12 C11 H11 120.000 3.000
27U C12 C11 C10 120.000 3.000
27U H11 C11 C10 120.000 3.000
27U C8 C7 H7 108.810 3.000
27U C8 C7 C6 109.470 3.000
27U C8 C7 N1 111.600 3.000
27U H7 C7 C6 108.340 3.000
27U H7 C7 N1 109.470 3.000
27U C6 C7 N1 105.000 3.000
27U C7 C6 H6 109.470 3.000
27U C7 C6 H6A 109.470 3.000
27U C7 C6 C5 111.000 3.000
27U H6 C6 H6A 107.900 3.000
27U H6 C6 C5 109.470 3.000
27U H6A C6 C5 109.470 3.000
27U C6 C5 H5 109.470 3.000
27U C6 C5 H5A 109.470 3.000
27U C6 C5 C4 111.000 3.000
27U H5 C5 H5A 107.900 3.000
27U H5 C5 C4 109.470 3.000
27U H5A C5 C4 109.470 3.000
27U C5 C4 H4A 109.470 3.000
27U C5 C4 H4 109.470 3.000
27U C5 C4 N1 105.000 3.000
27U H4A C4 H4 107.900 3.000
27U H4A C4 N1 109.470 3.000
27U H4 C4 N1 109.470 3.000
27U C7 N1 C3 121.000 3.000
27U C7 N1 C4 112.000 3.000
27U C3 N1 C4 127.000 3.000
27U N1 C3 O1 123.000 3.000
27U N1 C3 C2 116.500 3.000
27U O1 C3 C2 120.500 3.000
27U C3 C2 H2 109.470 3.000
27U C3 C2 H2A 109.470 3.000
27U C3 C2 C1 109.470 3.000
27U H2 C2 H2A 107.900 3.000
27U H2 C2 C1 109.470 3.000
27U H2A C2 C1 109.470 3.000
27U C2 C1 H1 109.470 3.000
27U C2 C1 H1A 109.470 3.000
27U C2 C1 C17 109.470 3.000
27U H1 C1 H1A 107.900 3.000
27U H1 C1 C17 109.470 3.000
27U H1A C1 C17 109.470 3.000
27U C1 C17 C22 120.000 3.000
27U C1 C17 C18 120.000 3.000
27U C22 C17 C18 120.000 3.000
27U C17 C22 H22 120.000 3.000
27U C17 C22 C21 120.000 3.000
27U H22 C22 C21 120.000 3.000
27U C22 C21 H21 120.000 3.000
27U C22 C21 C20 120.000 3.000
27U H21 C21 C20 120.000 3.000
27U C21 C20 H20 120.000 3.000
27U C21 C20 C19 120.000 3.000
27U H20 C20 C19 120.000 3.000
27U C20 C19 H19 120.000 3.000
27U C20 C19 C18 120.000 3.000
27U H19 C19 C18 120.000 3.000
27U C19 C18 H18 120.000 3.000
27U C19 C18 C17 120.000 3.000
27U H18 C18 C17 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
27U CONST_1 O2 C8 N2 C9 0.000 0.000 0
27U var_1 C8 N2 C9 C10 -179.981 20.000 3
27U var_2 N2 C9 C10 C15 -90.302 20.000 2
27U CONST_2 C9 C10 C11 C12 180.000 0.000 0
27U CONST_3 C9 C10 C15 C14 180.000 0.000 0
27U CONST_4 C10 C15 C14 C13 0.000 0.000 0
27U CONST_5 C15 C14 C13 C12 0.000 0.000 0
27U var_3 C14 C13 C16 N3 179.940 20.000 1
27U CONST_6 C13 C16 N4 HN4 0.000 0.000 0
27U CONST_7 C13 C16 N3 HN3 180.000 0.000 0
27U CONST_8 C14 C13 C12 C11 0.000 0.000 0
27U CONST_9 C13 C12 C11 C10 0.000 0.000 0
27U var_4 O2 C8 C7 N1 -0.053 20.000 3
27U var_5 C8 C7 C6 C5 -150.000 20.000 3
27U var_6 C7 C6 C5 C4 30.000 20.000 3
27U var_7 C6 C5 C4 N1 -30.000 20.000 3
27U var_8 C8 C7 N1 C3 -60.000 20.000 3
27U var_9 C7 N1 C4 C5 30.000 20.000 1
27U CONST_10 C7 N1 C3 C2 180.000 0.000 0
27U var_10 N1 C3 C2 C1 179.968 20.000 3
27U var_11 C3 C2 C1 C17 179.963 20.000 3
27U var_12 C2 C1 C17 C22 -90.307 20.000 2
27U CONST_11 C1 C17 C18 C19 180.000 0.000 0
27U CONST_12 C1 C17 C22 C21 180.000 0.000 0
27U CONST_13 C17 C22 C21 C20 0.000 0.000 0
27U CONST_14 C22 C21 C20 C19 0.000 0.000 0
27U CONST_15 C21 C20 C19 C18 0.000 0.000 0
27U CONST_16 C20 C19 C18 C17 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
27U chir_01 C7 N1 C6 C8 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
27U plan-1 C3 0.020
27U plan-1 C2 0.020
27U plan-1 O1 0.020
27U plan-1 N1 0.020
27U plan-2 N1 0.020
27U plan-2 C3 0.020
27U plan-2 C4 0.020
27U plan-2 C7 0.020
27U plan-3 C8 0.020
27U plan-3 C7 0.020
27U plan-3 N2 0.020
27U plan-3 O2 0.020
27U plan-3 HN2 0.020
27U plan-4 N2 0.020
27U plan-4 C8 0.020
27U plan-4 C9 0.020
27U plan-4 HN2 0.020
27U plan-5 C10 0.020
27U plan-5 C9 0.020
27U plan-5 C11 0.020
27U plan-5 C15 0.020
27U plan-5 C12 0.020
27U plan-5 C13 0.020
27U plan-5 C14 0.020
27U plan-5 H11 0.020
27U plan-5 H12 0.020
27U plan-5 C16 0.020
27U plan-5 H14 0.020
27U plan-5 H15 0.020
27U plan-6 C16 0.020
27U plan-6 C13 0.020
27U plan-6 N3 0.020
27U plan-6 N4 0.020
27U plan-6 HN3 0.020
27U plan-6 HN4A 0.020
27U plan-6 HN4 0.020
27U plan-7 N4 0.020
27U plan-7 C16 0.020
27U plan-7 HN4 0.020
27U plan-7 HN4A 0.020
27U plan-8 C17 0.020
27U plan-8 C1 0.020
27U plan-8 C18 0.020
27U plan-8 C22 0.020
27U plan-8 C19 0.020
27U plan-8 C20 0.020
27U plan-8 C21 0.020
27U plan-8 H18 0.020
27U plan-8 H19 0.020
27U plan-8 H20 0.020
27U plan-8 H21 0.020
27U plan-8 H22 0.020
# ------------------------------------------------------
|
