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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
I50 I50 'N-[2-({[amino(imino)methyl]amino}oxy' non-polymer 51 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I50
#
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
I50 F32 F F 0.000 0.000 0.000 0.000
I50 C24 C CT 0.000 -0.357 -0.488 -1.262
I50 F31 F F 0.000 -0.759 0.576 -2.077
I50 C25 C CR6 0.000 0.828 -1.179 -1.886
I50 C26 C CR16 0.000 1.770 -1.796 -1.084
I50 H26 H H 0.000 1.656 -1.783 -0.007
I50 C30 C CR16 0.000 0.974 -1.194 -3.260
I50 H30 H H 0.000 0.237 -0.709 -3.888
I50 C29 C CR16 0.000 2.062 -1.827 -3.834
I50 H29 H H 0.000 2.176 -1.838 -4.911
I50 C28 C CR16 0.000 3.003 -2.446 -3.032
I50 H28 H H 0.000 3.853 -2.944 -3.481
I50 C27 C CR16 0.000 2.857 -2.429 -1.656
I50 H27 H H 0.000 3.595 -2.913 -1.028
I50 C21 C CH2 0.000 -1.509 -1.484 -1.116
I50 H211 H H 0.000 -1.193 -2.314 -0.480
I50 H212 H H 0.000 -1.786 -1.867 -2.101
I50 N20 N NH1 0.000 -2.661 -0.812 -0.509
I50 HN20 H H 0.000 -2.603 0.165 -0.260
I50 C14 C CR6 0.000 -3.843 -1.525 -0.275
I50 C13 C CR6 0.000 -4.937 -0.889 0.302
I50 F19 F F 0.000 -4.861 0.418 0.636
I50 C15 C CR16 0.000 -3.923 -2.868 -0.617
I50 H15 H H 0.000 -3.072 -3.366 -1.065
I50 C16 C CR16 0.000 -5.092 -3.569 -0.385
I50 H16 H H 0.000 -5.157 -4.615 -0.656
I50 C17 C CR6 0.000 -6.178 -2.936 0.194
I50 CL18 CL CL 0.000 -7.640 -3.823 0.489
I50 C12 C CR6 0.000 -6.102 -1.596 0.532
I50 C11 C CH2 0.000 -7.289 -0.909 1.156
I50 H111 H H 0.000 -6.942 -0.112 1.818
I50 H112 H H 0.000 -7.867 -1.634 1.734
I50 C9 C C 0.000 -8.157 -0.322 0.073
I50 O10 O O 0.000 -7.842 -0.448 -1.091
I50 N8 N NH1 0.000 -9.283 0.344 0.399
I50 HN8 H H 0.000 -9.545 0.449 1.368
I50 C7 C CH2 0.000 -10.126 0.915 -0.655
I50 H71 H H 0.000 -10.471 0.118 -1.316
I50 H72 H H 0.000 -9.546 1.639 -1.231
I50 C6 C CH2 0.000 -11.331 1.613 -0.020
I50 H61 H H 0.000 -11.860 0.910 0.626
I50 H62 H H 0.000 -12.005 1.960 -0.806
I50 O5 O O2 0.000 -10.884 2.729 0.752
I50 N4 N NH1 0.000 -11.927 3.447 1.385
I50 HN4 H H 0.000 -12.886 3.152 1.268
I50 C1 C C 0.000 -11.634 4.545 2.160
I50 N3 N NH2 0.000 -12.647 5.241 2.774
I50 HN32 H H 0.000 -13.618 4.955 2.664
I50 HN31 H H 0.000 -12.444 6.056 3.350
I50 N2 N N 0.000 -10.397 4.927 2.307
I50 HN2 H H 0.000 -9.679 4.450 1.880
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
I50 F32 n/a C24 START
I50 C24 F32 C21 .
I50 F31 C24 . .
I50 C25 C24 C30 .
I50 C26 C25 H26 .
I50 H26 C26 . .
I50 C30 C25 C29 .
I50 H30 C30 . .
I50 C29 C30 C28 .
I50 H29 C29 . .
I50 C28 C29 C27 .
I50 H28 C28 . .
I50 C27 C28 H27 .
I50 H27 C27 . .
I50 C21 C24 N20 .
I50 H211 C21 . .
I50 H212 C21 . .
I50 N20 C21 C14 .
I50 HN20 N20 . .
I50 C14 N20 C15 .
I50 C13 C14 F19 .
I50 F19 C13 . .
I50 C15 C14 C16 .
I50 H15 C15 . .
I50 C16 C15 C17 .
I50 H16 C16 . .
I50 C17 C16 C12 .
I50 CL18 C17 . .
I50 C12 C17 C11 .
I50 C11 C12 C9 .
I50 H111 C11 . .
I50 H112 C11 . .
I50 C9 C11 N8 .
I50 O10 C9 . .
I50 N8 C9 C7 .
I50 HN8 N8 . .
I50 C7 N8 C6 .
I50 H71 C7 . .
I50 H72 C7 . .
I50 C6 C7 O5 .
I50 H61 C6 . .
I50 H62 C6 . .
I50 O5 C6 N4 .
I50 N4 O5 C1 .
I50 HN4 N4 . .
I50 C1 N4 N2 .
I50 N3 C1 HN31 .
I50 HN32 N3 . .
I50 HN31 N3 . .
I50 N2 C1 HN2 .
I50 HN2 N2 . END
I50 C12 C13 . ADD
I50 C27 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
I50 CL18 C17 single 1.795 0.020
I50 O10 C9 double 1.220 0.020
I50 C9 C11 single 1.510 0.020
I50 N8 C9 single 1.330 0.020
I50 C7 N8 single 1.450 0.020
I50 C6 C7 single 1.524 0.020
I50 C11 C12 single 1.511 0.020
I50 C12 C17 double 1.487 0.020
I50 C17 C16 single 1.390 0.020
I50 C12 C13 single 1.487 0.020
I50 O5 C6 single 1.426 0.020
I50 C16 C15 double 1.390 0.020
I50 F19 C13 single 1.345 0.020
I50 C13 C14 double 1.487 0.020
I50 C15 C14 single 1.390 0.020
I50 N4 O5 single 1.335 0.020
I50 C14 N20 single 1.350 0.020
I50 C1 N4 single 1.330 0.020
I50 N3 C1 single 1.332 0.020
I50 N2 C1 double 1.260 0.020
I50 N20 C21 single 1.450 0.020
I50 C21 C24 single 1.524 0.020
I50 C27 C26 double 1.390 0.020
I50 C27 C28 single 1.390 0.020
I50 C26 C25 single 1.390 0.020
I50 C28 C29 double 1.390 0.020
I50 C25 C24 single 1.500 0.020
I50 C30 C25 double 1.390 0.020
I50 C29 C30 single 1.390 0.020
I50 C24 F32 single 1.320 0.020
I50 F31 C24 single 1.320 0.020
I50 H71 C7 single 1.092 0.020
I50 H72 C7 single 1.092 0.020
I50 H111 C11 single 1.092 0.020
I50 H112 C11 single 1.092 0.020
I50 H15 C15 single 1.083 0.020
I50 H16 C16 single 1.083 0.020
I50 H211 C21 single 1.092 0.020
I50 H212 C21 single 1.092 0.020
I50 H27 C27 single 1.083 0.020
I50 H30 C30 single 1.083 0.020
I50 HN2 N2 single 0.954 0.020
I50 HN31 N3 single 1.010 0.020
I50 HN32 N3 single 1.010 0.020
I50 HN4 N4 single 1.010 0.020
I50 H61 C6 single 1.092 0.020
I50 H62 C6 single 1.092 0.020
I50 HN8 N8 single 1.010 0.020
I50 HN20 N20 single 1.010 0.020
I50 H26 C26 single 1.083 0.020
I50 H28 C28 single 1.083 0.020
I50 H29 C29 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
I50 F32 C24 F31 109.470 3.000
I50 F32 C24 C25 109.470 3.000
I50 F32 C24 C21 109.470 3.000
I50 F31 C24 C25 109.470 3.000
I50 F31 C24 C21 109.470 3.000
I50 C25 C24 C21 109.500 3.000
I50 C24 C25 C26 120.000 3.000
I50 C24 C25 C30 120.000 3.000
I50 C26 C25 C30 120.000 3.000
I50 C25 C26 H26 120.000 3.000
I50 C25 C26 C27 120.000 3.000
I50 H26 C26 C27 120.000 3.000
I50 C25 C30 H30 120.000 3.000
I50 C25 C30 C29 120.000 3.000
I50 H30 C30 C29 120.000 3.000
I50 C30 C29 H29 120.000 3.000
I50 C30 C29 C28 120.000 3.000
I50 H29 C29 C28 120.000 3.000
I50 C29 C28 H28 120.000 3.000
I50 C29 C28 C27 120.000 3.000
I50 H28 C28 C27 120.000 3.000
I50 C28 C27 H27 120.000 3.000
I50 C28 C27 C26 120.000 3.000
I50 H27 C27 C26 120.000 3.000
I50 C24 C21 H211 109.470 3.000
I50 C24 C21 H212 109.470 3.000
I50 C24 C21 N20 109.500 3.000
I50 H211 C21 H212 107.900 3.000
I50 H211 C21 N20 109.470 3.000
I50 H212 C21 N20 109.470 3.000
I50 C21 N20 HN20 118.500 3.000
I50 C21 N20 C14 120.000 3.000
I50 HN20 N20 C14 120.000 3.000
I50 N20 C14 C13 120.000 3.000
I50 N20 C14 C15 120.000 3.000
I50 C13 C14 C15 120.000 3.000
I50 C14 C13 F19 120.000 3.000
I50 C14 C13 C12 120.000 3.000
I50 F19 C13 C12 120.000 3.000
I50 C14 C15 H15 120.000 3.000
I50 C14 C15 C16 120.000 3.000
I50 H15 C15 C16 120.000 3.000
I50 C15 C16 H16 120.000 3.000
I50 C15 C16 C17 120.000 3.000
I50 H16 C16 C17 120.000 3.000
I50 C16 C17 CL18 120.000 3.000
I50 C16 C17 C12 120.000 3.000
I50 CL18 C17 C12 120.000 3.000
I50 C17 C12 C11 120.000 3.000
I50 C17 C12 C13 120.000 3.000
I50 C11 C12 C13 120.000 3.000
I50 C12 C11 H111 109.470 3.000
I50 C12 C11 H112 109.470 3.000
I50 C12 C11 C9 109.470 3.000
I50 H111 C11 H112 107.900 3.000
I50 H111 C11 C9 109.470 3.000
I50 H112 C11 C9 109.470 3.000
I50 C11 C9 O10 120.500 3.000
I50 C11 C9 N8 116.500 3.000
I50 O10 C9 N8 123.000 3.000
I50 C9 N8 HN8 120.000 3.000
I50 C9 N8 C7 121.500 3.000
I50 HN8 N8 C7 118.500 3.000
I50 N8 C7 H71 109.470 3.000
I50 N8 C7 H72 109.470 3.000
I50 N8 C7 C6 112.000 3.000
I50 H71 C7 H72 107.900 3.000
I50 H71 C7 C6 109.470 3.000
I50 H72 C7 C6 109.470 3.000
I50 C7 C6 H61 109.470 3.000
I50 C7 C6 H62 109.470 3.000
I50 C7 C6 O5 109.470 3.000
I50 H61 C6 H62 107.900 3.000
I50 H61 C6 O5 109.470 3.000
I50 H62 C6 O5 109.470 3.000
I50 C6 O5 N4 120.000 3.000
I50 O5 N4 HN4 120.000 3.000
I50 O5 N4 C1 120.000 3.000
I50 HN4 N4 C1 120.000 3.000
I50 N4 C1 N3 120.000 3.000
I50 N4 C1 N2 120.000 3.000
I50 N3 C1 N2 120.000 3.000
I50 C1 N3 HN32 120.000 3.000
I50 C1 N3 HN31 120.000 3.000
I50 HN32 N3 HN31 120.000 3.000
I50 C1 N2 HN2 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
I50 var_1 F32 C24 C25 C30 -149.984 20.000 1
I50 CONST_1 C24 C25 C26 C27 180.000 0.000 0
I50 CONST_2 C24 C25 C30 C29 180.000 0.000 0
I50 CONST_3 C25 C30 C29 C28 0.000 0.000 0
I50 CONST_4 C30 C29 C28 C27 0.000 0.000 0
I50 CONST_5 C29 C28 C27 C26 0.000 0.000 0
I50 CONST_6 C28 C27 C26 C25 0.000 0.000 0
I50 var_2 F32 C24 C21 N20 60.065 20.000 1
I50 var_3 C24 C21 N20 C14 179.973 20.000 3
I50 var_4 C21 N20 C14 C15 -0.007 20.000 1
I50 CONST_7 N20 C14 C13 F19 0.000 0.000 0
I50 CONST_8 N20 C14 C15 C16 180.000 0.000 0
I50 CONST_9 C14 C15 C16 C17 0.000 0.000 0
I50 CONST_10 C15 C16 C17 C12 0.000 0.000 0
I50 CONST_11 C16 C17 C12 C11 180.000 0.000 0
I50 CONST_12 C17 C12 C13 C14 0.000 0.000 0
I50 var_5 C17 C12 C11 C9 -90.264 20.000 2
I50 var_6 C12 C11 C9 N8 179.975 20.000 3
I50 CONST_13 C11 C9 N8 C7 180.000 0.000 0
I50 var_7 C9 N8 C7 C6 -179.976 20.000 3
I50 var_8 N8 C7 C6 O5 65.003 20.000 3
I50 var_9 C7 C6 O5 N4 -179.973 20.000 1
I50 var_10 C6 O5 N4 C1 -179.965 20.000 1
I50 CONST_14 O5 N4 C1 N2 0.000 0.000 0
I50 CONST_15 N4 C1 N3 HN31 180.000 0.000 0
I50 CONST_16 N4 C1 N2 HN2 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
I50 chir_01 C24 C21 C25 F31 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
I50 plan-1 C1 0.020
I50 plan-1 N2 0.020
I50 plan-1 N3 0.020
I50 plan-1 N4 0.020
I50 plan-1 HN2 0.020
I50 plan-1 HN32 0.020
I50 plan-1 HN31 0.020
I50 plan-1 HN4 0.020
I50 plan-2 C9 0.020
I50 plan-2 C11 0.020
I50 plan-2 N8 0.020
I50 plan-2 O10 0.020
I50 plan-2 HN8 0.020
I50 plan-3 C12 0.020
I50 plan-3 C11 0.020
I50 plan-3 C13 0.020
I50 plan-3 C17 0.020
I50 plan-3 C14 0.020
I50 plan-3 C15 0.020
I50 plan-3 C16 0.020
I50 plan-3 F19 0.020
I50 plan-3 N20 0.020
I50 plan-3 H15 0.020
I50 plan-3 H16 0.020
I50 plan-3 CL18 0.020
I50 plan-3 HN20 0.020
I50 plan-4 C27 0.020
I50 plan-4 C26 0.020
I50 plan-4 C28 0.020
I50 plan-4 H27 0.020
I50 plan-4 C30 0.020
I50 plan-4 C25 0.020
I50 plan-4 C29 0.020
I50 plan-4 H30 0.020
I50 plan-4 C24 0.020
I50 plan-4 H26 0.020
I50 plan-4 H28 0.020
I50 plan-4 H29 0.020
I50 plan-5 N3 0.020
I50 plan-5 C1 0.020
I50 plan-5 HN31 0.020
I50 plan-5 HN32 0.020
I50 plan-6 N4 0.020
I50 plan-6 C1 0.020
I50 plan-6 O5 0.020
I50 plan-6 HN4 0.020
I50 plan-7 N8 0.020
I50 plan-7 C7 0.020
I50 plan-7 C9 0.020
I50 plan-7 HN8 0.020
I50 plan-8 N20 0.020
I50 plan-8 C14 0.020
I50 plan-8 C21 0.020
I50 plan-8 HN20 0.020
# ------------------------------------------------------
|
