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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
IC3 IC3 '[2-(5-amino-4-cyano-1H-pyrazol-1-yl)' non-polymer 28 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IC3
#
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
IC3 F1 F F 0.000 0.000 0.000 0.000
IC3 C7 C CT 0.000 -0.768 1.140 -0.259
IC3 F3 F F 0.000 -0.545 1.564 -1.574
IC3 F2 F F 0.000 -0.403 2.160 0.627
IC3 C4 C CR6 0.000 -2.228 0.814 -0.077
IC3 C3 C CR16 0.000 -2.673 -0.452 -0.320
IC3 H31C H H 0.000 -1.979 -1.218 -0.644
IC3 C2 C CR6 0.000 -4.035 -0.763 -0.152
IC3 N3 N N 1.000 -4.480 -2.004 -0.390
IC3 O1 O OH1 0.000 -3.720 -2.951 -0.300
IC3 H1 H H 0.000 -4.222 -3.736 -0.504
IC3 O2 O O 0.000 -5.646 -2.185 -0.695
IC3 C5 C CR16 0.000 -3.108 1.804 0.337
IC3 H5 H H 0.000 -2.738 2.804 0.531
IC3 C6 C CR16 0.000 -4.450 1.528 0.504
IC3 H61C H H 0.000 -5.129 2.312 0.817
IC3 C1 C CR6 0.000 -4.930 0.248 0.270
IC3 N1 N NR5 0.000 -6.280 -0.038 0.442
IC3 C10 C CR5 0.000 -7.317 0.651 -0.108
IC3 N5 N NH2 0.000 -7.225 1.755 -0.931
IC3 H52N H H 0.000 -6.321 2.080 -1.256
IC3 H51N H H 0.000 -8.061 2.253 -1.219
IC3 N2 N NRD5 0.000 -6.805 -1.082 1.212
IC3 C8 C CR15 0.000 -8.107 -1.050 1.149
IC3 H8 H H 0.000 -8.782 -1.735 1.647
IC3 C9 C CR5 0.000 -8.489 0.031 0.320
IC3 C11 C CSP 0.000 -9.826 0.418 -0.013
IC3 N4 N NS 0.000 -10.887 0.726 -0.277
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
IC3 F1 n/a C7 START
IC3 C7 F1 C4 .
IC3 F3 C7 . .
IC3 F2 C7 . .
IC3 C4 C7 C5 .
IC3 C3 C4 C2 .
IC3 H31C C3 . .
IC3 C2 C3 N3 .
IC3 N3 C2 O2 .
IC3 O1 N3 H1 .
IC3 H1 O1 . .
IC3 O2 N3 . .
IC3 C5 C4 C6 .
IC3 H5 C5 . .
IC3 C6 C5 C1 .
IC3 H61C C6 . .
IC3 C1 C6 N1 .
IC3 N1 C1 N2 .
IC3 C10 N1 N5 .
IC3 N5 C10 H51N .
IC3 H52N N5 . .
IC3 H51N N5 . .
IC3 N2 N1 C8 .
IC3 C8 N2 C9 .
IC3 H8 C8 . .
IC3 C9 C8 C11 .
IC3 C11 C9 N4 .
IC3 N4 C11 . END
IC3 C9 C10 . ADD
IC3 C1 C2 . 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
IC3 N4 C11 triple 1.158 0.020
IC3 C11 C9 single 1.335 0.020
IC3 C9 C10 double 1.490 0.020
IC3 C9 C8 single 1.387 0.020
IC3 N5 C10 single 1.355 0.020
IC3 C10 N1 single 1.337 0.020
IC3 C8 N2 double 1.350 0.020
IC3 N2 N1 single 1.402 0.020
IC3 N1 C1 single 1.337 0.020
IC3 C1 C2 single 1.487 0.020
IC3 C1 C6 double 1.390 0.020
IC3 N3 C2 single 1.400 0.020
IC3 C2 C3 double 1.390 0.020
IC3 O2 N3 double 1.220 0.020
IC3 O1 N3 single 1.392 0.020
IC3 C3 C4 single 1.390 0.020
IC3 C4 C7 single 1.500 0.020
IC3 C5 C4 double 1.390 0.020
IC3 F3 C7 single 1.320 0.020
IC3 F2 C7 single 1.320 0.020
IC3 C7 F1 single 1.320 0.020
IC3 C6 C5 single 1.390 0.020
IC3 H8 C8 single 1.083 0.020
IC3 H51N N5 single 1.010 0.020
IC3 H52N N5 single 1.010 0.020
IC3 H61C C6 single 1.083 0.020
IC3 H31C C3 single 1.083 0.020
IC3 H5 C5 single 1.083 0.020
IC3 H1 O1 single 0.967 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
IC3 F1 C7 F3 109.470 3.000
IC3 F1 C7 F2 109.470 3.000
IC3 F1 C7 C4 109.470 3.000
IC3 F3 C7 F2 109.470 3.000
IC3 F3 C7 C4 109.470 3.000
IC3 F2 C7 C4 109.470 3.000
IC3 C7 C4 C3 120.000 3.000
IC3 C7 C4 C5 120.000 3.000
IC3 C3 C4 C5 120.000 3.000
IC3 C4 C3 H31C 120.000 3.000
IC3 C4 C3 C2 120.000 3.000
IC3 H31C C3 C2 120.000 3.000
IC3 C3 C2 N3 120.000 3.000
IC3 C3 C2 C1 120.000 3.000
IC3 N3 C2 C1 120.000 3.000
IC3 C2 N3 O1 120.000 3.000
IC3 C2 N3 O2 120.000 3.000
IC3 O1 N3 O2 120.000 3.000
IC3 N3 O1 H1 109.470 3.000
IC3 C4 C5 H5 120.000 3.000
IC3 C4 C5 C6 120.000 3.000
IC3 H5 C5 C6 120.000 3.000
IC3 C5 C6 H61C 120.000 3.000
IC3 C5 C6 C1 120.000 3.000
IC3 H61C C6 C1 120.000 3.000
IC3 C6 C1 N1 132.000 3.000
IC3 C6 C1 C2 120.000 3.000
IC3 N1 C1 C2 132.000 3.000
IC3 C1 N1 C10 108.000 3.000
IC3 C1 N1 N2 108.000 3.000
IC3 C10 N1 N2 108.000 3.000
IC3 N1 C10 N5 108.000 3.000
IC3 N1 C10 C9 108.000 3.000
IC3 N5 C10 C9 108.000 3.000
IC3 C10 N5 H52N 120.000 3.000
IC3 C10 N5 H51N 120.000 3.000
IC3 H52N N5 H51N 120.000 3.000
IC3 N1 N2 C8 108.000 3.000
IC3 N2 C8 H8 126.000 3.000
IC3 N2 C8 C9 108.000 3.000
IC3 H8 C8 C9 126.000 3.000
IC3 C8 C9 C11 108.000 3.000
IC3 C8 C9 C10 108.000 3.000
IC3 C11 C9 C10 108.000 3.000
IC3 C9 C11 N4 180.000 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
IC3 var_1 F1 C7 C4 C5 150.031 20.000 1
IC3 CONST_1 C7 C4 C3 C2 180.000 0.000 0
IC3 CONST_2 C4 C3 C2 N3 180.000 0.000 0
IC3 var_2 C3 C2 N3 O2 -154.757 20.000 1
IC3 var_3 C2 N3 O1 H1 179.958 20.000 1
IC3 CONST_3 C7 C4 C5 C6 180.000 0.000 0
IC3 CONST_4 C4 C5 C6 C1 0.000 0.000 0
IC3 CONST_5 C5 C6 C1 N1 180.000 0.000 0
IC3 CONST_6 C6 C1 C2 C3 0.000 0.000 0
IC3 var_4 C6 C1 N1 N2 -127.847 20.000 1
IC3 CONST_7 C1 N1 C10 N5 0.000 0.000 0
IC3 CONST_8 N1 C10 N5 H51N -174.110 0.000 0
IC3 CONST_9 C1 N1 N2 C8 180.000 0.000 0
IC3 CONST_10 N1 N2 C8 C9 0.000 0.000 0
IC3 CONST_11 N2 C8 C9 C11 180.000 0.000 0
IC3 CONST_12 C8 C9 C10 N1 0.000 0.000 0
IC3 var_5 C8 C9 C11 N4 110.818 20.000 1
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
IC3 chir_01 C7 C4 F3 F2 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
IC3 plan-1 C9 0.020
IC3 plan-1 C11 0.020
IC3 plan-1 C10 0.020
IC3 plan-1 C8 0.020
IC3 plan-1 N2 0.020
IC3 plan-1 N1 0.020
IC3 plan-1 N5 0.020
IC3 plan-1 H8 0.020
IC3 plan-1 C1 0.020
IC3 plan-1 H52N 0.020
IC3 plan-1 H51N 0.020
IC3 plan-2 N5 0.020
IC3 plan-2 C10 0.020
IC3 plan-2 H51N 0.020
IC3 plan-2 H52N 0.020
IC3 plan-3 C1 0.020
IC3 plan-3 N1 0.020
IC3 plan-3 C2 0.020
IC3 plan-3 C6 0.020
IC3 plan-3 C3 0.020
IC3 plan-3 C4 0.020
IC3 plan-3 C5 0.020
IC3 plan-3 N3 0.020
IC3 plan-3 H31C 0.020
IC3 plan-3 C7 0.020
IC3 plan-3 H5 0.020
IC3 plan-3 H61C 0.020
IC3 plan-4 N3 0.020
IC3 plan-4 C2 0.020
IC3 plan-4 O2 0.020
IC3 plan-4 O1 0.020
# ------------------------------------------------------
|
