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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
HMD HMD '4-(5-AMINO-4-OXO-4H-PYRAZOL-3-YL)-2-' non-polymer 29 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HMD
#
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
HMD O2 O O 0.000 0.000 0.000 0.000
HMD C10 C CR5 0.000 -0.577 1.008 -0.354
HMD C9 C CR5 0.000 -2.015 1.368 -0.101
HMD N4 N NRD5 0.000 -2.190 2.531 -0.652
HMD C11 C CR5 0.000 -1.019 2.937 -1.234
HMD N5 N NH2 0.000 -0.857 4.109 -1.902
HMD HN52 H H 0.000 -1.634 4.748 -2.000
HMD HN51 H H 0.000 0.041 4.344 -2.303
HMD N3 N NRD5 0.000 -0.065 2.039 -1.055
HMD C8 C CH1 0.000 -3.040 0.552 0.643
HMD H8 H H 0.000 -2.654 0.306 1.643
HMD C7 C CH2 0.000 -4.340 1.365 0.782
HMD H71 H H 0.000 -4.902 1.263 -0.149
HMD H72 H H 0.000 -4.069 2.412 0.929
HMD C6 C CH2 0.000 -5.188 0.896 1.937
HMD H61 H H 0.000 -6.149 1.354 1.696
HMD H62 H H 0.000 -4.729 1.432 2.770
HMD N2 N NH1 0.000 -5.384 -0.450 2.294
HMD HN2 H H 0.000 -5.596 -0.659 3.259
HMD C3 C CH1 0.000 -3.320 -0.747 -0.132
HMD H3 H H 0.000 -2.594 -1.525 0.144
HMD C2 C CR15 0.000 -3.291 -0.499 -1.624
HMD H2 H H 0.000 -2.480 -0.085 -2.211
HMD C1 C CR5 0.000 -4.492 -0.905 -2.056
HMD BR1 BR BR 0.000 -5.025 -0.864 -3.870
HMD C4 C CR5 0.000 -4.719 -1.226 0.108
HMD N1 N NRD5 0.000 -5.273 -1.346 -1.060
HMD C5 C C 0.000 -5.307 -1.471 1.430
HMD O1 O O 0.000 -5.714 -2.575 1.734
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
HMD O2 n/a C10 START
HMD C10 O2 C9 .
HMD C9 C10 C8 .
HMD N4 C9 C11 .
HMD C11 N4 N3 .
HMD N5 C11 HN51 .
HMD HN52 N5 . .
HMD HN51 N5 . .
HMD N3 C11 . .
HMD C8 C9 C3 .
HMD H8 C8 . .
HMD C7 C8 C6 .
HMD H71 C7 . .
HMD H72 C7 . .
HMD C6 C7 N2 .
HMD H61 C6 . .
HMD H62 C6 . .
HMD N2 C6 HN2 .
HMD HN2 N2 . .
HMD C3 C8 C4 .
HMD H3 C3 . .
HMD C2 C3 C1 .
HMD H2 C2 . .
HMD C1 C2 BR1 .
HMD BR1 C1 . .
HMD C4 C3 C5 .
HMD N1 C4 . .
HMD C5 C4 O1 .
HMD O1 C5 . END
HMD N1 C1 . ADD
HMD N2 C5 . ADD
HMD N3 C10 . 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
HMD BR1 C1 single 1.995 0.020
HMD O1 C5 double 1.220 0.020
HMD C10 O2 double 1.285 0.020
HMD N1 C1 single 1.350 0.020
HMD N1 C4 double 1.350 0.020
HMD N2 C5 single 1.330 0.020
HMD N2 C6 single 1.450 0.020
HMD HN2 N2 single 1.010 0.020
HMD N3 C10 single 1.350 0.020
HMD N3 C11 double 1.350 0.020
HMD N4 C9 double 1.350 0.020
HMD C11 N4 single 1.350 0.020
HMD N5 C11 single 1.355 0.020
HMD HN51 N5 single 1.010 0.020
HMD HN52 N5 single 1.010 0.020
HMD C1 C2 double 1.387 0.020
HMD C2 C3 single 1.510 0.020
HMD H2 C2 single 1.083 0.020
HMD C4 C3 single 1.480 0.020
HMD C3 C8 single 1.524 0.020
HMD H3 C3 single 1.099 0.020
HMD C5 C4 single 1.490 0.020
HMD C6 C7 single 1.524 0.020
HMD H61 C6 single 1.092 0.020
HMD H62 C6 single 1.092 0.020
HMD C7 C8 single 1.524 0.020
HMD H71 C7 single 1.092 0.020
HMD H72 C7 single 1.092 0.020
HMD C8 C9 single 1.480 0.020
HMD H8 C8 single 1.099 0.020
HMD C9 C10 single 1.490 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
HMD O2 C10 C9 108.000 3.000
HMD O2 C10 N3 108.000 3.000
HMD C9 C10 N3 108.000 3.000
HMD C10 C9 N4 108.000 3.000
HMD C10 C9 C8 126.000 3.000
HMD N4 C9 C8 126.000 3.000
HMD C9 N4 C11 108.000 3.000
HMD N4 C11 N5 108.000 3.000
HMD N4 C11 N3 108.000 3.000
HMD N5 C11 N3 108.000 3.000
HMD C11 N5 HN52 120.000 3.000
HMD C11 N5 HN51 120.000 3.000
HMD HN52 N5 HN51 120.000 3.000
HMD C11 N3 C10 108.000 3.000
HMD C9 C8 H8 109.470 3.000
HMD C9 C8 C7 109.470 3.000
HMD C9 C8 C3 109.470 3.000
HMD H8 C8 C7 108.340 3.000
HMD H8 C8 C3 108.340 3.000
HMD C7 C8 C3 111.000 3.000
HMD C8 C7 H71 109.470 3.000
HMD C8 C7 H72 109.470 3.000
HMD C8 C7 C6 111.000 3.000
HMD H71 C7 H72 107.900 3.000
HMD H71 C7 C6 109.470 3.000
HMD H72 C7 C6 109.470 3.000
HMD C7 C6 H61 109.470 3.000
HMD C7 C6 H62 109.470 3.000
HMD C7 C6 N2 112.000 3.000
HMD H61 C6 H62 107.900 3.000
HMD H61 C6 N2 109.470 3.000
HMD H62 C6 N2 109.470 3.000
HMD C6 N2 HN2 118.500 3.000
HMD C6 N2 C5 121.500 3.000
HMD HN2 N2 C5 120.000 3.000
HMD C8 C3 H3 108.340 3.000
HMD C8 C3 C2 109.500 3.000
HMD C8 C3 C4 109.470 3.000
HMD H3 C3 C2 109.500 3.000
HMD H3 C3 C4 109.470 3.000
HMD C2 C3 C4 109.500 3.000
HMD C3 C2 H2 108.000 3.000
HMD C3 C2 C1 108.000 3.000
HMD H2 C2 C1 126.000 3.000
HMD C2 C1 BR1 108.000 3.000
HMD C2 C1 N1 108.000 3.000
HMD BR1 C1 N1 108.000 3.000
HMD C3 C4 N1 126.000 3.000
HMD C3 C4 C5 108.000 3.000
HMD N1 C4 C5 126.000 3.000
HMD C4 N1 C1 108.000 3.000
HMD C4 C5 O1 120.500 3.000
HMD C4 C5 N2 120.000 3.000
HMD O1 C5 N2 123.000 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
HMD CONST_1 O2 C10 C9 C8 0.000 0.000 0
HMD CONST_2 C10 C9 N4 C11 0.000 0.000 0
HMD CONST_3 C9 N4 C11 N3 0.000 0.000 0
HMD CONST_4 N4 C11 N5 HN51 179.729 0.000 0
HMD CONST_5 N4 C11 N3 C10 0.000 0.000 0
HMD CONST_6 C11 N3 C10 O2 180.000 0.000 0
HMD var_1 C10 C9 C8 C3 -65.384 20.000 1
HMD var_2 C9 C8 C7 C6 -157.014 20.000 3
HMD var_3 C8 C7 C6 N2 -40.073 20.000 3
HMD var_4 C7 C6 N2 C5 -26.943 20.000 3
HMD CONST_7 C6 N2 C5 C4 0.000 0.000 0
HMD var_5 C9 C8 C3 C4 -150.727 20.000 3
HMD CONST_8 C8 C3 C2 C1 -120.000 0.000 0
HMD CONST_9 C3 C2 C1 BR1 180.000 0.000 0
HMD var_6 C8 C3 C4 C5 -60.000 20.000 1
HMD CONST_10 C3 C4 N1 C1 0.000 0.000 0
HMD CONST_11 C4 N1 C1 C2 0.000 0.000 0
HMD var_7 C3 C4 C5 O1 -119.816 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
HMD chir_01 C3 C2 C4 C8 positiv
HMD chir_02 C8 C3 C7 C9 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
HMD plan-1 N1 0.020
HMD plan-1 C1 0.020
HMD plan-1 C4 0.020
HMD plan-1 C2 0.020
HMD plan-1 C3 0.020
HMD plan-1 BR1 0.020
HMD plan-1 H2 0.020
HMD plan-1 C5 0.020
HMD plan-2 N2 0.020
HMD plan-2 C5 0.020
HMD plan-2 C6 0.020
HMD plan-2 HN2 0.020
HMD plan-3 N3 0.020
HMD plan-3 C10 0.020
HMD plan-3 C11 0.020
HMD plan-3 N4 0.020
HMD plan-3 C9 0.020
HMD plan-3 C8 0.020
HMD plan-3 O2 0.020
HMD plan-3 N5 0.020
HMD plan-3 HN52 0.020
HMD plan-3 HN51 0.020
HMD plan-4 N5 0.020
HMD plan-4 C11 0.020
HMD plan-4 HN51 0.020
HMD plan-4 HN52 0.020
HMD plan-5 C5 0.020
HMD plan-5 O1 0.020
HMD plan-5 N2 0.020
HMD plan-5 C4 0.020
HMD plan-5 HN2 0.020
# ------------------------------------------------------
|
