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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
DEE DEE '3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLI' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DEE
#
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
DEE O7 O O -0.500 0.000 0.000 0.000
DEE C6 C C 0.000 -1.081 -0.597 -0.197
DEE O8 O O2 -0.500 -1.356 -1.625 0.461
DEE C11 C CH2 0.000 -0.443 -2.203 1.504
DEE H111 H H 0.000 -0.278 -1.438 2.265
DEE H112 H H 0.000 0.506 -2.445 1.021
DEE C12 C CH3 0.000 -1.018 -3.460 2.160
DEE H123 H H 0.000 -1.939 -3.228 2.630
DEE H122 H H 0.000 -1.178 -4.205 1.422
DEE H121 H H 0.000 -0.337 -3.827 2.885
DEE C1 C CR5 0.000 -2.029 -0.093 -1.204
DEE C5 C CR5 0.000 -2.069 -0.437 -2.540
DEE C10 C CH3 0.000 -1.149 -1.404 -3.239
DEE H103 H H 0.000 -1.040 -1.118 -4.253
DEE H102 H H 0.000 -0.201 -1.395 -2.766
DEE H101 H H 0.000 -1.558 -2.380 -3.189
DEE N2 N NR15 0.000 -3.079 0.246 -3.102
DEE HN2 H H 0.000 -3.362 0.199 -4.101
DEE N3 N NRD5 0.000 -3.685 1.032 -2.117
DEE C4 C CR5 0.000 -3.073 0.834 -0.982
DEE C9 C CH3 0.000 -3.413 1.488 0.332
DEE H93 H H 0.000 -2.536 1.582 0.918
DEE H92 H H 0.000 -3.822 2.449 0.154
DEE H91 H H 0.000 -4.121 0.894 0.850
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
DEE O7 n/a C6 START
DEE C6 O7 C1 .
DEE O8 C6 C11 .
DEE C11 O8 C12 .
DEE H111 C11 . .
DEE H112 C11 . .
DEE C12 C11 H121 .
DEE H123 C12 . .
DEE H122 C12 . .
DEE H121 C12 . .
DEE C1 C6 C5 .
DEE C5 C1 N2 .
DEE C10 C5 H101 .
DEE H103 C10 . .
DEE H102 C10 . .
DEE H101 C10 . .
DEE N2 C5 N3 .
DEE HN2 N2 . .
DEE N3 N2 C4 .
DEE C4 N3 C9 .
DEE C9 C4 H91 .
DEE H93 C9 . .
DEE H92 C9 . .
DEE H91 C9 . END
DEE C1 C4 . 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
DEE C6 O7 deloc 1.220 0.020
DEE O8 C6 deloc 1.454 0.020
DEE C1 C6 single 1.490 0.020
DEE C11 O8 single 1.426 0.020
DEE C12 C11 single 1.513 0.020
DEE H111 C11 single 1.092 0.020
DEE H112 C11 single 1.092 0.020
DEE H121 C12 single 1.059 0.020
DEE H122 C12 single 1.059 0.020
DEE H123 C12 single 1.059 0.020
DEE C1 C4 single 1.490 0.020
DEE C5 C1 double 1.490 0.020
DEE C9 C4 single 1.506 0.020
DEE C4 N3 double 1.350 0.020
DEE H91 C9 single 1.059 0.020
DEE H92 C9 single 1.059 0.020
DEE H93 C9 single 1.059 0.020
DEE C10 C5 single 1.506 0.020
DEE N2 C5 single 1.340 0.020
DEE H101 C10 single 1.059 0.020
DEE H102 C10 single 1.059 0.020
DEE H103 C10 single 1.059 0.020
DEE N3 N2 single 1.402 0.020
DEE HN2 N2 single 1.040 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
DEE O7 C6 O8 119.000 3.000
DEE O7 C6 C1 120.500 3.000
DEE O8 C6 C1 120.000 3.000
DEE C6 O8 C11 120.000 3.000
DEE O8 C11 H111 109.470 3.000
DEE O8 C11 H112 109.470 3.000
DEE O8 C11 C12 109.470 3.000
DEE H111 C11 H112 107.900 3.000
DEE H111 C11 C12 109.470 3.000
DEE H112 C11 C12 109.470 3.000
DEE C11 C12 H123 109.470 3.000
DEE C11 C12 H122 109.470 3.000
DEE C11 C12 H121 109.470 3.000
DEE H123 C12 H122 109.470 3.000
DEE H123 C12 H121 109.470 3.000
DEE H122 C12 H121 109.470 3.000
DEE C6 C1 C5 117.000 3.000
DEE C6 C1 C4 117.000 3.000
DEE C5 C1 C4 108.000 3.000
DEE C1 C5 C10 126.000 3.000
DEE C1 C5 N2 108.000 3.000
DEE C10 C5 N2 126.000 3.000
DEE C5 C10 H103 109.470 3.000
DEE C5 C10 H102 109.470 3.000
DEE C5 C10 H101 109.470 3.000
DEE H103 C10 H102 109.470 3.000
DEE H103 C10 H101 109.470 3.000
DEE H102 C10 H101 109.470 3.000
DEE C5 N2 HN2 126.000 3.000
DEE C5 N2 N3 108.000 3.000
DEE HN2 N2 N3 108.000 3.000
DEE N2 N3 C4 108.000 3.000
DEE N3 C4 C9 126.000 3.000
DEE N3 C4 C1 108.000 3.000
DEE C9 C4 C1 126.000 3.000
DEE C4 C9 H93 109.470 3.000
DEE C4 C9 H92 109.470 3.000
DEE C4 C9 H91 109.470 3.000
DEE H93 C9 H92 109.470 3.000
DEE H93 C9 H91 109.470 3.000
DEE H92 C9 H91 109.470 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
DEE var_1 O7 C6 O8 C11 0.019 20.000 1
DEE var_2 C6 O8 C11 C12 -179.995 20.000 1
DEE var_3 O8 C11 C12 H121 -179.988 20.000 3
DEE var_4 O7 C6 C1 C5 89.892 20.000 1
DEE CONST_1 C6 C1 C4 N3 180.000 0.000 0
DEE CONST_2 C6 C1 C5 N2 180.000 0.000 0
DEE var_5 C1 C5 C10 H101 89.893 20.000 1
DEE CONST_3 C1 C5 N2 N3 0.000 0.000 0
DEE CONST_4 C5 N2 N3 C4 0.000 0.000 0
DEE CONST_5 N2 N3 C4 C9 180.000 0.000 0
DEE var_6 N3 C4 C9 H91 90.018 20.000 1
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
DEE plan-1 C6 0.020
DEE plan-1 O7 0.020
DEE plan-1 O8 0.020
DEE plan-1 C1 0.020
DEE plan-2 C1 0.020
DEE plan-2 C6 0.020
DEE plan-2 C4 0.020
DEE plan-2 C5 0.020
DEE plan-2 N2 0.020
DEE plan-2 N3 0.020
DEE plan-2 C9 0.020
DEE plan-2 C10 0.020
DEE plan-2 HN2 0.020
# ------------------------------------------------------
|
