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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
MIL MIL 'MILRINONE ' non-polymer 25 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIL
#
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
MIL N5A N NS 0.000 0.000 0.000 0.000
MIL C5A C CSP 0.000 -1.023 -0.023 -0.492
MIL C5 C CR6 0.000 -2.314 -0.052 -1.113
MIL C4 C CR6 0.000 -2.454 0.144 -2.556
MIL O4 O O 0.000 -1.468 0.334 -3.248
MIL N3 N NR16 0.000 -3.678 0.105 -3.116
MIL HN3 H H 0.000 -3.774 0.235 -4.143
MIL C2 C CR6 0.000 -4.781 -0.097 -2.370
MIL C2A C CH3 0.000 -6.128 -0.124 -3.044
MIL H2A3 H H 0.000 -6.585 -1.066 -2.883
MIL H2A2 H H 0.000 -6.741 0.639 -2.639
MIL H2A1 H H 0.000 -6.006 0.036 -4.084
MIL C6 C CR16 0.000 -3.461 -0.266 -0.357
MIL H6 H H 0.000 -3.396 -0.414 0.714
MIL C1 C CR6 0.000 -4.706 -0.286 -1.008
MIL "C1'" C CR6 0.000 -5.945 -0.514 -0.227
MIL "C6'" C CR16 0.000 -6.962 0.446 -0.197
MIL "H6'" H H 0.000 -6.856 1.374 -0.745
MIL "C5'" C CR16 0.000 -8.100 0.193 0.539
MIL "H5'" H H 0.000 -8.897 0.926 0.560
MIL "N4'" N NRD6 0.000 -8.232 -0.931 1.218
MIL "C3'" C CR16 0.000 -7.294 -1.858 1.222
MIL "H3'" H H 0.000 -7.443 -2.766 1.793
MIL "C2'" C CR16 0.000 -6.126 -1.688 0.508
MIL "H2'" H H 0.000 -5.360 -2.454 0.516
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
MIL N5A n/a C5A START
MIL C5A N5A C5 .
MIL C5 C5A C6 .
MIL C4 C5 N3 .
MIL O4 C4 . .
MIL N3 C4 C2 .
MIL HN3 N3 . .
MIL C2 N3 C2A .
MIL C2A C2 H2A1 .
MIL H2A3 C2A . .
MIL H2A2 C2A . .
MIL H2A1 C2A . .
MIL C6 C5 C1 .
MIL H6 C6 . .
MIL C1 C6 "C1'" .
MIL "C1'" C1 "C6'" .
MIL "C6'" "C1'" "C5'" .
MIL "H6'" "C6'" . .
MIL "C5'" "C6'" "N4'" .
MIL "H5'" "C5'" . .
MIL "N4'" "C5'" "C3'" .
MIL "C3'" "N4'" "C2'" .
MIL "H3'" "C3'" . .
MIL "C2'" "C3'" "H2'" .
MIL "H2'" "C2'" . END
MIL C1 C2 . ADD
MIL "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
MIL C1 C2 double 1.487 0.020
MIL C1 C6 single 1.390 0.020
MIL "C1'" C1 single 1.487 0.020
MIL C2A C2 single 1.506 0.020
MIL C2 N3 single 1.337 0.020
MIL C4 C5 single 1.487 0.020
MIL O4 C4 double 1.250 0.020
MIL N3 C4 single 1.337 0.020
MIL C6 C5 double 1.390 0.020
MIL C5 C5A single 1.285 0.020
MIL H6 C6 single 1.083 0.020
MIL H2A1 C2A single 1.059 0.020
MIL H2A2 C2A single 1.059 0.020
MIL H2A3 C2A single 1.059 0.020
MIL C5A N5A triple 1.158 0.020
MIL "C1'" "C2'" double 1.390 0.020
MIL "C6'" "C1'" single 1.390 0.020
MIL "C2'" "C3'" single 1.390 0.020
MIL "H2'" "C2'" single 1.083 0.020
MIL "C3'" "N4'" double 1.337 0.020
MIL "H3'" "C3'" single 1.083 0.020
MIL "C5'" "C6'" double 1.390 0.020
MIL "N4'" "C5'" single 1.337 0.020
MIL "H5'" "C5'" single 1.083 0.020
MIL "H6'" "C6'" single 1.083 0.020
MIL HN3 N3 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
MIL N5A C5A C5 180.000 3.000
MIL C5A C5 C4 120.000 3.000
MIL C5A C5 C6 120.000 3.000
MIL C4 C5 C6 120.000 3.000
MIL C5 C4 O4 120.000 3.000
MIL C5 C4 N3 120.000 3.000
MIL O4 C4 N3 120.000 3.000
MIL C4 N3 HN3 120.000 3.000
MIL C4 N3 C2 120.000 3.000
MIL HN3 N3 C2 120.000 3.000
MIL N3 C2 C2A 120.000 3.000
MIL N3 C2 C1 120.000 3.000
MIL C2A C2 C1 120.000 3.000
MIL C2 C2A H2A3 109.470 3.000
MIL C2 C2A H2A2 109.470 3.000
MIL C2 C2A H2A1 109.470 3.000
MIL H2A3 C2A H2A2 109.470 3.000
MIL H2A3 C2A H2A1 109.470 3.000
MIL H2A2 C2A H2A1 109.470 3.000
MIL C5 C6 H6 120.000 3.000
MIL C5 C6 C1 120.000 3.000
MIL H6 C6 C1 120.000 3.000
MIL C6 C1 "C1'" 120.000 3.000
MIL C6 C1 C2 120.000 3.000
MIL "C1'" C1 C2 120.000 3.000
MIL C1 "C1'" "C6'" 120.000 3.000
MIL C1 "C1'" "C2'" 120.000 3.000
MIL "C6'" "C1'" "C2'" 120.000 3.000
MIL "C1'" "C6'" "H6'" 120.000 3.000
MIL "C1'" "C6'" "C5'" 120.000 3.000
MIL "H6'" "C6'" "C5'" 120.000 3.000
MIL "C6'" "C5'" "H5'" 120.000 3.000
MIL "C6'" "C5'" "N4'" 120.000 3.000
MIL "H5'" "C5'" "N4'" 120.000 3.000
MIL "C5'" "N4'" "C3'" 120.000 3.000
MIL "N4'" "C3'" "H3'" 120.000 3.000
MIL "N4'" "C3'" "C2'" 120.000 3.000
MIL "H3'" "C3'" "C2'" 120.000 3.000
MIL "C3'" "C2'" "H2'" 120.000 3.000
MIL "C3'" "C2'" "C1'" 120.000 3.000
MIL "H2'" "C2'" "C1'" 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
MIL var_1 N5A C5A C5 C6 3.492 20.000 1
MIL CONST_1 C5A C5 C4 N3 180.000 0.000 0
MIL CONST_2 C5 C4 N3 C2 0.000 0.000 0
MIL CONST_3 C4 N3 C2 C2A 180.000 0.000 0
MIL var_2 N3 C2 C2A H2A1 -0.249 20.000 1
MIL CONST_4 C5A C5 C6 C1 180.000 0.000 0
MIL CONST_5 C5 C6 C1 "C1'" 180.000 0.000 0
MIL CONST_6 C6 C1 C2 N3 0.000 0.000 0
MIL CONST_7 C6 C1 "C1'" "C6'" 180.000 0.000 0
MIL CONST_8 C1 "C1'" "C2'" "C3'" 180.000 0.000 0
MIL CONST_9 C1 "C1'" "C6'" "C5'" 180.000 0.000 0
MIL CONST_10 "C1'" "C6'" "C5'" "N4'" 0.000 0.000 0
MIL CONST_11 "C6'" "C5'" "N4'" "C3'" 0.000 0.000 0
MIL CONST_12 "C5'" "N4'" "C3'" "C2'" 0.000 0.000 0
MIL CONST_13 "N4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
MIL plan-1 C1 0.020
MIL plan-1 C2 0.020
MIL plan-1 C6 0.020
MIL plan-1 "C1'" 0.020
MIL plan-1 C4 0.020
MIL plan-1 C5 0.020
MIL plan-1 N3 0.020
MIL plan-1 C2A 0.020
MIL plan-1 O4 0.020
MIL plan-1 C5A 0.020
MIL plan-1 H6 0.020
MIL plan-1 HN3 0.020
MIL plan-2 "C1'" 0.020
MIL plan-2 C1 0.020
MIL plan-2 "C2'" 0.020
MIL plan-2 "C6'" 0.020
MIL plan-2 "C3'" 0.020
MIL plan-2 "C5'" 0.020
MIL plan-2 "N4'" 0.020
MIL plan-2 "H2'" 0.020
MIL plan-2 "H3'" 0.020
MIL plan-2 "H5'" 0.020
MIL plan-2 "H6'" 0.020
# ------------------------------------------------------
|
