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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
ME1 ME1 '5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ME1
#
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
ME1 CL27 CL CL 0.000 0.000 0.000 0.000
ME1 C1 C CR5 0.000 -0.149 1.536 0.745
ME1 S5 S S2 0.000 -1.246 2.693 0.118
ME1 C4 C CR5 0.000 -0.791 3.780 1.322
ME1 C3 C CR15 0.000 0.140 3.340 2.182
ME1 H3 H H 0.000 0.540 3.912 3.010
ME1 C2 C CR15 0.000 0.527 2.010 1.847
ME1 H2 H H 0.000 1.267 1.439 2.395
ME1 C6 C C 0.000 -1.452 5.109 1.328
ME1 O7 O O 0.000 -1.132 5.935 2.180
ME1 N8 N NH1 0.000 -2.391 5.330 0.327
ME1 HN8 H H 0.000 -2.585 4.587 -0.328
ME1 C9 C CH2 0.000 -3.097 6.576 0.186
ME1 H91 H H 0.000 -3.315 6.725 -0.873
ME1 H92 H H 0.000 -2.446 7.378 0.539
ME1 C10 C CH2 0.000 -4.393 6.588 0.979
ME1 H101 H H 0.000 -4.875 7.556 0.826
ME1 H102 H H 0.000 -4.146 6.468 2.035
ME1 N11 N NH1 0.000 -5.292 5.532 0.570
ME1 HN11 H H 0.000 -5.953 5.726 -0.169
ME1 C12 C C 0.000 -5.296 4.255 1.143
ME1 O13 O O 0.000 -4.517 3.930 2.057
ME1 C14 C CR6 0.000 -6.245 3.294 0.604
ME1 C19 C CR16 0.000 -7.429 3.737 0.015
ME1 H19 H H 0.000 -7.643 4.797 -0.041
ME1 C18 C CR16 0.000 -8.339 2.814 -0.503
ME1 H18 H H 0.000 -9.258 3.159 -0.960
ME1 C17 C CR6 0.000 -8.064 1.450 -0.432
ME1 C16 C CR16 0.000 -6.881 1.005 0.158
ME1 H16 H H 0.000 -6.668 -0.055 0.213
ME1 C15 C CR16 0.000 -5.971 1.928 0.676
ME1 H15 H H 0.000 -5.052 1.583 1.133
ME1 N20 N NR6 0.000 -9.010 0.490 -0.971
ME1 C21 C CR16 0.000 -9.824 0.830 -2.053
ME1 H21 H H 0.000 -9.740 1.825 -2.474
ME1 C25 C CR6 0.000 -9.126 -0.796 -0.382
ME1 O26 O O 0.000 -8.548 -1.199 0.627
ME1 C24 C CR16 0.000 -10.091 -1.738 -1.028
ME1 H24 H H 0.000 -10.190 -2.748 -0.650
ME1 C23 C CR16 0.000 -10.833 -1.345 -2.067
ME1 H23 H H 0.000 -11.538 -2.034 -2.515
ME1 C22 C CR16 0.000 -10.703 -0.020 -2.593
ME1 H22 H H 0.000 -11.317 0.294 -3.428
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
ME1 CL27 n/a C1 START
ME1 C1 CL27 S5 .
ME1 S5 C1 C4 .
ME1 C4 S5 C6 .
ME1 C3 C4 C2 .
ME1 H3 C3 . .
ME1 C2 C3 H2 .
ME1 H2 C2 . .
ME1 C6 C4 N8 .
ME1 O7 C6 . .
ME1 N8 C6 C9 .
ME1 HN8 N8 . .
ME1 C9 N8 C10 .
ME1 H91 C9 . .
ME1 H92 C9 . .
ME1 C10 C9 N11 .
ME1 H101 C10 . .
ME1 H102 C10 . .
ME1 N11 C10 C12 .
ME1 HN11 N11 . .
ME1 C12 N11 C14 .
ME1 O13 C12 . .
ME1 C14 C12 C19 .
ME1 C19 C14 C18 .
ME1 H19 C19 . .
ME1 C18 C19 C17 .
ME1 H18 C18 . .
ME1 C17 C18 N20 .
ME1 C16 C17 C15 .
ME1 H16 C16 . .
ME1 C15 C16 H15 .
ME1 H15 C15 . .
ME1 N20 C17 C25 .
ME1 C21 N20 H21 .
ME1 H21 C21 . .
ME1 C25 N20 C24 .
ME1 O26 C25 . .
ME1 C24 C25 C23 .
ME1 H24 C24 . .
ME1 C23 C24 C22 .
ME1 H23 C23 . .
ME1 C22 C23 H22 .
ME1 H22 C22 . END
ME1 C1 C2 . ADD
ME1 C14 C15 . ADD
ME1 C21 C22 . 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
ME1 C1 C2 double 1.387 0.020
ME1 C1 CL27 single 1.845 0.020
ME1 S5 C1 single 1.745 0.020
ME1 C2 C3 single 1.380 0.020
ME1 H2 C2 single 1.083 0.020
ME1 C3 C4 double 1.387 0.020
ME1 H3 C3 single 1.083 0.020
ME1 C10 C9 single 1.524 0.020
ME1 C9 N8 single 1.450 0.020
ME1 H91 C9 single 1.092 0.020
ME1 H92 C9 single 1.092 0.020
ME1 N11 C10 single 1.450 0.020
ME1 H101 C10 single 1.092 0.020
ME1 H102 C10 single 1.092 0.020
ME1 C14 C12 single 1.500 0.020
ME1 O13 C12 double 1.220 0.020
ME1 C12 N11 single 1.330 0.020
ME1 C14 C15 double 1.390 0.020
ME1 C19 C14 single 1.390 0.020
ME1 C15 C16 single 1.390 0.020
ME1 H15 C15 single 1.083 0.020
ME1 C16 C17 double 1.390 0.020
ME1 H16 C16 single 1.083 0.020
ME1 C18 C19 double 1.390 0.020
ME1 H19 C19 single 1.083 0.020
ME1 C21 C22 double 1.390 0.020
ME1 C21 N20 single 1.337 0.020
ME1 H21 C21 single 1.083 0.020
ME1 C22 C23 single 1.390 0.020
ME1 H22 C22 single 1.083 0.020
ME1 C23 C24 double 1.390 0.020
ME1 C24 C25 single 1.390 0.020
ME1 H24 C24 single 1.083 0.020
ME1 C6 C4 single 1.490 0.020
ME1 C4 S5 single 1.745 0.020
ME1 O7 C6 double 1.220 0.020
ME1 N8 C6 single 1.330 0.020
ME1 HN8 N8 single 1.010 0.020
ME1 HN11 N11 single 1.010 0.020
ME1 N20 C17 single 1.410 0.020
ME1 C17 C18 single 1.390 0.020
ME1 H18 C18 single 1.083 0.020
ME1 C25 N20 single 1.410 0.020
ME1 H23 C23 single 1.083 0.020
ME1 O26 C25 double 1.250 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
ME1 CL27 C1 S5 108.000 3.000
ME1 CL27 C1 C2 108.000 3.000
ME1 S5 C1 C2 108.000 3.000
ME1 C1 S5 C4 90.050 3.000
ME1 S5 C4 C3 108.000 3.000
ME1 S5 C4 C6 108.000 3.000
ME1 C3 C4 C6 126.000 3.000
ME1 C4 C3 H3 126.000 3.000
ME1 C4 C3 C2 108.000 3.000
ME1 H3 C3 C2 126.000 3.000
ME1 C3 C2 H2 126.000 3.000
ME1 C3 C2 C1 108.000 3.000
ME1 H2 C2 C1 126.000 3.000
ME1 C4 C6 O7 120.500 3.000
ME1 C4 C6 N8 120.000 3.000
ME1 O7 C6 N8 123.000 3.000
ME1 C6 N8 HN8 120.000 3.000
ME1 C6 N8 C9 121.500 3.000
ME1 HN8 N8 C9 118.500 3.000
ME1 N8 C9 H91 109.470 3.000
ME1 N8 C9 H92 109.470 3.000
ME1 N8 C9 C10 112.000 3.000
ME1 H91 C9 H92 107.900 3.000
ME1 H91 C9 C10 109.470 3.000
ME1 H92 C9 C10 109.470 3.000
ME1 C9 C10 H101 109.470 3.000
ME1 C9 C10 H102 109.470 3.000
ME1 C9 C10 N11 112.000 3.000
ME1 H101 C10 H102 107.900 3.000
ME1 H101 C10 N11 109.470 3.000
ME1 H102 C10 N11 109.470 3.000
ME1 C10 N11 HN11 118.500 3.000
ME1 C10 N11 C12 121.500 3.000
ME1 HN11 N11 C12 120.000 3.000
ME1 N11 C12 O13 123.000 3.000
ME1 N11 C12 C14 120.000 3.000
ME1 O13 C12 C14 120.500 3.000
ME1 C12 C14 C19 120.000 3.000
ME1 C12 C14 C15 120.000 3.000
ME1 C19 C14 C15 120.000 3.000
ME1 C14 C19 H19 120.000 3.000
ME1 C14 C19 C18 120.000 3.000
ME1 H19 C19 C18 120.000 3.000
ME1 C19 C18 H18 120.000 3.000
ME1 C19 C18 C17 120.000 3.000
ME1 H18 C18 C17 120.000 3.000
ME1 C18 C17 C16 120.000 3.000
ME1 C18 C17 N20 120.000 3.000
ME1 C16 C17 N20 120.000 3.000
ME1 C17 C16 H16 120.000 3.000
ME1 C17 C16 C15 120.000 3.000
ME1 H16 C16 C15 120.000 3.000
ME1 C16 C15 H15 120.000 3.000
ME1 C16 C15 C14 120.000 3.000
ME1 H15 C15 C14 120.000 3.000
ME1 C17 N20 C21 120.000 3.000
ME1 C17 N20 C25 120.000 3.000
ME1 C21 N20 C25 120.000 3.000
ME1 N20 C21 H21 120.000 3.000
ME1 N20 C21 C22 120.000 3.000
ME1 H21 C21 C22 120.000 3.000
ME1 N20 C25 O26 120.000 3.000
ME1 N20 C25 C24 120.000 3.000
ME1 O26 C25 C24 120.000 3.000
ME1 C25 C24 H24 120.000 3.000
ME1 C25 C24 C23 120.000 3.000
ME1 H24 C24 C23 120.000 3.000
ME1 C24 C23 H23 120.000 3.000
ME1 C24 C23 C22 120.000 3.000
ME1 H23 C23 C22 120.000 3.000
ME1 C23 C22 H22 120.000 3.000
ME1 C23 C22 C21 120.000 3.000
ME1 H22 C22 C21 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
ME1 CONST_1 CL27 C1 C2 C3 180.000 0.000 0
ME1 CONST_2 CL27 C1 S5 C4 180.000 0.000 0
ME1 CONST_3 C1 S5 C4 C6 180.000 0.000 0
ME1 CONST_4 S5 C4 C3 C2 0.000 0.000 0
ME1 CONST_5 C4 C3 C2 C1 0.000 0.000 0
ME1 var_1 S5 C4 C6 N8 -0.089 20.000 1
ME1 CONST_6 C4 C6 N8 C9 180.000 0.000 0
ME1 var_2 C6 N8 C9 C10 -89.964 20.000 3
ME1 var_3 N8 C9 C10 N11 -59.095 20.000 3
ME1 var_4 C9 C10 N11 C12 89.993 20.000 3
ME1 CONST_7 C10 N11 C12 C14 180.000 0.000 0
ME1 var_5 N11 C12 C14 C19 -27.011 20.000 1
ME1 CONST_8 C12 C14 C15 C16 180.000 0.000 0
ME1 CONST_9 C12 C14 C19 C18 180.000 0.000 0
ME1 CONST_10 C14 C19 C18 C17 0.000 0.000 0
ME1 CONST_11 C19 C18 C17 N20 180.000 0.000 0
ME1 CONST_12 C18 C17 C16 C15 0.000 0.000 0
ME1 CONST_13 C17 C16 C15 C14 0.000 0.000 0
ME1 CONST_14 C18 C17 N20 C25 180.000 0.000 0
ME1 CONST_15 C17 N20 C21 C22 180.000 0.000 0
ME1 CONST_16 N20 C21 C22 C23 0.000 0.000 0
ME1 CONST_17 C17 N20 C25 C24 180.000 0.000 0
ME1 CONST_18 N20 C25 C24 C23 0.000 0.000 0
ME1 CONST_19 C25 C24 C23 C22 0.000 0.000 0
ME1 CONST_20 C24 C23 C22 C21 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
ME1 plan-1 C1 0.020
ME1 plan-1 C2 0.020
ME1 plan-1 S5 0.020
ME1 plan-1 CL27 0.020
ME1 plan-1 C3 0.020
ME1 plan-1 C4 0.020
ME1 plan-1 H2 0.020
ME1 plan-1 H3 0.020
ME1 plan-1 C6 0.020
ME1 plan-2 C12 0.020
ME1 plan-2 C14 0.020
ME1 plan-2 N11 0.020
ME1 plan-2 O13 0.020
ME1 plan-2 HN11 0.020
ME1 plan-3 C14 0.020
ME1 plan-3 C12 0.020
ME1 plan-3 C15 0.020
ME1 plan-3 C19 0.020
ME1 plan-3 C16 0.020
ME1 plan-3 C17 0.020
ME1 plan-3 C18 0.020
ME1 plan-3 H15 0.020
ME1 plan-3 H16 0.020
ME1 plan-3 H19 0.020
ME1 plan-3 N20 0.020
ME1 plan-3 H18 0.020
ME1 plan-4 C21 0.020
ME1 plan-4 C22 0.020
ME1 plan-4 N20 0.020
ME1 plan-4 H21 0.020
ME1 plan-4 C24 0.020
ME1 plan-4 C23 0.020
ME1 plan-4 C25 0.020
ME1 plan-4 H22 0.020
ME1 plan-4 H24 0.020
ME1 plan-4 C17 0.020
ME1 plan-4 H23 0.020
ME1 plan-4 O26 0.020
ME1 plan-5 C6 0.020
ME1 plan-5 C4 0.020
ME1 plan-5 O7 0.020
ME1 plan-5 N8 0.020
ME1 plan-5 HN8 0.020
ME1 plan-6 N8 0.020
ME1 plan-6 C9 0.020
ME1 plan-6 C6 0.020
ME1 plan-6 HN8 0.020
ME1 plan-7 N11 0.020
ME1 plan-7 C10 0.020
ME1 plan-7 C12 0.020
ME1 plan-7 HN11 0.020
# ------------------------------------------------------
|
