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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
7PC 7PC '2-[4-(AMINOMETHYL)-2-CHLOROPHENOXY]-' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7PC
#
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
7PC CL2 CL CL 0.000 0.000 0.000 0.000
7PC C15 C CR6 0.000 -1.428 0.968 0.190
7PC C14 C CR6 0.000 -2.674 0.360 0.266
7PC C19 C CR16 0.000 -3.814 1.138 0.418
7PC H19 H H 0.000 -4.787 0.666 0.478
7PC C22 C CR16 0.000 -3.706 2.513 0.492
7PC H22 H H 0.000 -4.595 3.119 0.614
7PC C17 C CR6 0.000 -2.464 3.117 0.410
7PC C29 C CH2 0.000 -2.351 4.617 0.486
7PC H291 H H 0.000 -1.391 4.887 0.932
7PC H292 H H 0.000 -3.161 5.012 1.103
7PC N30 N NH2 0.000 -2.442 5.184 -0.866
7PC H302 H H 0.000 -1.703 5.779 -1.223
7PC H301 H H 0.000 -3.244 4.984 -1.453
7PC C16 C CR16 0.000 -1.326 2.345 0.259
7PC H16 H H 0.000 -0.355 2.819 0.194
7PC O13 O O2 0.000 -2.778 -0.992 0.193
7PC C2 C CR6 0.000 -4.024 -1.536 0.163
7PC C3 C CR16 0.000 -4.623 -1.961 1.339
7PC H3 H H 0.000 -4.096 -1.863 2.280
7PC C4 C CR16 0.000 -5.888 -2.509 1.313
7PC H4 H H 0.000 -6.357 -2.833 2.234
7PC C5 C CR6 0.000 -6.564 -2.646 0.101
7PC C6 C CR16 0.000 -5.961 -2.224 -1.083
7PC H6 H H 0.000 -6.483 -2.330 -2.026
7PC C1 C CR6 0.000 -4.693 -1.671 -1.051
7PC O22 O OH1 0.000 -4.102 -1.258 -2.204
7PC HO22 H H 0.000 -3.598 -1.989 -2.587
7PC C7 C CR6 0.000 -7.922 -3.240 0.071
7PC C27 C CR16 0.000 -8.520 -3.660 1.258
7PC H27 H H 0.000 -7.998 -3.558 2.201
7PC C26 C CR16 0.000 -9.790 -4.208 1.215
7PC H26 H H 0.000 -10.283 -4.536 2.121
7PC C25 C CR16 0.000 -10.418 -4.327 -0.017
7PC H25 H H 0.000 -11.410 -4.755 -0.085
7PC C24 C CR16 0.000 -9.765 -3.895 -1.156
7PC H24 H H 0.000 -10.253 -3.986 -2.119
7PC N23 N NRD6 0.000 -8.558 -3.372 -1.087
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
7PC CL2 n/a C15 START
7PC C15 CL2 C14 .
7PC C14 C15 O13 .
7PC C19 C14 C22 .
7PC H19 C19 . .
7PC C22 C19 C17 .
7PC H22 C22 . .
7PC C17 C22 C16 .
7PC C29 C17 N30 .
7PC H291 C29 . .
7PC H292 C29 . .
7PC N30 C29 H301 .
7PC H302 N30 . .
7PC H301 N30 . .
7PC C16 C17 H16 .
7PC H16 C16 . .
7PC O13 C14 C2 .
7PC C2 O13 C3 .
7PC C3 C2 C4 .
7PC H3 C3 . .
7PC C4 C3 C5 .
7PC H4 C4 . .
7PC C5 C4 C7 .
7PC C6 C5 C1 .
7PC H6 C6 . .
7PC C1 C6 O22 .
7PC O22 C1 HO22 .
7PC HO22 O22 . .
7PC C7 C5 C27 .
7PC C27 C7 C26 .
7PC H27 C27 . .
7PC C26 C27 C25 .
7PC H26 C26 . .
7PC C25 C26 C24 .
7PC H25 C25 . .
7PC C24 C25 N23 .
7PC H24 C24 . .
7PC N23 C24 . END
7PC C15 C16 . ADD
7PC C2 C1 . ADD
7PC C7 N23 . 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
7PC C15 CL2 single 1.795 0.020
7PC C14 C15 double 1.487 0.020
7PC C15 C16 single 1.390 0.020
7PC C16 C17 double 1.390 0.020
7PC H16 C16 single 1.083 0.020
7PC C19 C14 single 1.390 0.020
7PC O13 C14 single 1.370 0.020
7PC C22 C19 double 1.390 0.020
7PC H19 C19 single 1.083 0.020
7PC C17 C22 single 1.390 0.020
7PC H22 C22 single 1.083 0.020
7PC C29 C17 single 1.511 0.020
7PC N30 C29 single 1.450 0.020
7PC H291 C29 single 1.092 0.020
7PC H292 C29 single 1.092 0.020
7PC H301 N30 single 1.010 0.020
7PC H302 N30 single 1.010 0.020
7PC C2 O13 single 1.370 0.020
7PC C2 C1 double 1.487 0.020
7PC C3 C2 single 1.390 0.020
7PC C1 C6 single 1.390 0.020
7PC O22 C1 single 1.362 0.020
7PC HO22 O22 single 0.967 0.020
7PC C6 C5 double 1.390 0.020
7PC H6 C6 single 1.083 0.020
7PC C7 C5 single 1.487 0.020
7PC C5 C4 single 1.390 0.020
7PC C4 C3 double 1.390 0.020
7PC H4 C4 single 1.083 0.020
7PC H3 C3 single 1.083 0.020
7PC C27 C7 double 1.390 0.020
7PC C7 N23 single 1.350 0.020
7PC N23 C24 double 1.337 0.020
7PC C24 C25 single 1.390 0.020
7PC H24 C24 single 1.083 0.020
7PC C25 C26 double 1.390 0.020
7PC H25 C25 single 1.083 0.020
7PC C26 C27 single 1.390 0.020
7PC H26 C26 single 1.083 0.020
7PC H27 C27 single 1.083 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
7PC CL2 C15 C14 120.000 3.000
7PC CL2 C15 C16 120.000 3.000
7PC C14 C15 C16 120.000 3.000
7PC C15 C14 C19 120.000 3.000
7PC C15 C14 O13 120.000 3.000
7PC C19 C14 O13 120.000 3.000
7PC C14 C19 H19 120.000 3.000
7PC C14 C19 C22 120.000 3.000
7PC H19 C19 C22 120.000 3.000
7PC C19 C22 H22 120.000 3.000
7PC C19 C22 C17 120.000 3.000
7PC H22 C22 C17 120.000 3.000
7PC C22 C17 C29 120.000 3.000
7PC C22 C17 C16 120.000 3.000
7PC C29 C17 C16 120.000 3.000
7PC C17 C29 H291 109.470 3.000
7PC C17 C29 H292 109.470 3.000
7PC C17 C29 N30 109.500 3.000
7PC H291 C29 H292 107.900 3.000
7PC H291 C29 N30 109.470 3.000
7PC H292 C29 N30 109.470 3.000
7PC C29 N30 H302 120.000 3.000
7PC C29 N30 H301 120.000 3.000
7PC H302 N30 H301 120.000 3.000
7PC C17 C16 H16 120.000 3.000
7PC C17 C16 C15 120.000 3.000
7PC H16 C16 C15 120.000 3.000
7PC C14 O13 C2 120.000 3.000
7PC O13 C2 C3 120.000 3.000
7PC O13 C2 C1 120.000 3.000
7PC C3 C2 C1 120.000 3.000
7PC C2 C3 H3 120.000 3.000
7PC C2 C3 C4 120.000 3.000
7PC H3 C3 C4 120.000 3.000
7PC C3 C4 H4 120.000 3.000
7PC C3 C4 C5 120.000 3.000
7PC H4 C4 C5 120.000 3.000
7PC C4 C5 C6 120.000 3.000
7PC C4 C5 C7 120.000 3.000
7PC C6 C5 C7 120.000 3.000
7PC C5 C6 H6 120.000 3.000
7PC C5 C6 C1 120.000 3.000
7PC H6 C6 C1 120.000 3.000
7PC C6 C1 O22 120.000 3.000
7PC C6 C1 C2 120.000 3.000
7PC O22 C1 C2 120.000 3.000
7PC C1 O22 HO22 109.470 3.000
7PC C5 C7 C27 120.000 3.000
7PC C5 C7 N23 120.000 3.000
7PC C27 C7 N23 120.000 3.000
7PC C7 C27 H27 120.000 3.000
7PC C7 C27 C26 120.000 3.000
7PC H27 C27 C26 120.000 3.000
7PC C27 C26 H26 120.000 3.000
7PC C27 C26 C25 120.000 3.000
7PC H26 C26 C25 120.000 3.000
7PC C26 C25 H25 120.000 3.000
7PC C26 C25 C24 120.000 3.000
7PC H25 C25 C24 120.000 3.000
7PC C25 C24 H24 120.000 3.000
7PC C25 C24 N23 120.000 3.000
7PC H24 C24 N23 120.000 3.000
7PC C24 N23 C7 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
7PC CONST_1 CL2 C15 C16 C17 180.000 0.000 0
7PC CONST_2 CL2 C15 C14 O13 0.000 0.000 0
7PC CONST_3 C15 C14 C19 C22 0.000 0.000 0
7PC CONST_4 C14 C19 C22 C17 0.000 0.000 0
7PC CONST_5 C19 C22 C17 C16 0.000 0.000 0
7PC var_1 C22 C17 C29 N30 -90.055 20.000 2
7PC var_2 C17 C29 N30 H301 56.091 20.000 1
7PC CONST_6 C22 C17 C16 C15 0.000 0.000 0
7PC var_3 C15 C14 O13 C2 -174.737 20.000 1
7PC var_4 C14 O13 C2 C3 -94.342 20.000 1
7PC CONST_7 O13 C2 C1 C6 180.000 0.000 0
7PC CONST_8 O13 C2 C3 C4 180.000 0.000 0
7PC CONST_9 C2 C3 C4 C5 0.000 0.000 0
7PC CONST_10 C3 C4 C5 C7 180.000 0.000 0
7PC CONST_11 C4 C5 C6 C1 0.000 0.000 0
7PC CONST_12 C5 C6 C1 O22 180.000 0.000 0
7PC var_5 C6 C1 O22 HO22 -90.007 20.000 1
7PC CONST_13 C4 C5 C7 C27 0.000 0.000 0
7PC CONST_14 C5 C7 N23 C24 180.000 0.000 0
7PC CONST_15 C5 C7 C27 C26 180.000 0.000 0
7PC CONST_16 C7 C27 C26 C25 0.000 0.000 0
7PC CONST_17 C27 C26 C25 C24 0.000 0.000 0
7PC CONST_18 C26 C25 C24 N23 0.000 0.000 0
7PC CONST_19 C25 C24 N23 C7 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
7PC plan-1 C15 0.020
7PC plan-1 CL2 0.020
7PC plan-1 C16 0.020
7PC plan-1 C14 0.020
7PC plan-1 C19 0.020
7PC plan-1 C22 0.020
7PC plan-1 C17 0.020
7PC plan-1 H16 0.020
7PC plan-1 O13 0.020
7PC plan-1 H19 0.020
7PC plan-1 H22 0.020
7PC plan-1 C29 0.020
7PC plan-2 N30 0.020
7PC plan-2 C29 0.020
7PC plan-2 H301 0.020
7PC plan-2 H302 0.020
7PC plan-3 C2 0.020
7PC plan-3 O13 0.020
7PC plan-3 C1 0.020
7PC plan-3 C3 0.020
7PC plan-3 C6 0.020
7PC plan-3 C5 0.020
7PC plan-3 C4 0.020
7PC plan-3 O22 0.020
7PC plan-3 H6 0.020
7PC plan-3 C7 0.020
7PC plan-3 H4 0.020
7PC plan-3 H3 0.020
7PC plan-4 C7 0.020
7PC plan-4 C5 0.020
7PC plan-4 N23 0.020
7PC plan-4 C27 0.020
7PC plan-4 C24 0.020
7PC plan-4 C25 0.020
7PC plan-4 C26 0.020
7PC plan-4 H24 0.020
7PC plan-4 H25 0.020
7PC plan-4 H26 0.020
7PC plan-4 H27 0.020
# ------------------------------------------------------
|
