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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
KJ2 KJ2 '4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-P' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KJ2
#
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
KJ2 CL9 CL CL 0.000 0.000 0.000 0.000
KJ2 C2 C CR6 0.000 -1.563 -0.695 -0.297
KJ2 C6 C CR16 0.000 -2.468 -0.032 -1.098
KJ2 H6 H H 0.000 -2.205 0.921 -1.541
KJ2 C5 C CR6 0.000 -3.725 -0.590 -1.337
KJ2 C4 C CR6 0.000 -4.063 -1.819 -0.757
KJ2 O7 O OH1 0.000 -5.283 -2.368 -0.984
KJ2 H7 H H 0.000 -5.902 -2.069 -0.305
KJ2 C3 C CR16 0.000 -3.143 -2.478 0.042
KJ2 H3 H H 0.000 -3.398 -3.432 0.486
KJ2 C1 C CR6 0.000 -1.896 -1.916 0.274
KJ2 O8 O OH1 0.000 -0.999 -2.565 1.062
KJ2 H8 H H 0.000 -1.118 -2.286 1.980
KJ2 C10 C CR5 0.000 -4.699 0.116 -2.194
KJ2 N14 N NR15 0.000 -4.527 0.459 -3.501
KJ2 H14 H H 0.000 -3.682 0.269 -4.077
KJ2 N12 N NRD5 0.000 -5.687 1.112 -3.934
KJ2 C13 C CR15 0.000 -6.541 1.167 -2.946
KJ2 H13 H H 0.000 -7.526 1.614 -2.986
KJ2 C11 C CR5 0.000 -5.965 0.546 -1.823
KJ2 C15 C CR6 0.000 -6.592 0.388 -0.490
KJ2 C19 C CR16 0.000 -5.989 0.947 0.637
KJ2 H19 H H 0.000 -5.060 1.494 0.539
KJ2 C18 C CR16 0.000 -6.578 0.802 1.876
KJ2 H18 H H 0.000 -6.114 1.242 2.750
KJ2 C20 C CR6 0.000 -7.763 0.092 2.003
KJ2 C17 C CR16 0.000 -8.365 -0.466 0.884
KJ2 H17 H H 0.000 -9.292 -1.016 0.987
KJ2 C16 C CR16 0.000 -7.785 -0.320 -0.359
KJ2 H16 H H 0.000 -8.256 -0.755 -1.232
KJ2 O21 O O2 0.000 -8.337 -0.055 3.226
KJ2 C22 C CH2 0.000 -7.494 0.619 4.162
KJ2 H221 H H 0.000 -7.420 1.674 3.889
KJ2 H222 H H 0.000 -6.500 0.169 4.143
KJ2 C23 C CH2 0.000 -8.087 0.493 5.566
KJ2 H231 H H 0.000 -8.162 -0.562 5.835
KJ2 H232 H H 0.000 -9.082 0.944 5.581
KJ2 C24 C CH2 0.000 -7.183 1.213 6.569
KJ2 H241 H H 0.000 -7.108 2.269 6.297
KJ2 H242 H H 0.000 -6.189 0.763 6.551
KJ2 N25 N NH2 0.000 -7.752 1.093 7.917
KJ2 H252 H H 0.000 -8.619 0.588 8.063
KJ2 H251 H H 0.000 -7.282 1.513 8.710
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
KJ2 CL9 n/a C2 START
KJ2 C2 CL9 C6 .
KJ2 C6 C2 C5 .
KJ2 H6 C6 . .
KJ2 C5 C6 C10 .
KJ2 C4 C5 C3 .
KJ2 O7 C4 H7 .
KJ2 H7 O7 . .
KJ2 C3 C4 C1 .
KJ2 H3 C3 . .
KJ2 C1 C3 O8 .
KJ2 O8 C1 H8 .
KJ2 H8 O8 . .
KJ2 C10 C5 N14 .
KJ2 N14 C10 N12 .
KJ2 H14 N14 . .
KJ2 N12 N14 C13 .
KJ2 C13 N12 C11 .
KJ2 H13 C13 . .
KJ2 C11 C13 C15 .
KJ2 C15 C11 C19 .
KJ2 C19 C15 C18 .
KJ2 H19 C19 . .
KJ2 C18 C19 C20 .
KJ2 H18 C18 . .
KJ2 C20 C18 O21 .
KJ2 C17 C20 C16 .
KJ2 H17 C17 . .
KJ2 C16 C17 H16 .
KJ2 H16 C16 . .
KJ2 O21 C20 C22 .
KJ2 C22 O21 C23 .
KJ2 H221 C22 . .
KJ2 H222 C22 . .
KJ2 C23 C22 C24 .
KJ2 H231 C23 . .
KJ2 H232 C23 . .
KJ2 C24 C23 N25 .
KJ2 H241 C24 . .
KJ2 H242 C24 . .
KJ2 N25 C24 H251 .
KJ2 H252 N25 . .
KJ2 H251 N25 . END
KJ2 C1 C2 . ADD
KJ2 C10 C11 . ADD
KJ2 C15 C16 . 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
KJ2 C1 C2 double 1.487 0.020
KJ2 C1 C3 single 1.390 0.020
KJ2 O8 C1 single 1.362 0.020
KJ2 C6 C2 single 1.390 0.020
KJ2 C2 CL9 single 1.795 0.020
KJ2 C3 C4 double 1.390 0.020
KJ2 H3 C3 single 1.083 0.020
KJ2 C4 C5 single 1.487 0.020
KJ2 O7 C4 single 1.362 0.020
KJ2 C5 C6 double 1.390 0.020
KJ2 C10 C5 single 1.490 0.020
KJ2 H6 C6 single 1.083 0.020
KJ2 H7 O7 single 0.967 0.020
KJ2 H8 O8 single 0.967 0.020
KJ2 C10 C11 double 1.490 0.020
KJ2 N14 C10 single 1.340 0.020
KJ2 C11 C13 single 1.387 0.020
KJ2 C15 C11 single 1.490 0.020
KJ2 C13 N12 double 1.350 0.020
KJ2 N12 N14 single 1.402 0.020
KJ2 H13 C13 single 1.083 0.020
KJ2 H14 N14 single 1.040 0.020
KJ2 C15 C16 double 1.390 0.020
KJ2 C19 C15 single 1.390 0.020
KJ2 C16 C17 single 1.390 0.020
KJ2 H16 C16 single 1.083 0.020
KJ2 C17 C20 double 1.390 0.020
KJ2 H17 C17 single 1.083 0.020
KJ2 C18 C19 double 1.390 0.020
KJ2 C20 C18 single 1.390 0.020
KJ2 H18 C18 single 1.083 0.020
KJ2 H19 C19 single 1.083 0.020
KJ2 O21 C20 single 1.370 0.020
KJ2 C22 O21 single 1.426 0.020
KJ2 C23 C22 single 1.524 0.020
KJ2 H221 C22 single 1.092 0.020
KJ2 H222 C22 single 1.092 0.020
KJ2 C24 C23 single 1.524 0.020
KJ2 H231 C23 single 1.092 0.020
KJ2 H232 C23 single 1.092 0.020
KJ2 N25 C24 single 1.450 0.020
KJ2 H241 C24 single 1.092 0.020
KJ2 H242 C24 single 1.092 0.020
KJ2 H251 N25 single 1.010 0.020
KJ2 H252 N25 single 1.010 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
KJ2 CL9 C2 C6 120.000 3.000
KJ2 CL9 C2 C1 120.000 3.000
KJ2 C6 C2 C1 120.000 3.000
KJ2 C2 C6 H6 120.000 3.000
KJ2 C2 C6 C5 120.000 3.000
KJ2 H6 C6 C5 120.000 3.000
KJ2 C6 C5 C4 120.000 3.000
KJ2 C6 C5 C10 120.000 3.000
KJ2 C4 C5 C10 120.000 3.000
KJ2 C5 C4 O7 120.000 3.000
KJ2 C5 C4 C3 120.000 3.000
KJ2 O7 C4 C3 120.000 3.000
KJ2 C4 O7 H7 109.470 3.000
KJ2 C4 C3 H3 120.000 3.000
KJ2 C4 C3 C1 120.000 3.000
KJ2 H3 C3 C1 120.000 3.000
KJ2 C3 C1 O8 120.000 3.000
KJ2 C3 C1 C2 120.000 3.000
KJ2 O8 C1 C2 120.000 3.000
KJ2 C1 O8 H8 109.470 3.000
KJ2 C5 C10 N14 108.000 3.000
KJ2 C5 C10 C11 126.000 3.000
KJ2 N14 C10 C11 108.000 3.000
KJ2 C10 N14 H14 126.000 3.000
KJ2 C10 N14 N12 108.000 3.000
KJ2 H14 N14 N12 108.000 3.000
KJ2 N14 N12 C13 108.000 3.000
KJ2 N12 C13 H13 126.000 3.000
KJ2 N12 C13 C11 108.000 3.000
KJ2 H13 C13 C11 126.000 3.000
KJ2 C13 C11 C15 126.000 3.000
KJ2 C13 C11 C10 108.000 3.000
KJ2 C15 C11 C10 126.000 3.000
KJ2 C11 C15 C19 120.000 3.000
KJ2 C11 C15 C16 120.000 3.000
KJ2 C19 C15 C16 120.000 3.000
KJ2 C15 C19 H19 120.000 3.000
KJ2 C15 C19 C18 120.000 3.000
KJ2 H19 C19 C18 120.000 3.000
KJ2 C19 C18 H18 120.000 3.000
KJ2 C19 C18 C20 120.000 3.000
KJ2 H18 C18 C20 120.000 3.000
KJ2 C18 C20 C17 120.000 3.000
KJ2 C18 C20 O21 120.000 3.000
KJ2 C17 C20 O21 120.000 3.000
KJ2 C20 C17 H17 120.000 3.000
KJ2 C20 C17 C16 120.000 3.000
KJ2 H17 C17 C16 120.000 3.000
KJ2 C17 C16 H16 120.000 3.000
KJ2 C17 C16 C15 120.000 3.000
KJ2 H16 C16 C15 120.000 3.000
KJ2 C20 O21 C22 120.000 3.000
KJ2 O21 C22 H221 109.470 3.000
KJ2 O21 C22 H222 109.470 3.000
KJ2 O21 C22 C23 109.470 3.000
KJ2 H221 C22 H222 107.900 3.000
KJ2 H221 C22 C23 109.470 3.000
KJ2 H222 C22 C23 109.470 3.000
KJ2 C22 C23 H231 109.470 3.000
KJ2 C22 C23 H232 109.470 3.000
KJ2 C22 C23 C24 111.000 3.000
KJ2 H231 C23 H232 107.900 3.000
KJ2 H231 C23 C24 109.470 3.000
KJ2 H232 C23 C24 109.470 3.000
KJ2 C23 C24 H241 109.470 3.000
KJ2 C23 C24 H242 109.470 3.000
KJ2 C23 C24 N25 109.470 3.000
KJ2 H241 C24 H242 107.900 3.000
KJ2 H241 C24 N25 109.470 3.000
KJ2 H242 C24 N25 109.470 3.000
KJ2 C24 N25 H252 120.000 3.000
KJ2 C24 N25 H251 120.000 3.000
KJ2 H252 N25 H251 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
KJ2 CONST_1 CL9 C2 C6 C5 180.000 0.000 0
KJ2 CONST_2 C2 C6 C5 C10 180.000 0.000 0
KJ2 CONST_3 C6 C5 C4 C3 0.000 0.000 0
KJ2 var_1 C5 C4 O7 H7 -90.450 20.000 1
KJ2 CONST_4 C5 C4 C3 C1 0.000 0.000 0
KJ2 CONST_5 C4 C3 C1 O8 180.000 0.000 0
KJ2 CONST_6 C3 C1 C2 CL9 180.000 0.000 0
KJ2 var_2 C3 C1 O8 H8 -89.964 20.000 1
KJ2 var_3 C6 C5 C10 N14 59.971 20.000 1
KJ2 CONST_7 C5 C10 C11 C13 180.000 0.000 0
KJ2 CONST_8 C5 C10 N14 N12 180.000 0.000 0
KJ2 CONST_9 C10 N14 N12 C13 0.000 0.000 0
KJ2 CONST_10 N14 N12 C13 C11 0.000 0.000 0
KJ2 CONST_11 N12 C13 C11 C15 180.000 0.000 0
KJ2 var_4 C13 C11 C15 C19 -119.984 20.000 1
KJ2 CONST_12 C11 C15 C16 C17 180.000 0.000 0
KJ2 CONST_13 C11 C15 C19 C18 180.000 0.000 0
KJ2 CONST_14 C15 C19 C18 C20 0.000 0.000 0
KJ2 CONST_15 C19 C18 C20 O21 180.000 0.000 0
KJ2 CONST_16 C18 C20 C17 C16 0.000 0.000 0
KJ2 CONST_17 C20 C17 C16 C15 0.000 0.000 0
KJ2 var_5 C18 C20 O21 C22 -0.218 20.000 1
KJ2 var_6 C20 O21 C22 C23 179.963 20.000 1
KJ2 var_7 O21 C22 C23 C24 179.940 20.000 3
KJ2 var_8 C22 C23 C24 N25 -179.998 20.000 3
KJ2 var_9 C23 C24 N25 H251 -179.967 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
KJ2 plan-1 C1 0.020
KJ2 plan-1 C2 0.020
KJ2 plan-1 C3 0.020
KJ2 plan-1 O8 0.020
KJ2 plan-1 C4 0.020
KJ2 plan-1 C5 0.020
KJ2 plan-1 C6 0.020
KJ2 plan-1 CL9 0.020
KJ2 plan-1 H3 0.020
KJ2 plan-1 O7 0.020
KJ2 plan-1 C10 0.020
KJ2 plan-1 H6 0.020
KJ2 plan-2 C10 0.020
KJ2 plan-2 C5 0.020
KJ2 plan-2 C11 0.020
KJ2 plan-2 N14 0.020
KJ2 plan-2 N12 0.020
KJ2 plan-2 C13 0.020
KJ2 plan-2 C15 0.020
KJ2 plan-2 H13 0.020
KJ2 plan-2 H14 0.020
KJ2 plan-3 C15 0.020
KJ2 plan-3 C11 0.020
KJ2 plan-3 C16 0.020
KJ2 plan-3 C19 0.020
KJ2 plan-3 C17 0.020
KJ2 plan-3 C18 0.020
KJ2 plan-3 C20 0.020
KJ2 plan-3 H16 0.020
KJ2 plan-3 H17 0.020
KJ2 plan-3 H18 0.020
KJ2 plan-3 H19 0.020
KJ2 plan-3 O21 0.020
KJ2 plan-4 N25 0.020
KJ2 plan-4 C24 0.020
KJ2 plan-4 H251 0.020
KJ2 plan-4 H252 0.020
# ------------------------------------------------------
|
