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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
LID LID '8-(2-CHLOROPHENYLAMINO)-2-(2,6-DIFLU' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LID
#
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
LID CL26 CL CL 0.000 0.000 0.000 0.000
LID C25 C CR6 0.000 -1.012 1.337 0.445
LID C24 C CR16 0.000 -0.452 2.574 0.701
LID H24 H H 0.000 0.619 2.710 0.623
LID C23 C CR16 0.000 -1.259 3.640 1.056
LID H23 H H 0.000 -0.817 4.607 1.263
LID C22 C CR16 0.000 -2.629 3.474 1.148
LID H22 H H 0.000 -3.258 4.310 1.426
LID C21 C CR16 0.000 -3.196 2.242 0.887
LID H21 H H 0.000 -4.268 2.113 0.959
LID C13 C CR6 0.000 -2.389 1.168 0.531
LID N12 N NH1 0.000 -2.961 -0.081 0.267
LID H12 H H 0.000 -2.375 -0.900 0.200
LID C8 C CR5 0.000 -4.326 -0.193 0.098
LID N9 N NRD5 0.000 -5.187 0.781 0.259
LID C2 C CR56 0.000 -6.441 0.321 0.012
LID C1 C CR16 0.000 -7.713 0.893 0.028
LID H1 H H 0.000 -7.846 1.937 0.284
LID N6 N NRD6 0.000 -8.755 0.135 -0.274
LID C3 C CR56 0.000 -6.324 -1.041 -0.332
LID N7 N NR5 0.000 -4.983 -1.338 -0.265
LID C10 C CH2 0.000 -4.368 -2.640 -0.536
LID H101 H H 0.000 -3.360 -2.491 -0.929
LID H102 H H 0.000 -4.968 -3.178 -1.273
LID C11 C CH3 0.000 -4.298 -3.451 0.759
LID H113 H H 0.000 -3.854 -4.395 0.566
LID H112 H H 0.000 -3.715 -2.930 1.475
LID H111 H H 0.000 -5.276 -3.597 1.142
LID N4 N NRD6 0.000 -7.419 -1.730 -0.617
LID C5 C CR6 0.000 -8.606 -1.144 -0.589
LID N14 N NH1 0.000 -9.732 -1.894 -0.898
LID H14 H H 0.000 -9.631 -2.842 -1.234
LID C15 C CR6 0.000 -11.008 -1.337 -0.744
LID C16 C CR6 0.000 -11.979 -2.012 -0.015
LID F28 F F 0.000 -11.693 -3.204 0.553
LID C20 C CR6 0.000 -11.308 -0.111 -1.326
LID F27 F F 0.000 -10.369 0.546 -2.041
LID C19 C CR16 0.000 -12.569 0.436 -1.172
LID H19 H H 0.000 -12.804 1.391 -1.625
LID C18 C CR16 0.000 -13.531 -0.236 -0.440
LID H18 H H 0.000 -14.518 0.195 -0.320
LID C17 C CR16 0.000 -13.237 -1.457 0.140
LID H17 H H 0.000 -13.992 -1.978 0.716
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
LID CL26 n/a C25 START
LID C25 CL26 C13 .
LID C24 C25 C23 .
LID H24 C24 . .
LID C23 C24 C22 .
LID H23 C23 . .
LID C22 C23 C21 .
LID H22 C22 . .
LID C21 C22 H21 .
LID H21 C21 . .
LID C13 C25 N12 .
LID N12 C13 C8 .
LID H12 N12 . .
LID C8 N12 N9 .
LID N9 C8 C2 .
LID C2 N9 C3 .
LID C1 C2 N6 .
LID H1 C1 . .
LID N6 C1 . .
LID C3 C2 N4 .
LID N7 C3 C10 .
LID C10 N7 C11 .
LID H101 C10 . .
LID H102 C10 . .
LID C11 C10 H111 .
LID H113 C11 . .
LID H112 C11 . .
LID H111 C11 . .
LID N4 C3 C5 .
LID C5 N4 N14 .
LID N14 C5 C15 .
LID H14 N14 . .
LID C15 N14 C20 .
LID C16 C15 F28 .
LID F28 C16 . .
LID C20 C15 C19 .
LID F27 C20 . .
LID C19 C20 C18 .
LID H19 C19 . .
LID C18 C19 C17 .
LID H18 C18 . .
LID C17 C18 H17 .
LID H17 C17 . END
LID C5 N6 . ADD
LID C8 N7 . ADD
LID C13 C21 . ADD
LID C17 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
LID N14 C5 single 1.350 0.020
LID C5 N6 single 1.350 0.020
LID C5 N4 double 1.350 0.020
LID C8 N12 single 1.350 0.020
LID C8 N7 single 1.337 0.020
LID N9 C8 double 1.350 0.020
LID C10 N7 single 1.462 0.020
LID C11 C10 single 1.513 0.020
LID H101 C10 single 1.092 0.020
LID H102 C10 single 1.092 0.020
LID N12 C13 single 1.350 0.020
LID H12 N12 single 1.010 0.020
LID C13 C21 double 1.390 0.020
LID C13 C25 single 1.487 0.020
LID C20 C15 double 1.487 0.020
LID C16 C15 single 1.487 0.020
LID C15 N14 single 1.350 0.020
LID C17 C16 double 1.390 0.020
LID C17 C18 single 1.390 0.020
LID H17 C17 single 1.083 0.020
LID C19 C20 single 1.390 0.020
LID F27 C20 single 1.345 0.020
LID C21 C22 single 1.390 0.020
LID H21 C21 single 1.083 0.020
LID C22 C23 double 1.390 0.020
LID H22 C22 single 1.083 0.020
LID C23 C24 single 1.390 0.020
LID C24 C25 double 1.390 0.020
LID H24 C24 single 1.083 0.020
LID F28 C16 single 1.345 0.020
LID C18 C19 double 1.390 0.020
LID H18 C18 single 1.083 0.020
LID H19 C19 single 1.083 0.020
LID H14 N14 single 1.010 0.020
LID N6 C1 double 1.337 0.020
LID N4 C3 single 1.355 0.020
LID N7 C3 single 1.337 0.020
LID C3 C2 double 1.490 0.020
LID H111 C11 single 1.059 0.020
LID H112 C11 single 1.059 0.020
LID H113 C11 single 1.059 0.020
LID C1 C2 single 1.390 0.020
LID C2 N9 single 1.350 0.020
LID H1 C1 single 1.083 0.020
LID H23 C23 single 1.083 0.020
LID C25 CL26 single 1.795 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
LID CL26 C25 C24 120.000 3.000
LID CL26 C25 C13 120.000 3.000
LID C24 C25 C13 120.000 3.000
LID C25 C24 H24 120.000 3.000
LID C25 C24 C23 120.000 3.000
LID H24 C24 C23 120.000 3.000
LID C24 C23 H23 120.000 3.000
LID C24 C23 C22 120.000 3.000
LID H23 C23 C22 120.000 3.000
LID C23 C22 H22 120.000 3.000
LID C23 C22 C21 120.000 3.000
LID H22 C22 C21 120.000 3.000
LID C22 C21 H21 120.000 3.000
LID C22 C21 C13 120.000 3.000
LID H21 C21 C13 120.000 3.000
LID C25 C13 N12 120.000 3.000
LID C25 C13 C21 120.000 3.000
LID N12 C13 C21 120.000 3.000
LID C13 N12 H12 120.000 3.000
LID C13 N12 C8 120.000 3.000
LID H12 N12 C8 120.000 3.000
LID N12 C8 N9 108.000 3.000
LID N12 C8 N7 108.000 3.000
LID N9 C8 N7 108.000 3.000
LID C8 N9 C2 108.000 3.000
LID N9 C2 C1 132.000 3.000
LID N9 C2 C3 108.000 3.000
LID C1 C2 C3 120.000 3.000
LID C2 C1 H1 120.000 3.000
LID C2 C1 N6 120.000 3.000
LID H1 C1 N6 120.000 3.000
LID C1 N6 C5 120.000 3.000
LID C2 C3 N7 108.000 3.000
LID C2 C3 N4 120.000 3.000
LID N7 C3 N4 132.000 3.000
LID C3 N7 C10 126.000 3.000
LID C3 N7 C8 108.000 3.000
LID C10 N7 C8 126.000 3.000
LID N7 C10 H101 109.500 3.000
LID N7 C10 H102 109.500 3.000
LID N7 C10 C11 109.500 3.000
LID H101 C10 H102 107.900 3.000
LID H101 C10 C11 109.470 3.000
LID H102 C10 C11 109.470 3.000
LID C10 C11 H113 109.470 3.000
LID C10 C11 H112 109.470 3.000
LID C10 C11 H111 109.470 3.000
LID H113 C11 H112 109.470 3.000
LID H113 C11 H111 109.470 3.000
LID H112 C11 H111 109.470 3.000
LID C3 N4 C5 120.000 3.000
LID N4 C5 N14 120.000 3.000
LID N4 C5 N6 120.000 3.000
LID N14 C5 N6 120.000 3.000
LID C5 N14 H14 120.000 3.000
LID C5 N14 C15 120.000 3.000
LID H14 N14 C15 120.000 3.000
LID N14 C15 C16 120.000 3.000
LID N14 C15 C20 120.000 3.000
LID C16 C15 C20 120.000 3.000
LID C15 C16 F28 120.000 3.000
LID C15 C16 C17 120.000 3.000
LID F28 C16 C17 120.000 3.000
LID C15 C20 F27 120.000 3.000
LID C15 C20 C19 120.000 3.000
LID F27 C20 C19 120.000 3.000
LID C20 C19 H19 120.000 3.000
LID C20 C19 C18 120.000 3.000
LID H19 C19 C18 120.000 3.000
LID C19 C18 H18 120.000 3.000
LID C19 C18 C17 120.000 3.000
LID H18 C18 C17 120.000 3.000
LID C18 C17 H17 120.000 3.000
LID C18 C17 C16 120.000 3.000
LID H17 C17 C16 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
LID CONST_1 CL26 C25 C24 C23 180.000 0.000 0
LID CONST_2 C25 C24 C23 C22 0.000 0.000 0
LID CONST_3 C24 C23 C22 C21 0.000 0.000 0
LID CONST_4 C23 C22 C21 C13 0.000 0.000 0
LID CONST_5 CL26 C25 C13 N12 0.000 0.000 0
LID CONST_6 C25 C13 C21 C22 0.000 0.000 0
LID var_1 C25 C13 N12 C8 -167.441 20.000 1
LID var_2 C13 N12 C8 N9 -5.272 20.000 1
LID CONST_7 N12 C8 N7 C3 180.000 0.000 0
LID CONST_8 N12 C8 N9 C2 180.000 0.000 0
LID CONST_9 C8 N9 C2 C3 0.000 0.000 0
LID CONST_10 N9 C2 C1 N6 180.000 0.000 0
LID CONST_11 C2 C1 N6 C5 0.000 0.000 0
LID CONST_12 N9 C2 C3 N4 180.000 0.000 0
LID CONST_13 C2 C3 N7 C10 180.000 0.000 0
LID var_3 C3 N7 C10 C11 -90.242 20.000 1
LID var_4 N7 C10 C11 H111 59.971 20.000 3
LID CONST_14 C2 C3 N4 C5 0.000 0.000 0
LID CONST_15 C3 N4 C5 N14 180.000 0.000 0
LID CONST_16 N4 C5 N6 C1 0.000 0.000 0
LID var_5 N4 C5 N14 C15 173.522 20.000 1
LID var_6 C5 N14 C15 C20 52.243 20.000 1
LID CONST_17 N14 C15 C16 F28 0.000 0.000 0
LID CONST_18 N14 C15 C20 C19 180.000 0.000 0
LID CONST_19 C15 C20 C19 C18 0.000 0.000 0
LID CONST_20 C20 C19 C18 C17 0.000 0.000 0
LID CONST_21 C19 C18 C17 C16 0.000 0.000 0
LID CONST_22 C18 C17 C16 C15 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
LID plan-1 C5 0.020
LID plan-1 N14 0.020
LID plan-1 N6 0.020
LID plan-1 N4 0.020
LID plan-1 C1 0.020
LID plan-1 C3 0.020
LID plan-1 N7 0.020
LID plan-1 C2 0.020
LID plan-1 C8 0.020
LID plan-1 C10 0.020
LID plan-1 N9 0.020
LID plan-1 H1 0.020
LID plan-1 N12 0.020
LID plan-1 H14 0.020
LID plan-1 H12 0.020
LID plan-2 N12 0.020
LID plan-2 C8 0.020
LID plan-2 C13 0.020
LID plan-2 H12 0.020
LID plan-3 C13 0.020
LID plan-3 N12 0.020
LID plan-3 C21 0.020
LID plan-3 C25 0.020
LID plan-3 C22 0.020
LID plan-3 C24 0.020
LID plan-3 C23 0.020
LID plan-3 H21 0.020
LID plan-3 H22 0.020
LID plan-3 H24 0.020
LID plan-3 H23 0.020
LID plan-3 CL26 0.020
LID plan-3 H12 0.020
LID plan-4 C15 0.020
LID plan-4 C20 0.020
LID plan-4 C16 0.020
LID plan-4 N14 0.020
LID plan-4 C17 0.020
LID plan-4 C18 0.020
LID plan-4 C19 0.020
LID plan-4 H17 0.020
LID plan-4 F27 0.020
LID plan-4 F28 0.020
LID plan-4 H18 0.020
LID plan-4 H19 0.020
LID plan-4 H14 0.020
LID plan-5 N14 0.020
LID plan-5 C5 0.020
LID plan-5 C15 0.020
LID plan-5 H14 0.020
# ------------------------------------------------------
|
