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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
IXM IXM '(Z)-1H,1'H-[2,3']BIINDOLYLIDENE-3,2'' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IXM
#
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
IXM O23 O O 0.000 0.000 0.000 0.000
IXM C15 C CR5 0.000 -0.604 1.044 -0.169
IXM N16 N NR15 0.000 -0.051 2.256 -0.345
IXM H16 H H 0.000 0.973 2.438 -0.357
IXM C17 C CR56 0.000 -1.022 3.235 -0.510
IXM C19 C CR16 0.000 -0.929 4.607 -0.719
IXM H19 H H 0.000 0.043 5.080 -0.776
IXM C20 C CR16 0.000 -2.074 5.366 -0.853
IXM H20 H H 0.000 -1.993 6.434 -1.015
IXM C21 C CR16 0.000 -3.325 4.777 -0.782
IXM H21 H H 0.000 -4.215 5.384 -0.888
IXM C22 C CR16 0.000 -3.439 3.417 -0.576
IXM H22 H H 0.000 -4.417 2.957 -0.515
IXM C18 C CR56 0.000 -2.291 2.640 -0.446
IXM C14 C CR5 0.000 -2.063 1.198 -0.215
IXM C13 C CR5 0.000 -3.022 0.204 -0.079
IXM C2 C CR5 0.000 -4.475 0.408 0.108
IXM N24 N N 0.000 -5.114 1.545 0.178
IXM O39 O OH1 0.000 -6.518 1.557 0.360
IXM H39 H H 0.000 -6.837 2.472 0.392
IXM N4 N NR15 0.000 -2.796 -1.147 -0.093
IXM HN4 H H 0.000 -1.860 -1.586 -0.209
IXM C3 C CR56 0.000 -3.981 -1.852 0.069
IXM C5 C CR16 0.000 -4.237 -3.220 0.119
IXM HC5 H H 0.000 -3.422 -3.927 0.023
IXM C7 C CR16 0.000 -5.527 -3.677 0.291
IXM HC7 H H 0.000 -5.718 -4.742 0.328
IXM C9 C CR16 0.000 -6.579 -2.786 0.418
IXM HC9 H H 0.000 -7.588 -3.157 0.553
IXM C11 C CR16 0.000 -6.345 -1.427 0.372
IXM H11 H H 0.000 -7.169 -0.730 0.467
IXM C1 C CR56 0.000 -5.047 -0.955 0.204
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
IXM O23 n/a C15 START
IXM C15 O23 N16 .
IXM N16 C15 C17 .
IXM H16 N16 . .
IXM C17 N16 C19 .
IXM C19 C17 C20 .
IXM H19 C19 . .
IXM C20 C19 C21 .
IXM H20 C20 . .
IXM C21 C20 C22 .
IXM H21 C21 . .
IXM C22 C21 C18 .
IXM H22 C22 . .
IXM C18 C22 C14 .
IXM C14 C18 C13 .
IXM C13 C14 N4 .
IXM C2 C13 N24 .
IXM N24 C2 O39 .
IXM O39 N24 H39 .
IXM H39 O39 . .
IXM N4 C13 C3 .
IXM HN4 N4 . .
IXM C3 N4 C5 .
IXM C5 C3 C7 .
IXM HC5 C5 . .
IXM C7 C5 C9 .
IXM HC7 C7 . .
IXM C9 C7 C11 .
IXM HC9 C9 . .
IXM C11 C9 C1 .
IXM H11 C11 . .
IXM C1 C11 . END
IXM C1 C2 . ADD
IXM C1 C3 . ADD
IXM C14 C15 . ADD
IXM C17 C18 . 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
IXM C1 C2 single 1.490 0.020
IXM C1 C3 double 1.490 0.020
IXM C1 C11 single 1.390 0.020
IXM C2 C13 single 1.490 0.020
IXM N24 C2 double 1.365 0.020
IXM C3 N4 single 1.340 0.020
IXM C5 C3 single 1.390 0.020
IXM N4 C13 single 1.340 0.020
IXM HN4 N4 single 1.040 0.020
IXM C7 C5 double 1.390 0.020
IXM HC5 C5 single 1.083 0.020
IXM C9 C7 single 1.390 0.020
IXM HC7 C7 single 1.083 0.020
IXM C11 C9 double 1.390 0.020
IXM HC9 C9 single 1.083 0.020
IXM H11 C11 single 1.083 0.020
IXM C13 C14 double 1.490 0.020
IXM C14 C15 single 1.490 0.020
IXM C14 C18 single 1.490 0.020
IXM N16 C15 single 1.340 0.020
IXM C15 O23 double 1.285 0.020
IXM C17 N16 single 1.340 0.020
IXM H16 N16 single 1.040 0.020
IXM C17 C18 double 1.490 0.020
IXM C19 C17 single 1.390 0.020
IXM C18 C22 single 1.390 0.020
IXM C20 C19 double 1.390 0.020
IXM H19 C19 single 1.083 0.020
IXM C21 C20 single 1.390 0.020
IXM H20 C20 single 1.083 0.020
IXM C22 C21 double 1.390 0.020
IXM H21 C21 single 1.083 0.020
IXM H22 C22 single 1.083 0.020
IXM O39 N24 single 1.392 0.020
IXM H39 O39 single 0.967 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
IXM O23 C15 N16 108.000 3.000
IXM O23 C15 C14 108.000 3.000
IXM N16 C15 C14 108.000 3.000
IXM C15 N16 H16 126.000 3.000
IXM C15 N16 C17 108.000 3.000
IXM H16 N16 C17 126.000 3.000
IXM N16 C17 C19 132.000 3.000
IXM N16 C17 C18 108.000 3.000
IXM C19 C17 C18 120.000 3.000
IXM C17 C19 H19 120.000 3.000
IXM C17 C19 C20 120.000 3.000
IXM H19 C19 C20 120.000 3.000
IXM C19 C20 H20 120.000 3.000
IXM C19 C20 C21 120.000 3.000
IXM H20 C20 C21 120.000 3.000
IXM C20 C21 H21 120.000 3.000
IXM C20 C21 C22 120.000 3.000
IXM H21 C21 C22 120.000 3.000
IXM C21 C22 H22 120.000 3.000
IXM C21 C22 C18 120.000 3.000
IXM H22 C22 C18 120.000 3.000
IXM C22 C18 C14 126.000 3.000
IXM C22 C18 C17 120.000 3.000
IXM C14 C18 C17 108.000 3.000
IXM C18 C14 C13 108.000 3.000
IXM C18 C14 C15 108.000 3.000
IXM C13 C14 C15 108.000 3.000
IXM C14 C13 C2 108.000 3.000
IXM C14 C13 N4 108.000 3.000
IXM C2 C13 N4 108.000 3.000
IXM C13 C2 N24 108.000 3.000
IXM C13 C2 C1 108.000 3.000
IXM N24 C2 C1 108.000 3.000
IXM C2 N24 O39 120.000 3.000
IXM N24 O39 H39 109.470 3.000
IXM C13 N4 HN4 126.000 3.000
IXM C13 N4 C3 108.000 3.000
IXM HN4 N4 C3 126.000 3.000
IXM N4 C3 C5 132.000 3.000
IXM N4 C3 C1 108.000 3.000
IXM C5 C3 C1 120.000 3.000
IXM C3 C5 HC5 120.000 3.000
IXM C3 C5 C7 120.000 3.000
IXM HC5 C5 C7 120.000 3.000
IXM C5 C7 HC7 120.000 3.000
IXM C5 C7 C9 120.000 3.000
IXM HC7 C7 C9 120.000 3.000
IXM C7 C9 HC9 120.000 3.000
IXM C7 C9 C11 120.000 3.000
IXM HC9 C9 C11 120.000 3.000
IXM C9 C11 H11 120.000 3.000
IXM C9 C11 C1 120.000 3.000
IXM H11 C11 C1 120.000 3.000
IXM C11 C1 C2 126.000 3.000
IXM C11 C1 C3 120.000 3.000
IXM C2 C1 C3 108.000 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
IXM CONST_1 O23 C15 N16 C17 180.000 0.000 0
IXM CONST_2 C15 N16 C17 C19 180.000 0.000 0
IXM CONST_3 N16 C17 C18 C22 180.000 0.000 0
IXM CONST_4 N16 C17 C19 C20 180.000 0.000 0
IXM CONST_5 C17 C19 C20 C21 0.000 0.000 0
IXM CONST_6 C19 C20 C21 C22 0.000 0.000 0
IXM CONST_7 C20 C21 C22 C18 0.000 0.000 0
IXM CONST_8 C21 C22 C18 C14 180.000 0.000 0
IXM CONST_9 C22 C18 C14 C13 0.000 0.000 0
IXM CONST_10 C18 C14 C15 O23 180.000 0.000 0
IXM CONST_11 C18 C14 C13 N4 180.000 0.000 0
IXM CONST_12 C14 C13 C2 N24 0.000 0.000 0
IXM CONST_13 C13 C2 N24 O39 179.996 0.000 0
IXM var_1 C2 N24 O39 H39 179.975 20.000 1
IXM CONST_14 C14 C13 N4 C3 180.000 0.000 0
IXM CONST_15 C13 N4 C3 C5 180.000 0.000 0
IXM CONST_16 N4 C3 C5 C7 180.000 0.000 0
IXM CONST_17 C3 C5 C7 C9 0.000 0.000 0
IXM CONST_18 C5 C7 C9 C11 0.000 0.000 0
IXM CONST_19 C7 C9 C11 C1 0.000 0.000 0
IXM CONST_20 C9 C11 C1 C2 180.000 0.000 0
IXM CONST_21 C11 C1 C2 C13 180.000 0.000 0
IXM CONST_22 C11 C1 C3 N4 180.000 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
IXM plan-1 C1 0.020
IXM plan-1 C2 0.020
IXM plan-1 C3 0.020
IXM plan-1 C11 0.020
IXM plan-1 C5 0.020
IXM plan-1 C7 0.020
IXM plan-1 C9 0.020
IXM plan-1 C13 0.020
IXM plan-1 N24 0.020
IXM plan-1 N4 0.020
IXM plan-1 HN4 0.020
IXM plan-1 HC5 0.020
IXM plan-1 HC7 0.020
IXM plan-1 HC9 0.020
IXM plan-1 H11 0.020
IXM plan-1 C14 0.020
IXM plan-1 C15 0.020
IXM plan-1 C18 0.020
IXM plan-1 N16 0.020
IXM plan-1 O23 0.020
IXM plan-1 C17 0.020
IXM plan-1 H16 0.020
IXM plan-1 C19 0.020
IXM plan-1 C20 0.020
IXM plan-1 C21 0.020
IXM plan-1 C22 0.020
IXM plan-1 H19 0.020
IXM plan-1 H20 0.020
IXM plan-1 H21 0.020
IXM plan-1 H22 0.020
IXM plan-1 O39 0.020
# ------------------------------------------------------
|
