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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
MI2 MI2 '2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBO' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MI2
#
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
MI2 N18 N N 0.000 0.000 0.000 0.000
MI2 HN18 H H 0.000 0.000 0.000 0.000
MI2 C17 C C 0.000 0.000 0.000 0.000
MI2 N19 N NH2 0.000 0.000 0.000 0.000
MI2 H192 H H 0.000 0.000 0.000 0.000
MI2 H191 H H 0.000 0.000 0.000 0.000
MI2 C15 C CR6 0.000 0.000 0.000 0.000
MI2 C14 C CR16 0.000 0.000 0.000 0.000
MI2 H14 H H 0.000 0.000 0.000 0.000
MI2 C13 C CR16 0.000 0.000 0.000 0.000
MI2 H13 H H 0.000 0.000 0.000 0.000
MI2 C2 C CR56 0.000 0.000 0.000 0.000
MI2 C16 C CR16 0.000 0.000 0.000 0.000
MI2 H16 H H 0.000 0.000 0.000 0.000
MI2 C1 C CR56 0.000 0.000 0.000 0.000
MI2 C5 C CR15 0.000 0.000 0.000 0.000
MI2 H5 H H 0.000 0.000 0.000 0.000
MI2 C4 C CR5 0.000 0.000 0.000 0.000
MI2 N3 N NR15 0.000 0.000 0.000 0.000
MI2 HN3 H H 0.000 0.000 0.000 0.000
MI2 C6 C CR6 0.000 0.000 0.000 0.000
MI2 C11 C CR6 0.000 0.000 0.000 0.000
MI2 C12 C CH3 0.000 0.000 0.000 0.000
MI2 H123 H H 0.000 0.000 0.000 0.000
MI2 H122 H H 0.000 0.000 0.000 0.000
MI2 H121 H H 0.000 0.000 0.000 0.000
MI2 C10 C CR16 0.000 0.000 0.000 0.000
MI2 H10 H H 0.000 0.000 0.000 0.000
MI2 C9 C CR16 0.000 0.000 0.000 0.000
MI2 H9 H H 0.000 0.000 0.000 0.000
MI2 C8 C CR16 0.000 0.000 0.000 0.000
MI2 H8 H H 0.000 0.000 0.000 0.000
MI2 C7 C CR16 0.000 0.000 0.000 0.000
MI2 H7 H H 0.000 0.000 0.000 0.000
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
MI2 N18 n/a C17 START
MI2 HN18 N18 . .
MI2 C17 N18 C15 .
MI2 N19 C17 H191 .
MI2 H192 N19 . .
MI2 H191 N19 . .
MI2 C15 C17 C16 .
MI2 C14 C15 C13 .
MI2 H14 C14 . .
MI2 C13 C14 C2 .
MI2 H13 C13 . .
MI2 C2 C13 . .
MI2 C16 C15 C1 .
MI2 H16 C16 . .
MI2 C1 C16 C5 .
MI2 C5 C1 C4 .
MI2 H5 C5 . .
MI2 C4 C5 C6 .
MI2 N3 C4 HN3 .
MI2 HN3 N3 . .
MI2 C6 C4 C11 .
MI2 C11 C6 C10 .
MI2 C12 C11 H121 .
MI2 H123 C12 . .
MI2 H122 C12 . .
MI2 H121 C12 . .
MI2 C10 C11 C9 .
MI2 H10 C10 . .
MI2 C9 C10 C8 .
MI2 H9 C9 . .
MI2 C8 C9 C7 .
MI2 H8 C8 . .
MI2 C7 C8 H7 .
MI2 H7 C7 . END
MI2 C1 C2 . ADD
MI2 C2 N3 . ADD
MI2 C6 C7 . 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
MI2 C1 C2 double 1.490 0.020
MI2 C5 C1 single 1.440 0.020
MI2 C1 C16 single 1.390 0.020
MI2 C2 N3 single 1.340 0.020
MI2 C2 C13 single 1.390 0.020
MI2 N3 C4 single 1.340 0.020
MI2 HN3 N3 single 1.040 0.020
MI2 C4 C5 double 1.387 0.020
MI2 C6 C4 single 1.490 0.020
MI2 H5 C5 single 1.083 0.020
MI2 C6 C7 single 1.390 0.020
MI2 C11 C6 double 1.487 0.020
MI2 C7 C8 double 1.390 0.020
MI2 H7 C7 single 1.083 0.020
MI2 C8 C9 single 1.390 0.020
MI2 H8 C8 single 1.083 0.020
MI2 C9 C10 double 1.390 0.020
MI2 H9 C9 single 1.083 0.020
MI2 C10 C11 single 1.390 0.020
MI2 H10 C10 single 1.083 0.020
MI2 C12 C11 single 1.506 0.020
MI2 H121 C12 single 1.059 0.020
MI2 H122 C12 single 1.059 0.020
MI2 H123 C12 single 1.059 0.020
MI2 C13 C14 double 1.390 0.020
MI2 H13 C13 single 1.083 0.020
MI2 C14 C15 single 1.390 0.020
MI2 H14 C14 single 1.083 0.020
MI2 C16 C15 double 1.390 0.020
MI2 C15 C17 single 1.500 0.020
MI2 H16 C16 single 1.083 0.020
MI2 C17 N18 double 1.260 0.020
MI2 N19 C17 single 1.332 0.020
MI2 HN18 N18 single 0.954 0.020
MI2 H191 N19 single 1.010 0.020
MI2 H192 N19 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
MI2 HN18 N18 C17 120.000 3.000
MI2 N18 C17 N19 120.000 3.000
MI2 N18 C17 C15 120.000 3.000
MI2 N19 C17 C15 120.000 3.000
MI2 C17 N19 H192 120.000 3.000
MI2 C17 N19 H191 120.000 3.000
MI2 H192 N19 H191 120.000 3.000
MI2 C17 C15 C14 120.000 3.000
MI2 C17 C15 C16 120.000 3.000
MI2 C14 C15 C16 120.000 3.000
MI2 C15 C14 H14 120.000 3.000
MI2 C15 C14 C13 120.000 3.000
MI2 H14 C14 C13 120.000 3.000
MI2 C14 C13 H13 120.000 3.000
MI2 C14 C13 C2 120.000 3.000
MI2 H13 C13 C2 120.000 3.000
MI2 C13 C2 C1 120.000 3.000
MI2 C13 C2 N3 132.000 3.000
MI2 C1 C2 N3 108.000 3.000
MI2 C15 C16 H16 120.000 3.000
MI2 C15 C16 C1 120.000 3.000
MI2 H16 C16 C1 120.000 3.000
MI2 C16 C1 C5 126.000 3.000
MI2 C16 C1 C2 120.000 3.000
MI2 C5 C1 C2 120.000 3.000
MI2 C1 C5 H5 108.000 3.000
MI2 C1 C5 C4 108.000 3.000
MI2 H5 C5 C4 126.000 3.000
MI2 C5 C4 N3 108.000 3.000
MI2 C5 C4 C6 126.000 3.000
MI2 N3 C4 C6 108.000 3.000
MI2 C4 N3 HN3 126.000 3.000
MI2 C4 N3 C2 108.000 3.000
MI2 HN3 N3 C2 126.000 3.000
MI2 C4 C6 C11 120.000 3.000
MI2 C4 C6 C7 120.000 3.000
MI2 C11 C6 C7 120.000 3.000
MI2 C6 C11 C12 120.000 3.000
MI2 C6 C11 C10 120.000 3.000
MI2 C12 C11 C10 120.000 3.000
MI2 C11 C12 H123 109.470 3.000
MI2 C11 C12 H122 109.470 3.000
MI2 C11 C12 H121 109.470 3.000
MI2 H123 C12 H122 109.470 3.000
MI2 H123 C12 H121 109.470 3.000
MI2 H122 C12 H121 109.470 3.000
MI2 C11 C10 H10 120.000 3.000
MI2 C11 C10 C9 120.000 3.000
MI2 H10 C10 C9 120.000 3.000
MI2 C10 C9 H9 120.000 3.000
MI2 C10 C9 C8 120.000 3.000
MI2 H9 C9 C8 120.000 3.000
MI2 C9 C8 H8 120.000 3.000
MI2 C9 C8 C7 120.000 3.000
MI2 H8 C8 C7 120.000 3.000
MI2 C8 C7 H7 120.000 3.000
MI2 C8 C7 C6 120.000 3.000
MI2 H7 C7 C6 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
MI2 CONST_1 HN18 N18 C17 C15 0.000 0.000 0
MI2 CONST_2 N18 C17 N19 H191 0.000 0.000 0
MI2 var_1 N18 C17 C15 C16 0.000 20.000 1
MI2 CONST_3 C17 C15 C14 C13 0.000 0.000 0
MI2 CONST_4 C15 C14 C13 C2 0.000 0.000 0
MI2 CONST_5 C14 C13 C2 C1 0.000 0.000 0
MI2 CONST_6 C13 C2 N3 C4 0.000 0.000 0
MI2 CONST_7 C17 C15 C16 C1 0.000 0.000 0
MI2 CONST_8 C15 C16 C1 C5 0.000 0.000 0
MI2 CONST_9 C16 C1 C2 C13 0.000 0.000 0
MI2 CONST_10 C16 C1 C5 C4 0.000 0.000 0
MI2 CONST_11 C1 C5 C4 C6 0.000 0.000 0
MI2 CONST_12 C5 C4 N3 C2 0.000 0.000 0
MI2 var_2 C5 C4 C6 C11 0.000 20.000 1
MI2 CONST_13 C4 C6 C7 C8 0.000 0.000 0
MI2 CONST_14 C4 C6 C11 C10 0.000 0.000 0
MI2 var_3 C6 C11 C12 H121 0.000 20.000 1
MI2 CONST_15 C6 C11 C10 C9 0.000 0.000 0
MI2 CONST_16 C11 C10 C9 C8 0.000 0.000 0
MI2 CONST_17 C10 C9 C8 C7 0.000 0.000 0
MI2 CONST_18 C9 C8 C7 C6 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
MI2 plan-1 C1 0.020
MI2 plan-1 C2 0.020
MI2 plan-1 C5 0.020
MI2 plan-1 C16 0.020
MI2 plan-1 C13 0.020
MI2 plan-1 C14 0.020
MI2 plan-1 C15 0.020
MI2 plan-1 N3 0.020
MI2 plan-1 C4 0.020
MI2 plan-1 HN3 0.020
MI2 plan-1 C6 0.020
MI2 plan-1 H5 0.020
MI2 plan-1 H13 0.020
MI2 plan-1 H14 0.020
MI2 plan-1 C17 0.020
MI2 plan-1 H16 0.020
MI2 plan-2 C6 0.020
MI2 plan-2 C4 0.020
MI2 plan-2 C7 0.020
MI2 plan-2 C11 0.020
MI2 plan-2 C8 0.020
MI2 plan-2 C9 0.020
MI2 plan-2 C10 0.020
MI2 plan-2 H7 0.020
MI2 plan-2 H8 0.020
MI2 plan-2 H9 0.020
MI2 plan-2 H10 0.020
MI2 plan-2 C12 0.020
MI2 plan-3 C17 0.020
MI2 plan-3 C15 0.020
MI2 plan-3 N18 0.020
MI2 plan-3 N19 0.020
MI2 plan-3 HN18 0.020
MI2 plan-3 H192 0.020
MI2 plan-3 H191 0.020
MI2 plan-4 N19 0.020
MI2 plan-4 C17 0.020
MI2 plan-4 H191 0.020
MI2 plan-4 H192 0.020
# ------------------------------------------------------
|
