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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
22M 22M '2-(2-METHYLPHENYL)-1H-INDOLE-6-CARBO' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_22M
#
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
22M N4 N N 0.000 0.000 0.000 0.000
22M HN4 H H 0.000 0.961 -0.013 -0.026
22M C3 C C 0.000 -0.694 -1.027 -0.405
22M N5 N NH2 0.000 -0.049 -2.149 -0.879
22M HN52 H H 0.000 0.968 -2.190 -0.918
22M HN51 H H 0.000 -0.577 -2.959 -1.200
22M C2 C CR6 0.000 -2.171 -0.987 -0.358
22M C6 C CR16 0.000 -2.818 0.149 0.121
22M H6 H H 0.000 -2.241 1.001 0.459
22M C7 C CR56 0.000 -4.204 0.184 0.164
22M N19 N NR15 0.000 -5.111 1.138 0.575
22M HN19 H H 0.000 -4.873 2.076 0.955
22M C11 C CR5 0.000 -6.383 0.645 0.399
22M C10 C CR15 0.000 -6.311 -0.610 -0.111
22M H10 H H 0.000 -7.151 -1.250 -0.349
22M C8 C CR56 0.000 -4.942 -0.932 -0.278
22M C9 C CR16 0.000 -4.275 -2.067 -0.757
22M H9 H H 0.000 -4.841 -2.925 -1.097
22M C1 C CR16 0.000 -2.913 -2.091 -0.795
22M H1 H H 0.000 -2.400 -2.971 -1.166
22M C12 C CR6 0.000 -7.633 1.367 0.722
22M C17 C CR6 0.000 -7.786 2.703 0.349
22M C18 C CH3 0.000 -6.681 3.412 -0.391
22M H183 H H 0.000 -6.199 2.732 -1.043
22M H182 H H 0.000 -7.089 4.212 -0.953
22M H181 H H 0.000 -5.978 3.793 0.304
22M C16 C CR16 0.000 -8.955 3.370 0.653
22M H16 H H 0.000 -9.078 4.405 0.360
22M C15 C CR16 0.000 -9.970 2.720 1.333
22M H15 H H 0.000 -10.885 3.249 1.570
22M C14 C CR16 0.000 -9.821 1.398 1.710
22M H14 H H 0.000 -10.620 0.894 2.241
22M C13 C CR16 0.000 -8.658 0.719 1.412
22M H13 H H 0.000 -8.541 -0.315 1.713
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
22M N4 n/a C3 START
22M HN4 N4 . .
22M C3 N4 C2 .
22M N5 C3 HN51 .
22M HN52 N5 . .
22M HN51 N5 . .
22M C2 C3 C6 .
22M C6 C2 C7 .
22M H6 C6 . .
22M C7 C6 N19 .
22M N19 C7 C11 .
22M HN19 N19 . .
22M C11 N19 C12 .
22M C10 C11 C8 .
22M H10 C10 . .
22M C8 C10 C9 .
22M C9 C8 C1 .
22M H9 C9 . .
22M C1 C9 H1 .
22M H1 C1 . .
22M C12 C11 C17 .
22M C17 C12 C16 .
22M C18 C17 H181 .
22M H183 C18 . .
22M H182 C18 . .
22M H181 C18 . .
22M C16 C17 C15 .
22M H16 C16 . .
22M C15 C16 C14 .
22M H15 C15 . .
22M C14 C15 C13 .
22M H14 C14 . .
22M C13 C14 H13 .
22M H13 C13 . END
22M C1 C2 . ADD
22M C7 C8 . ADD
22M C12 C13 . 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
22M C1 C2 single 1.390 0.020
22M C1 C9 double 1.390 0.020
22M H1 C1 single 1.083 0.020
22M C2 C3 single 1.500 0.020
22M C6 C2 double 1.390 0.020
22M C3 N4 double 1.260 0.020
22M N5 C3 single 1.332 0.020
22M HN4 N4 single 0.954 0.020
22M HN51 N5 single 1.010 0.020
22M HN52 N5 single 1.010 0.020
22M C7 C6 single 1.390 0.020
22M H6 C6 single 1.083 0.020
22M C7 C8 double 1.490 0.020
22M N19 C7 single 1.340 0.020
22M C9 C8 single 1.390 0.020
22M C8 C10 single 1.440 0.020
22M H9 C9 single 1.083 0.020
22M C10 C11 double 1.387 0.020
22M H10 C10 single 1.083 0.020
22M C12 C11 single 1.490 0.020
22M C11 N19 single 1.340 0.020
22M C12 C13 double 1.390 0.020
22M C17 C12 single 1.487 0.020
22M C13 C14 single 1.390 0.020
22M H13 C13 single 1.083 0.020
22M C14 C15 double 1.390 0.020
22M H14 C14 single 1.083 0.020
22M C15 C16 single 1.390 0.020
22M H15 C15 single 1.083 0.020
22M C16 C17 double 1.390 0.020
22M H16 C16 single 1.083 0.020
22M C18 C17 single 1.506 0.020
22M H181 C18 single 1.059 0.020
22M H182 C18 single 1.059 0.020
22M H183 C18 single 1.059 0.020
22M HN19 N19 single 1.040 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
22M HN4 N4 C3 120.000 3.000
22M N4 C3 N5 120.000 3.000
22M N4 C3 C2 120.000 3.000
22M N5 C3 C2 120.000 3.000
22M C3 N5 HN52 120.000 3.000
22M C3 N5 HN51 120.000 3.000
22M HN52 N5 HN51 120.000 3.000
22M C3 C2 C6 120.000 3.000
22M C3 C2 C1 120.000 3.000
22M C6 C2 C1 120.000 3.000
22M C2 C6 H6 120.000 3.000
22M C2 C6 C7 120.000 3.000
22M H6 C6 C7 120.000 3.000
22M C6 C7 N19 132.000 3.000
22M C6 C7 C8 120.000 3.000
22M N19 C7 C8 108.000 3.000
22M C7 N19 HN19 126.000 3.000
22M C7 N19 C11 108.000 3.000
22M HN19 N19 C11 126.000 3.000
22M N19 C11 C10 108.000 3.000
22M N19 C11 C12 108.000 3.000
22M C10 C11 C12 126.000 3.000
22M C11 C10 H10 126.000 3.000
22M C11 C10 C8 108.000 3.000
22M H10 C10 C8 108.000 3.000
22M C10 C8 C9 126.000 3.000
22M C10 C8 C7 120.000 3.000
22M C9 C8 C7 120.000 3.000
22M C8 C9 H9 120.000 3.000
22M C8 C9 C1 120.000 3.000
22M H9 C9 C1 120.000 3.000
22M C9 C1 H1 120.000 3.000
22M C9 C1 C2 120.000 3.000
22M H1 C1 C2 120.000 3.000
22M C11 C12 C17 120.000 3.000
22M C11 C12 C13 120.000 3.000
22M C17 C12 C13 120.000 3.000
22M C12 C17 C18 120.000 3.000
22M C12 C17 C16 120.000 3.000
22M C18 C17 C16 120.000 3.000
22M C17 C18 H183 109.470 3.000
22M C17 C18 H182 109.470 3.000
22M C17 C18 H181 109.470 3.000
22M H183 C18 H182 109.470 3.000
22M H183 C18 H181 109.470 3.000
22M H182 C18 H181 109.470 3.000
22M C17 C16 H16 120.000 3.000
22M C17 C16 C15 120.000 3.000
22M H16 C16 C15 120.000 3.000
22M C16 C15 H15 120.000 3.000
22M C16 C15 C14 120.000 3.000
22M H15 C15 C14 120.000 3.000
22M C15 C14 H14 120.000 3.000
22M C15 C14 C13 120.000 3.000
22M H14 C14 C13 120.000 3.000
22M C14 C13 H13 120.000 3.000
22M C14 C13 C12 120.000 3.000
22M H13 C13 C12 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
22M CONST_1 HN4 N4 C3 C2 180.000 0.000 0
22M CONST_2 N4 C3 N5 HN51 180.000 0.000 0
22M var_1 N4 C3 C2 C6 -0.047 20.000 1
22M CONST_3 C3 C2 C6 C7 180.000 0.000 0
22M CONST_4 C2 C6 C7 N19 180.000 0.000 0
22M CONST_5 C6 C7 C8 C10 180.000 0.000 0
22M CONST_6 C6 C7 N19 C11 180.000 0.000 0
22M CONST_7 C7 N19 C11 C12 180.000 0.000 0
22M CONST_8 N19 C11 C10 C8 0.000 0.000 0
22M CONST_9 C11 C10 C8 C9 180.000 0.000 0
22M CONST_10 C10 C8 C9 C1 180.000 0.000 0
22M CONST_11 C8 C9 C1 C2 0.000 0.000 0
22M CONST_12 C9 C1 C2 C3 180.000 0.000 0
22M var_2 N19 C11 C12 C17 45.103 20.000 1
22M CONST_13 C11 C12 C13 C14 180.000 0.000 0
22M CONST_14 C11 C12 C17 C16 180.000 0.000 0
22M var_3 C12 C17 C18 H181 -84.933 20.000 1
22M CONST_15 C12 C17 C16 C15 0.000 0.000 0
22M CONST_16 C17 C16 C15 C14 0.000 0.000 0
22M CONST_17 C16 C15 C14 C13 0.000 0.000 0
22M CONST_18 C15 C14 C13 C12 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
22M plan-1 C1 0.020
22M plan-1 C2 0.020
22M plan-1 C9 0.020
22M plan-1 H1 0.020
22M plan-1 C6 0.020
22M plan-1 C3 0.020
22M plan-1 C7 0.020
22M plan-1 H6 0.020
22M plan-1 C8 0.020
22M plan-1 N19 0.020
22M plan-1 C10 0.020
22M plan-1 C11 0.020
22M plan-1 H9 0.020
22M plan-1 H10 0.020
22M plan-1 C12 0.020
22M plan-1 HN19 0.020
22M plan-2 C3 0.020
22M plan-2 C2 0.020
22M plan-2 N4 0.020
22M plan-2 N5 0.020
22M plan-2 HN4 0.020
22M plan-2 HN52 0.020
22M plan-2 HN51 0.020
22M plan-3 N5 0.020
22M plan-3 C3 0.020
22M plan-3 HN51 0.020
22M plan-3 HN52 0.020
22M plan-4 C12 0.020
22M plan-4 C11 0.020
22M plan-4 C13 0.020
22M plan-4 C17 0.020
22M plan-4 C14 0.020
22M plan-4 C15 0.020
22M plan-4 C16 0.020
22M plan-4 H13 0.020
22M plan-4 H14 0.020
22M plan-4 H15 0.020
22M plan-4 H16 0.020
22M plan-4 C18 0.020
# ------------------------------------------------------
|
