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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
23M 23M '2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBO' non-polymer 34 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_23M
#
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
23M N18 N N 0.000 0.000 0.000 0.000
23M HN18 H H 0.000 0.961 0.042 -0.002
23M C17 C C 0.000 -0.715 1.038 -0.332
23M N19 N NH2 0.000 -0.096 2.215 -0.691
23M H192 H H 0.000 0.920 2.289 -0.701
23M H191 H H 0.000 -0.642 3.034 -0.953
23M C15 C CR6 0.000 -2.192 0.952 -0.323
23M C14 C CR16 0.000 -2.961 2.067 -0.679
23M H14 H H 0.000 -2.467 2.990 -0.959
23M C13 C CR16 0.000 -4.323 2.005 -0.677
23M H13 H H 0.000 -4.903 2.876 -0.955
23M C2 C CR56 0.000 -4.971 0.825 -0.318
23M C16 C CR16 0.000 -2.816 -0.236 0.039
23M H16 H H 0.000 -2.226 -1.101 0.315
23M C1 C CR56 0.000 -4.209 -0.305 0.044
23M C5 C CR15 0.000 -5.170 -1.360 0.366
23M H5 H H 0.000 -4.937 -2.367 0.690
23M C4 C CR5 0.000 -6.406 -0.837 0.181
23M N3 N NR15 0.000 -6.297 0.473 -0.225
23M HN3 H H 0.000 -7.099 1.104 -0.431
23M C6 C CR6 0.000 -7.679 -1.561 0.391
23M C11 C CR16 0.000 -8.766 -0.913 0.978
23M H11 H H 0.000 -8.681 0.124 1.279
23M C10 C CR6 0.000 -9.948 -1.596 1.177
23M C12 C CH3 0.000 -11.120 -0.899 1.817
23M H123 H H 0.000 -11.084 0.135 1.589
23M H122 H H 0.000 -12.022 -1.311 1.444
23M H121 H H 0.000 -11.079 -1.031 2.867
23M C9 C CR16 0.000 -10.061 -2.918 0.784
23M H9 H H 0.000 -10.992 -3.449 0.937
23M C8 C CR16 0.000 -8.988 -3.565 0.196
23M H8 H H 0.000 -9.082 -4.600 -0.108
23M C7 C CR16 0.000 -7.799 -2.894 -0.004
23M H7 H H 0.000 -6.960 -3.401 -0.465
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
23M N18 n/a C17 START
23M HN18 N18 . .
23M C17 N18 C15 .
23M N19 C17 H191 .
23M H192 N19 . .
23M H191 N19 . .
23M C15 C17 C16 .
23M C14 C15 C13 .
23M H14 C14 . .
23M C13 C14 C2 .
23M H13 C13 . .
23M C2 C13 . .
23M C16 C15 C1 .
23M H16 C16 . .
23M C1 C16 C5 .
23M C5 C1 C4 .
23M H5 C5 . .
23M C4 C5 C6 .
23M N3 C4 HN3 .
23M HN3 N3 . .
23M C6 C4 C11 .
23M C11 C6 C10 .
23M H11 C11 . .
23M C10 C11 C9 .
23M C12 C10 H121 .
23M H123 C12 . .
23M H122 C12 . .
23M H121 C12 . .
23M C9 C10 C8 .
23M H9 C9 . .
23M C8 C9 C7 .
23M H8 C8 . .
23M C7 C8 H7 .
23M H7 C7 . END
23M C1 C2 . ADD
23M C2 N3 . ADD
23M 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
23M C1 C2 double 1.490 0.020
23M C5 C1 single 1.440 0.020
23M C1 C16 single 1.390 0.020
23M C2 N3 single 1.340 0.020
23M C2 C13 single 1.390 0.020
23M N3 C4 single 1.340 0.020
23M HN3 N3 single 1.040 0.020
23M C4 C5 double 1.387 0.020
23M C6 C4 single 1.490 0.020
23M H5 C5 single 1.083 0.020
23M C6 C7 single 1.390 0.020
23M C11 C6 double 1.390 0.020
23M C7 C8 double 1.390 0.020
23M H7 C7 single 1.083 0.020
23M C8 C9 single 1.390 0.020
23M H8 C8 single 1.083 0.020
23M C9 C10 double 1.390 0.020
23M H9 C9 single 1.083 0.020
23M C10 C11 single 1.390 0.020
23M C12 C10 single 1.506 0.020
23M H11 C11 single 1.083 0.020
23M H121 C12 single 1.059 0.020
23M H122 C12 single 1.059 0.020
23M H123 C12 single 1.059 0.020
23M C13 C14 double 1.390 0.020
23M H13 C13 single 1.083 0.020
23M C14 C15 single 1.390 0.020
23M H14 C14 single 1.083 0.020
23M C16 C15 double 1.390 0.020
23M C15 C17 single 1.500 0.020
23M H16 C16 single 1.083 0.020
23M C17 N18 double 1.260 0.020
23M N19 C17 single 1.332 0.020
23M HN18 N18 single 0.954 0.020
23M H191 N19 single 1.010 0.020
23M 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
23M HN18 N18 C17 120.000 3.000
23M N18 C17 N19 120.000 3.000
23M N18 C17 C15 120.000 3.000
23M N19 C17 C15 120.000 3.000
23M C17 N19 H192 120.000 3.000
23M C17 N19 H191 120.000 3.000
23M H192 N19 H191 120.000 3.000
23M C17 C15 C14 120.000 3.000
23M C17 C15 C16 120.000 3.000
23M C14 C15 C16 120.000 3.000
23M C15 C14 H14 120.000 3.000
23M C15 C14 C13 120.000 3.000
23M H14 C14 C13 120.000 3.000
23M C14 C13 H13 120.000 3.000
23M C14 C13 C2 120.000 3.000
23M H13 C13 C2 120.000 3.000
23M C13 C2 C1 120.000 3.000
23M C13 C2 N3 132.000 3.000
23M C1 C2 N3 108.000 3.000
23M C15 C16 H16 120.000 3.000
23M C15 C16 C1 120.000 3.000
23M H16 C16 C1 120.000 3.000
23M C16 C1 C5 126.000 3.000
23M C16 C1 C2 120.000 3.000
23M C5 C1 C2 120.000 3.000
23M C1 C5 H5 108.000 3.000
23M C1 C5 C4 108.000 3.000
23M H5 C5 C4 126.000 3.000
23M C5 C4 N3 108.000 3.000
23M C5 C4 C6 126.000 3.000
23M N3 C4 C6 108.000 3.000
23M C4 N3 HN3 126.000 3.000
23M C4 N3 C2 108.000 3.000
23M HN3 N3 C2 126.000 3.000
23M C4 C6 C11 120.000 3.000
23M C4 C6 C7 120.000 3.000
23M C11 C6 C7 120.000 3.000
23M C6 C11 H11 120.000 3.000
23M C6 C11 C10 120.000 3.000
23M H11 C11 C10 120.000 3.000
23M C11 C10 C12 120.000 3.000
23M C11 C10 C9 120.000 3.000
23M C12 C10 C9 120.000 3.000
23M C10 C12 H123 109.470 3.000
23M C10 C12 H122 109.470 3.000
23M C10 C12 H121 109.470 3.000
23M H123 C12 H122 109.470 3.000
23M H123 C12 H121 109.470 3.000
23M H122 C12 H121 109.470 3.000
23M C10 C9 H9 120.000 3.000
23M C10 C9 C8 120.000 3.000
23M H9 C9 C8 120.000 3.000
23M C9 C8 H8 120.000 3.000
23M C9 C8 C7 120.000 3.000
23M H8 C8 C7 120.000 3.000
23M C8 C7 H7 120.000 3.000
23M C8 C7 C6 120.000 3.000
23M 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
23M CONST_1 HN18 N18 C17 C15 180.000 0.000 0
23M CONST_2 N18 C17 N19 H191 180.000 0.000 0
23M var_1 N18 C17 C15 C16 -0.067 20.000 1
23M CONST_3 C17 C15 C14 C13 180.000 0.000 0
23M CONST_4 C15 C14 C13 C2 0.000 0.000 0
23M CONST_5 C14 C13 C2 C1 0.000 0.000 0
23M CONST_6 C13 C2 N3 C4 180.000 0.000 0
23M CONST_7 C17 C15 C16 C1 180.000 0.000 0
23M CONST_8 C15 C16 C1 C5 180.000 0.000 0
23M CONST_9 C16 C1 C2 C13 0.000 0.000 0
23M CONST_10 C16 C1 C5 C4 180.000 0.000 0
23M CONST_11 C1 C5 C4 C6 180.000 0.000 0
23M CONST_12 C5 C4 N3 C2 0.000 0.000 0
23M var_2 C5 C4 C6 C11 140.220 20.000 1
23M CONST_13 C4 C6 C7 C8 180.000 0.000 0
23M CONST_14 C4 C6 C11 C10 180.000 0.000 0
23M CONST_15 C6 C11 C10 C9 0.000 0.000 0
23M var_3 C11 C10 C12 H121 -90.325 20.000 1
23M CONST_16 C11 C10 C9 C8 0.000 0.000 0
23M CONST_17 C10 C9 C8 C7 0.000 0.000 0
23M 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
23M plan-1 C1 0.020
23M plan-1 C2 0.020
23M plan-1 C5 0.020
23M plan-1 C16 0.020
23M plan-1 C13 0.020
23M plan-1 C14 0.020
23M plan-1 C15 0.020
23M plan-1 N3 0.020
23M plan-1 C4 0.020
23M plan-1 HN3 0.020
23M plan-1 C6 0.020
23M plan-1 H5 0.020
23M plan-1 H13 0.020
23M plan-1 H14 0.020
23M plan-1 C17 0.020
23M plan-1 H16 0.020
23M plan-2 C6 0.020
23M plan-2 C4 0.020
23M plan-2 C7 0.020
23M plan-2 C11 0.020
23M plan-2 C8 0.020
23M plan-2 C9 0.020
23M plan-2 C10 0.020
23M plan-2 H7 0.020
23M plan-2 H8 0.020
23M plan-2 H9 0.020
23M plan-2 C12 0.020
23M plan-2 H11 0.020
23M plan-3 C17 0.020
23M plan-3 C15 0.020
23M plan-3 N18 0.020
23M plan-3 N19 0.020
23M plan-3 HN18 0.020
23M plan-3 H192 0.020
23M plan-3 H191 0.020
23M plan-4 N19 0.020
23M plan-4 C17 0.020
23M plan-4 H191 0.020
23M plan-4 H192 0.020
# ------------------------------------------------------
|
