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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
ML2 ML2 'N-[2-(2-iodo-5-methoxy-1H-indol-3-yl' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML2
#
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
ML2 O17 O O 0.000 0.000 0.000 0.000
ML2 C16 C C 0.000 -0.199 0.295 1.159
ML2 C18 C CH3 0.000 0.957 0.667 2.051
ML2 H183 H H 0.000 1.637 -0.143 2.107
ML2 H182 H H 0.000 1.452 1.516 1.655
ML2 H181 H H 0.000 0.597 0.892 3.022
ML2 N15 N NH1 0.000 -1.454 0.288 1.650
ML2 H15 H H 0.000 -1.620 0.532 2.616
ML2 C14 C CH2 0.000 -2.578 -0.075 0.783
ML2 H141 H H 0.000 -2.434 -1.091 0.407
ML2 H142 H H 0.000 -2.626 0.619 -0.059
ML2 C13 C CH2 0.000 -3.882 -0.004 1.581
ML2 H131 H H 0.000 -4.023 1.012 1.955
ML2 H132 H H 0.000 -3.832 -0.697 2.422
ML2 C12 C CR5 0.000 -5.037 -0.377 0.689
ML2 C11 C CR56 0.000 -5.833 0.537 -0.136
ML2 C4 C CR56 0.000 -6.790 -0.259 -0.789
ML2 N3 N NR15 0.000 -6.582 -1.561 -0.382
ML2 H3 H H 0.000 -7.138 -2.382 -0.695
ML2 C2 C CR5 0.000 -5.533 -1.610 0.497
ML2 I1 I I 0.000 -4.815 -3.351 1.416
ML2 C10 C CR16 0.000 -5.802 1.915 -0.358
ML2 H10 H H 0.000 -5.065 2.531 0.142
ML2 C7 C CR6 0.000 -6.717 2.487 -1.220
ML2 O8 O O2 0.000 -6.693 3.829 -1.440
ML2 C9 C CH3 0.000 -7.668 4.356 -2.343
ML2 H93 H H 0.000 -7.546 3.909 -3.295
ML2 H92 H H 0.000 -8.639 4.145 -1.977
ML2 H91 H H 0.000 -7.542 5.404 -2.427
ML2 C6 C CR16 0.000 -7.664 1.696 -1.865
ML2 H6 H H 0.000 -8.377 2.154 -2.539
ML2 C5 C CR16 0.000 -7.703 0.335 -1.652
ML2 H5 H H 0.000 -8.445 -0.271 -2.158
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
ML2 O17 n/a C16 START
ML2 C16 O17 N15 .
ML2 C18 C16 H181 .
ML2 H183 C18 . .
ML2 H182 C18 . .
ML2 H181 C18 . .
ML2 N15 C16 C14 .
ML2 H15 N15 . .
ML2 C14 N15 C13 .
ML2 H141 C14 . .
ML2 H142 C14 . .
ML2 C13 C14 C12 .
ML2 H131 C13 . .
ML2 H132 C13 . .
ML2 C12 C13 C11 .
ML2 C11 C12 C10 .
ML2 C4 C11 N3 .
ML2 N3 C4 C2 .
ML2 H3 N3 . .
ML2 C2 N3 I1 .
ML2 I1 C2 . .
ML2 C10 C11 C7 .
ML2 H10 C10 . .
ML2 C7 C10 C6 .
ML2 O8 C7 C9 .
ML2 C9 O8 H91 .
ML2 H93 C9 . .
ML2 H92 C9 . .
ML2 H91 C9 . .
ML2 C6 C7 C5 .
ML2 H6 C6 . .
ML2 C5 C6 H5 .
ML2 H5 C5 . END
ML2 C2 C12 . ADD
ML2 C4 C5 . 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
ML2 C18 C16 single 1.500 0.020
ML2 N15 C16 single 1.330 0.020
ML2 C16 O17 double 1.220 0.020
ML2 C14 N15 single 1.450 0.020
ML2 C13 C14 single 1.524 0.020
ML2 C12 C13 single 1.510 0.020
ML2 C2 C12 double 1.490 0.020
ML2 C11 C12 single 1.490 0.020
ML2 I1 C2 single 2.145 0.020
ML2 C2 N3 single 1.340 0.020
ML2 C10 C11 double 1.390 0.020
ML2 C7 C10 single 1.390 0.020
ML2 C4 C11 single 1.490 0.020
ML2 O8 C7 single 1.370 0.020
ML2 C9 O8 single 1.426 0.020
ML2 C6 C7 double 1.390 0.020
ML2 N3 C4 single 1.340 0.020
ML2 C4 C5 double 1.390 0.020
ML2 C5 C6 single 1.390 0.020
ML2 H5 C5 single 1.083 0.020
ML2 H6 C6 single 1.083 0.020
ML2 H91 C9 single 1.059 0.020
ML2 H92 C9 single 1.059 0.020
ML2 H93 C9 single 1.059 0.020
ML2 H131 C13 single 1.092 0.020
ML2 H132 C13 single 1.092 0.020
ML2 H15 N15 single 1.010 0.020
ML2 H181 C18 single 1.059 0.020
ML2 H182 C18 single 1.059 0.020
ML2 H183 C18 single 1.059 0.020
ML2 H3 N3 single 1.040 0.020
ML2 H10 C10 single 1.083 0.020
ML2 H141 C14 single 1.092 0.020
ML2 H142 C14 single 1.092 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
ML2 O17 C16 C18 123.000 3.000
ML2 O17 C16 N15 123.000 3.000
ML2 C18 C16 N15 116.500 3.000
ML2 C16 C18 H183 109.470 3.000
ML2 C16 C18 H182 109.470 3.000
ML2 C16 C18 H181 109.470 3.000
ML2 H183 C18 H182 109.470 3.000
ML2 H183 C18 H181 109.470 3.000
ML2 H182 C18 H181 109.470 3.000
ML2 C16 N15 H15 120.000 3.000
ML2 C16 N15 C14 121.500 3.000
ML2 H15 N15 C14 118.500 3.000
ML2 N15 C14 H141 109.470 3.000
ML2 N15 C14 H142 109.470 3.000
ML2 N15 C14 C13 112.000 3.000
ML2 H141 C14 H142 107.900 3.000
ML2 H141 C14 C13 109.470 3.000
ML2 H142 C14 C13 109.470 3.000
ML2 C14 C13 H131 109.470 3.000
ML2 C14 C13 H132 109.470 3.000
ML2 C14 C13 C12 109.470 3.000
ML2 H131 C13 H132 107.900 3.000
ML2 H131 C13 C12 109.470 3.000
ML2 H132 C13 C12 109.470 3.000
ML2 C13 C12 C11 126.000 3.000
ML2 C13 C12 C2 126.000 3.000
ML2 C11 C12 C2 108.000 3.000
ML2 C12 C11 C4 108.000 3.000
ML2 C12 C11 C10 126.000 3.000
ML2 C4 C11 C10 120.000 3.000
ML2 C11 C4 N3 108.000 3.000
ML2 C11 C4 C5 120.000 3.000
ML2 N3 C4 C5 132.000 3.000
ML2 C4 N3 H3 126.000 3.000
ML2 C4 N3 C2 108.000 3.000
ML2 H3 N3 C2 126.000 3.000
ML2 N3 C2 I1 108.000 3.000
ML2 N3 C2 C12 108.000 3.000
ML2 I1 C2 C12 108.000 3.000
ML2 C11 C10 H10 120.000 3.000
ML2 C11 C10 C7 120.000 3.000
ML2 H10 C10 C7 120.000 3.000
ML2 C10 C7 O8 120.000 3.000
ML2 C10 C7 C6 120.000 3.000
ML2 O8 C7 C6 120.000 3.000
ML2 C7 O8 C9 120.000 3.000
ML2 O8 C9 H93 109.470 3.000
ML2 O8 C9 H92 109.470 3.000
ML2 O8 C9 H91 109.470 3.000
ML2 H93 C9 H92 109.470 3.000
ML2 H93 C9 H91 109.470 3.000
ML2 H92 C9 H91 109.470 3.000
ML2 C7 C6 H6 120.000 3.000
ML2 C7 C6 C5 120.000 3.000
ML2 H6 C6 C5 120.000 3.000
ML2 C6 C5 H5 120.000 3.000
ML2 C6 C5 C4 120.000 3.000
ML2 H5 C5 C4 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
ML2 var_1 O17 C16 C18 H181 -179.963 20.000 1
ML2 CONST_1 O17 C16 N15 C14 0.000 0.000 0
ML2 var_2 C16 N15 C14 C13 -179.967 20.000 3
ML2 var_3 N15 C14 C13 C12 -179.982 20.000 3
ML2 var_4 C14 C13 C12 C11 -90.015 20.000 2
ML2 CONST_2 C13 C12 C11 C10 0.000 0.000 0
ML2 CONST_3 C12 C11 C4 N3 0.000 0.000 0
ML2 CONST_4 C11 C4 C5 C6 0.000 0.000 0
ML2 CONST_5 C11 C4 N3 C2 0.000 0.000 0
ML2 CONST_6 C4 N3 C2 I1 180.000 0.000 0
ML2 CONST_7 N3 C2 C12 C13 180.000 0.000 0
ML2 CONST_8 C12 C11 C10 C7 180.000 0.000 0
ML2 CONST_9 C11 C10 C7 C6 0.000 0.000 0
ML2 var_5 C10 C7 O8 C9 -179.992 20.000 1
ML2 var_6 C7 O8 C9 H91 -179.994 20.000 1
ML2 CONST_10 C10 C7 C6 C5 0.000 0.000 0
ML2 CONST_11 C7 C6 C5 C4 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
ML2 plan-1 C2 0.020
ML2 plan-1 C12 0.020
ML2 plan-1 I1 0.020
ML2 plan-1 N3 0.020
ML2 plan-1 C13 0.020
ML2 plan-1 C11 0.020
ML2 plan-1 C4 0.020
ML2 plan-1 H3 0.020
ML2 plan-1 C10 0.020
ML2 plan-1 C5 0.020
ML2 plan-1 C6 0.020
ML2 plan-1 C7 0.020
ML2 plan-1 H5 0.020
ML2 plan-1 H6 0.020
ML2 plan-1 O8 0.020
ML2 plan-1 H10 0.020
ML2 plan-2 N15 0.020
ML2 plan-2 C16 0.020
ML2 plan-2 C14 0.020
ML2 plan-2 H15 0.020
ML2 plan-3 C16 0.020
ML2 plan-3 N15 0.020
ML2 plan-3 C18 0.020
ML2 plan-3 O17 0.020
ML2 plan-3 H15 0.020
# ------------------------------------------------------
|
