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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
ML1 ML1 'N-[2-(5-methoxy-1H-indol-3-yl)ethyl]' non-polymer 33 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ML1
#
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
ML1 O2 O O 0.000 0.000 0.000 0.000
ML1 C4 C C 0.000 -0.126 0.085 1.203
ML1 C5 C CH3 0.000 1.031 -0.253 2.107
ML1 H53 H H 0.000 1.943 -0.039 1.612
ML1 H52 H H 0.000 0.969 0.324 2.994
ML1 H51 H H 0.000 0.999 -1.282 2.355
ML1 N1 N NH1 0.000 -1.300 0.482 1.731
ML1 HN1 H H 0.000 -1.405 0.553 2.733
ML1 C1 C CH2 0.000 -2.425 0.810 0.853
ML1 H11 H H 0.000 -2.686 -0.065 0.254
ML1 H12A H H 0.000 -2.142 1.631 0.190
ML1 C6 C CH2 0.000 -3.629 1.229 1.700
ML1 H61 H H 0.000 -3.365 2.103 2.298
ML1 H62 H H 0.000 -3.910 0.407 2.362
ML1 C7 C CR5 0.000 -4.786 1.567 0.796
ML1 C8 C CR56 0.000 -5.756 0.624 0.232
ML1 C13 C CR56 0.000 -6.649 1.395 -0.533
ML1 N2 N NR15 0.000 -6.234 2.706 -0.441
ML1 H16 H H 0.000 -6.696 3.513 -0.906
ML1 C2 C CR15 0.000 -5.124 2.789 0.354
ML1 H2 H H 0.000 -4.596 3.704 0.592
ML1 C12 C CR16 0.000 -7.701 0.770 -1.194
ML1 H12 H H 0.000 -8.403 1.358 -1.773
ML1 C11 C CR16 0.000 -7.850 -0.597 -1.113
ML1 H111 H H 0.000 -8.657 -1.081 -1.650
ML1 C10 C CR6 0.000 -6.973 -1.362 -0.348
ML1 C9 C CR16 0.000 -5.928 -0.759 0.324
ML1 H9 H H 0.000 -5.246 -1.355 0.918
ML1 O1 O O2 0.000 -7.147 -2.708 -0.262
ML1 C3 C CH3 0.000 -8.247 -3.267 -0.982
ML1 H33 H H 0.000 -9.152 -2.841 -0.632
ML1 H32 H H 0.000 -8.136 -3.060 -2.015
ML1 H31 H H 0.000 -8.271 -4.316 -0.834
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
ML1 O2 n/a C4 START
ML1 C4 O2 N1 .
ML1 C5 C4 H51 .
ML1 H53 C5 . .
ML1 H52 C5 . .
ML1 H51 C5 . .
ML1 N1 C4 C1 .
ML1 HN1 N1 . .
ML1 C1 N1 C6 .
ML1 H11 C1 . .
ML1 H12A C1 . .
ML1 C6 C1 C7 .
ML1 H61 C6 . .
ML1 H62 C6 . .
ML1 C7 C6 C8 .
ML1 C8 C7 C13 .
ML1 C13 C8 C12 .
ML1 N2 C13 C2 .
ML1 H16 N2 . .
ML1 C2 N2 H2 .
ML1 H2 C2 . .
ML1 C12 C13 C11 .
ML1 H12 C12 . .
ML1 C11 C12 C10 .
ML1 H111 C11 . .
ML1 C10 C11 O1 .
ML1 C9 C10 H9 .
ML1 H9 C9 . .
ML1 O1 C10 C3 .
ML1 C3 O1 H31 .
ML1 H33 C3 . .
ML1 H32 C3 . .
ML1 H31 C3 . END
ML1 C2 C7 . ADD
ML1 C8 C9 . 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
ML1 C6 C1 single 1.524 0.020
ML1 C1 N1 single 1.450 0.020
ML1 H11 C1 single 1.092 0.020
ML1 H12A C1 single 1.092 0.020
ML1 C2 C7 double 1.387 0.020
ML1 H2 C2 single 1.083 0.020
ML1 H31 C3 single 1.059 0.020
ML1 H32 C3 single 1.059 0.020
ML1 H33 C3 single 1.059 0.020
ML1 N1 C4 single 1.330 0.020
ML1 C5 C4 single 1.500 0.020
ML1 H51 C5 single 1.059 0.020
ML1 H52 C5 single 1.059 0.020
ML1 H53 C5 single 1.059 0.020
ML1 H61 C6 single 1.092 0.020
ML1 H62 C6 single 1.092 0.020
ML1 C8 C9 single 1.390 0.020
ML1 C8 C7 single 1.490 0.020
ML1 H9 C9 single 1.083 0.020
ML1 C11 C12 double 1.390 0.020
ML1 C12 C13 single 1.390 0.020
ML1 H12 C12 single 1.083 0.020
ML1 C13 C8 double 1.490 0.020
ML1 C7 C6 single 1.510 0.020
ML1 O1 C10 single 1.370 0.020
ML1 C9 C10 double 1.390 0.020
ML1 C10 C11 single 1.390 0.020
ML1 H111 C11 single 1.083 0.020
ML1 HN1 N1 single 1.010 0.020
ML1 N2 C13 single 1.340 0.020
ML1 C2 N2 single 1.350 0.020
ML1 C3 O1 single 1.426 0.020
ML1 C4 O2 double 1.220 0.020
ML1 H16 N2 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
ML1 O2 C4 C5 123.000 3.000
ML1 O2 C4 N1 123.000 3.000
ML1 C5 C4 N1 116.500 3.000
ML1 C4 C5 H53 109.470 3.000
ML1 C4 C5 H52 109.470 3.000
ML1 C4 C5 H51 109.470 3.000
ML1 H53 C5 H52 109.470 3.000
ML1 H53 C5 H51 109.470 3.000
ML1 H52 C5 H51 109.470 3.000
ML1 C4 N1 HN1 120.000 3.000
ML1 C4 N1 C1 121.500 3.000
ML1 HN1 N1 C1 118.500 3.000
ML1 N1 C1 H11 109.470 3.000
ML1 N1 C1 H12A 109.470 3.000
ML1 N1 C1 C6 112.000 3.000
ML1 H11 C1 H12A 107.900 3.000
ML1 H11 C1 C6 109.470 3.000
ML1 H12A C1 C6 109.470 3.000
ML1 C1 C6 H61 109.470 3.000
ML1 C1 C6 H62 109.470 3.000
ML1 C1 C6 C7 109.470 3.000
ML1 H61 C6 H62 107.900 3.000
ML1 H61 C6 C7 109.470 3.000
ML1 H62 C6 C7 109.470 3.000
ML1 C6 C7 C8 126.000 3.000
ML1 C6 C7 C2 126.000 3.000
ML1 C8 C7 C2 108.000 3.000
ML1 C7 C8 C13 108.000 3.000
ML1 C7 C8 C9 126.000 3.000
ML1 C13 C8 C9 120.000 3.000
ML1 C8 C13 N2 108.000 3.000
ML1 C8 C13 C12 120.000 3.000
ML1 N2 C13 C12 132.000 3.000
ML1 C13 N2 H16 126.000 3.000
ML1 C13 N2 C2 108.000 3.000
ML1 H16 N2 C2 126.000 3.000
ML1 N2 C2 H2 126.000 3.000
ML1 N2 C2 C7 108.000 3.000
ML1 H2 C2 C7 126.000 3.000
ML1 C13 C12 H12 120.000 3.000
ML1 C13 C12 C11 120.000 3.000
ML1 H12 C12 C11 120.000 3.000
ML1 C12 C11 H111 120.000 3.000
ML1 C12 C11 C10 120.000 3.000
ML1 H111 C11 C10 120.000 3.000
ML1 C11 C10 C9 120.000 3.000
ML1 C11 C10 O1 120.000 3.000
ML1 C9 C10 O1 120.000 3.000
ML1 C10 C9 H9 120.000 3.000
ML1 C10 C9 C8 120.000 3.000
ML1 H9 C9 C8 120.000 3.000
ML1 C10 O1 C3 120.000 3.000
ML1 O1 C3 H33 109.470 3.000
ML1 O1 C3 H32 109.470 3.000
ML1 O1 C3 H31 109.470 3.000
ML1 H33 C3 H32 109.470 3.000
ML1 H33 C3 H31 109.470 3.000
ML1 H32 C3 H31 109.470 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
ML1 var_1 O2 C4 C5 H51 -89.956 20.000 1
ML1 CONST_1 O2 C4 N1 C1 0.000 0.000 0
ML1 var_2 C4 N1 C1 C6 -179.984 20.000 3
ML1 var_3 N1 C1 C6 C7 179.988 20.000 3
ML1 var_4 C1 C6 C7 C8 84.963 20.000 2
ML1 CONST_2 C6 C7 C8 C13 180.000 0.000 0
ML1 CONST_3 C7 C8 C9 C10 180.000 0.000 0
ML1 CONST_4 C7 C8 C13 C12 180.000 0.000 0
ML1 CONST_5 C8 C13 N2 C2 0.000 0.000 0
ML1 CONST_6 C13 N2 C2 C7 0.000 0.000 0
ML1 CONST_7 N2 C2 C7 C6 180.000 0.000 0
ML1 CONST_8 C8 C13 C12 C11 0.000 0.000 0
ML1 CONST_9 C13 C12 C11 C10 0.000 0.000 0
ML1 CONST_10 C12 C11 C10 O1 180.000 0.000 0
ML1 CONST_11 C11 C10 C9 C8 0.000 0.000 0
ML1 var_5 C11 C10 O1 C3 -0.024 20.000 1
ML1 var_6 C10 O1 C3 H31 -179.999 20.000 1
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
ML1 plan-1 C2 0.020
ML1 plan-1 C7 0.020
ML1 plan-1 N2 0.020
ML1 plan-1 H2 0.020
ML1 plan-1 C6 0.020
ML1 plan-1 C8 0.020
ML1 plan-1 C13 0.020
ML1 plan-1 H16 0.020
ML1 plan-1 C9 0.020
ML1 plan-1 C12 0.020
ML1 plan-1 C10 0.020
ML1 plan-1 C11 0.020
ML1 plan-1 H9 0.020
ML1 plan-1 H12 0.020
ML1 plan-1 O1 0.020
ML1 plan-1 H111 0.020
ML1 plan-2 C4 0.020
ML1 plan-2 C5 0.020
ML1 plan-2 N1 0.020
ML1 plan-2 O2 0.020
ML1 plan-2 HN1 0.020
ML1 plan-3 N1 0.020
ML1 plan-3 C1 0.020
ML1 plan-3 C4 0.020
ML1 plan-3 HN1 0.020
# ------------------------------------------------------
|
