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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
3IL 3IL '3-(INDOL-3-YL) LACTATE ' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3IL
#
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
3IL O12 O OC -0.500 0.000 0.000 0.000
3IL C10 C C 0.000 -0.764 -0.990 -0.001
3IL O11 O OC -0.500 -0.330 -2.115 -0.335
3IL C13 C CH1 0.000 -2.207 -0.830 0.403
3IL H13 H H 0.000 -2.441 -1.531 1.216
3IL O14 O OH1 0.000 -2.431 0.509 0.849
3IL H14 H H 0.000 -2.225 1.126 0.134
3IL C15 C CH2 0.000 -3.108 -1.124 -0.798
3IL H151 H H 0.000 -2.874 -2.114 -1.194
3IL H152 H H 0.000 -2.937 -0.373 -1.573
3IL C3 C CR5 0.000 -4.552 -1.082 -0.366
3IL C2 C CR15 0.000 -5.304 -2.131 0.004
3IL H2 H H 0.000 -4.964 -3.158 0.040
3IL C9 C CR56 0.000 -5.397 0.110 -0.263
3IL C4 C CR16 0.000 -5.194 1.468 -0.512
3IL H4 H H 0.000 -4.230 1.819 -0.858
3IL C8 C CR56 0.000 -6.655 -0.344 0.174
3IL N1 N NR15 0.000 -6.564 -1.709 0.329
3IL HN1 H H 0.000 -7.338 -2.327 0.646
3IL C7 C CR16 0.000 -7.682 0.575 0.363
3IL H7 H H 0.000 -8.654 0.241 0.703
3IL C6 C CR16 0.000 -7.458 1.912 0.117
3IL H6 H H 0.000 -8.259 2.626 0.265
3IL C5 C CR16 0.000 -6.217 2.353 -0.320
3IL H5 H H 0.000 -6.057 3.407 -0.510
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
3IL O12 n/a C10 START
3IL C10 O12 C13 .
3IL O11 C10 . .
3IL C13 C10 C15 .
3IL H13 C13 . .
3IL O14 C13 H14 .
3IL H14 O14 . .
3IL C15 C13 C3 .
3IL H151 C15 . .
3IL H152 C15 . .
3IL C3 C15 C9 .
3IL C2 C3 H2 .
3IL H2 C2 . .
3IL C9 C3 C8 .
3IL C4 C9 H4 .
3IL H4 C4 . .
3IL C8 C9 C7 .
3IL N1 C8 HN1 .
3IL HN1 N1 . .
3IL C7 C8 C6 .
3IL H7 C7 . .
3IL C6 C7 C5 .
3IL H6 C6 . .
3IL C5 C6 H5 .
3IL H5 C5 . END
3IL N1 C2 . ADD
3IL 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
3IL N1 C2 single 1.350 0.020
3IL N1 C8 single 1.340 0.020
3IL HN1 N1 single 1.040 0.020
3IL C2 C3 double 1.387 0.020
3IL H2 C2 single 1.083 0.020
3IL C9 C3 single 1.490 0.020
3IL C3 C15 single 1.510 0.020
3IL C4 C5 double 1.390 0.020
3IL C4 C9 single 1.390 0.020
3IL H4 C4 single 1.083 0.020
3IL C5 C6 single 1.390 0.020
3IL H5 C5 single 1.083 0.020
3IL C6 C7 double 1.390 0.020
3IL H6 C6 single 1.083 0.020
3IL C7 C8 single 1.390 0.020
3IL H7 C7 single 1.083 0.020
3IL C8 C9 double 1.490 0.020
3IL O11 C10 deloc 1.250 0.020
3IL C10 O12 deloc 1.250 0.020
3IL C13 C10 single 1.500 0.020
3IL O14 C13 single 1.432 0.020
3IL C15 C13 single 1.524 0.020
3IL H13 C13 single 1.099 0.020
3IL H14 O14 single 0.967 0.020
3IL H151 C15 single 1.092 0.020
3IL H152 C15 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
3IL O12 C10 O11 123.000 3.000
3IL O12 C10 C13 118.500 3.000
3IL O11 C10 C13 118.500 3.000
3IL C10 C13 H13 108.810 3.000
3IL C10 C13 O14 109.470 3.000
3IL C10 C13 C15 109.470 3.000
3IL H13 C13 O14 109.470 3.000
3IL H13 C13 C15 108.340 3.000
3IL O14 C13 C15 109.470 3.000
3IL C13 O14 H14 109.470 3.000
3IL C13 C15 H151 109.470 3.000
3IL C13 C15 H152 109.470 3.000
3IL C13 C15 C3 109.470 3.000
3IL H151 C15 H152 107.900 3.000
3IL H151 C15 C3 109.470 3.000
3IL H152 C15 C3 109.470 3.000
3IL C15 C3 C2 126.000 3.000
3IL C15 C3 C9 126.000 3.000
3IL C2 C3 C9 108.000 3.000
3IL C3 C2 H2 126.000 3.000
3IL C3 C2 N1 108.000 3.000
3IL H2 C2 N1 126.000 3.000
3IL C3 C9 C4 126.000 3.000
3IL C3 C9 C8 108.000 3.000
3IL C4 C9 C8 120.000 3.000
3IL C9 C4 H4 120.000 3.000
3IL C9 C4 C5 120.000 3.000
3IL H4 C4 C5 120.000 3.000
3IL C9 C8 N1 108.000 3.000
3IL C9 C8 C7 120.000 3.000
3IL N1 C8 C7 132.000 3.000
3IL C8 N1 HN1 126.000 3.000
3IL C8 N1 C2 108.000 3.000
3IL HN1 N1 C2 126.000 3.000
3IL C8 C7 H7 120.000 3.000
3IL C8 C7 C6 120.000 3.000
3IL H7 C7 C6 120.000 3.000
3IL C7 C6 H6 120.000 3.000
3IL C7 C6 C5 120.000 3.000
3IL H6 C6 C5 120.000 3.000
3IL C6 C5 H5 120.000 3.000
3IL C6 C5 C4 120.000 3.000
3IL 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
3IL var_1 O12 C10 C13 C15 115.040 20.000 3
3IL var_2 C10 C13 O14 H14 59.952 20.000 1
3IL var_3 C10 C13 C15 C3 175.054 20.000 3
3IL var_4 C13 C15 C3 C9 84.640 20.000 2
3IL CONST_1 C15 C3 C2 N1 180.000 0.000 0
3IL CONST_2 C15 C3 C9 C8 180.000 0.000 0
3IL CONST_3 C3 C9 C4 C5 180.000 0.000 0
3IL CONST_4 C9 C4 C5 C6 0.000 0.000 0
3IL CONST_5 C3 C9 C8 C7 180.000 0.000 0
3IL CONST_6 C9 C8 N1 C2 0.000 0.000 0
3IL CONST_7 C8 N1 C2 C3 0.000 0.000 0
3IL CONST_8 C9 C8 C7 C6 0.000 0.000 0
3IL CONST_9 C8 C7 C6 C5 0.000 0.000 0
3IL CONST_10 C7 C6 C5 C4 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
3IL chir_01 C13 C10 O14 C15 negativ
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
3IL plan-1 N1 0.020
3IL plan-1 C2 0.020
3IL plan-1 C8 0.020
3IL plan-1 HN1 0.020
3IL plan-1 C3 0.020
3IL plan-1 H2 0.020
3IL plan-1 C9 0.020
3IL plan-1 C15 0.020
3IL plan-1 C4 0.020
3IL plan-1 C5 0.020
3IL plan-1 H4 0.020
3IL plan-1 C6 0.020
3IL plan-1 C7 0.020
3IL plan-1 H5 0.020
3IL plan-1 H6 0.020
3IL plan-1 H7 0.020
3IL plan-2 C10 0.020
3IL plan-2 O11 0.020
3IL plan-2 O12 0.020
3IL plan-2 C13 0.020
# ------------------------------------------------------
|
