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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
MIB MIB '(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3' non-polymer 28 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIB
#
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
MIB O1 O O 0.000 0.000 0.000 0.000
MIB CO C C 0.000 -0.451 1.129 0.000
MIB CM C CH3 0.000 0.482 2.313 0.000
MIB HM3 H H 0.000 1.380 2.056 -0.500
MIB HM2 H H 0.000 0.022 3.127 -0.499
MIB HM1 H H 0.000 0.702 2.591 0.998
MIB CA C C1 0.000 -1.839 1.330 0.000
MIB HA H H 0.000 -2.238 2.331 0.000
MIB CB C C1 0.000 -2.681 0.261 0.000
MIB HB H H 0.000 -2.282 -0.739 0.000
MIB CG C CR5 0.000 -4.084 0.464 0.000
MIB CD2 C CR56 0.000 -5.131 -0.577 -0.001
MIB CE3 C CR16 0.000 -5.106 -1.969 0.000
MIB HE3 H H 0.000 -4.160 -2.497 0.001
MIB CZ3 C CR16 0.000 -6.292 -2.671 0.000
MIB HZ3 H H 0.000 -6.277 -3.754 0.001
MIB CH2 C CR16 0.000 -7.503 -1.998 -0.001
MIB HH2 H H 0.000 -8.429 -2.561 -0.001
MIB CZ2 C CR16 0.000 -7.542 -0.620 -0.002
MIB HZ2 H H 0.000 -8.494 -0.105 -0.008
MIB CE2 C CR56 0.000 -6.356 0.107 0.005
MIB NE1 N NR5 0.000 -6.082 1.460 -0.001
MIB CN1 C CH3 0.000 -7.097 2.517 -0.001
MIB HN3 H H 0.000 -7.961 2.170 0.499
MIB HN2 H H 0.000 -6.714 3.367 0.498
MIB HN1 H H 0.000 -7.338 2.768 -0.999
MIB CD1 C CR15 0.000 -4.745 1.675 0.000
MIB HD1 H H 0.000 -4.268 2.647 0.001
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
MIB O1 n/a CO START
MIB CO O1 CA .
MIB CM CO HM1 .
MIB HM3 CM . .
MIB HM2 CM . .
MIB HM1 CM . .
MIB CA CO CB .
MIB HA CA . .
MIB CB CA CG .
MIB HB CB . .
MIB CG CB CD2 .
MIB CD2 CG CE3 .
MIB CE3 CD2 CZ3 .
MIB HE3 CE3 . .
MIB CZ3 CE3 CH2 .
MIB HZ3 CZ3 . .
MIB CH2 CZ3 CZ2 .
MIB HH2 CH2 . .
MIB CZ2 CH2 CE2 .
MIB HZ2 CZ2 . .
MIB CE2 CZ2 NE1 .
MIB NE1 CE2 CD1 .
MIB CN1 NE1 HN1 .
MIB HN3 CN1 . .
MIB HN2 CN1 . .
MIB HN1 CN1 . .
MIB CD1 NE1 HD1 .
MIB HD1 CD1 . END
MIB CG CD1 . ADD
MIB CD2 CE2 . 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
MIB CO O1 double 1.220 0.020
MIB CM CO single 1.500 0.020
MIB CA CO single 1.475 0.020
MIB HM1 CM single 1.059 0.020
MIB HM2 CM single 1.059 0.020
MIB HM3 CM single 1.059 0.020
MIB CB CA double 1.330 0.020
MIB HA CA single 1.077 0.020
MIB CG CB single 1.483 0.020
MIB HB CB single 1.077 0.020
MIB CG CD1 double 1.387 0.020
MIB CD2 CG single 1.490 0.020
MIB CD1 NE1 single 1.337 0.020
MIB HD1 CD1 single 1.083 0.020
MIB CD2 CE2 single 1.490 0.020
MIB CE3 CD2 double 1.390 0.020
MIB CN1 NE1 single 1.485 0.020
MIB NE1 CE2 single 1.337 0.020
MIB HN1 CN1 single 1.059 0.020
MIB HN2 CN1 single 1.059 0.020
MIB HN3 CN1 single 1.059 0.020
MIB CE2 CZ2 double 1.390 0.020
MIB CZ3 CE3 single 1.390 0.020
MIB HE3 CE3 single 1.083 0.020
MIB CZ2 CH2 single 1.390 0.020
MIB HZ2 CZ2 single 1.083 0.020
MIB CH2 CZ3 double 1.390 0.020
MIB HZ3 CZ3 single 1.083 0.020
MIB HH2 CH2 single 1.083 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
MIB O1 CO CM 123.000 3.000
MIB O1 CO CA 120.500 3.000
MIB CM CO CA 120.000 3.000
MIB CO CM HM3 109.470 3.000
MIB CO CM HM2 109.470 3.000
MIB CO CM HM1 109.470 3.000
MIB HM3 CM HM2 109.470 3.000
MIB HM3 CM HM1 109.470 3.000
MIB HM2 CM HM1 109.470 3.000
MIB CO CA HA 120.000 3.000
MIB CO CA CB 120.000 3.000
MIB HA CA CB 120.000 3.000
MIB CA CB HB 120.000 3.000
MIB CA CB CG 120.000 3.000
MIB HB CB CG 120.000 3.000
MIB CB CG CD2 108.000 3.000
MIB CB CG CD1 108.000 3.000
MIB CD2 CG CD1 108.000 3.000
MIB CG CD2 CE3 126.000 3.000
MIB CG CD2 CE2 108.000 3.000
MIB CE3 CD2 CE2 120.000 3.000
MIB CD2 CE3 HE3 120.000 3.000
MIB CD2 CE3 CZ3 120.000 3.000
MIB HE3 CE3 CZ3 120.000 3.000
MIB CE3 CZ3 HZ3 120.000 3.000
MIB CE3 CZ3 CH2 120.000 3.000
MIB HZ3 CZ3 CH2 120.000 3.000
MIB CZ3 CH2 HH2 120.000 3.000
MIB CZ3 CH2 CZ2 120.000 3.000
MIB HH2 CH2 CZ2 120.000 3.000
MIB CH2 CZ2 HZ2 120.000 3.000
MIB CH2 CZ2 CE2 120.000 3.000
MIB HZ2 CZ2 CE2 120.000 3.000
MIB CZ2 CE2 NE1 132.000 3.000
MIB CZ2 CE2 CD2 120.000 3.000
MIB NE1 CE2 CD2 108.000 3.000
MIB CE2 NE1 CN1 126.000 3.000
MIB CE2 NE1 CD1 108.000 3.000
MIB CN1 NE1 CD1 126.000 3.000
MIB NE1 CN1 HN3 109.470 3.000
MIB NE1 CN1 HN2 109.470 3.000
MIB NE1 CN1 HN1 109.470 3.000
MIB HN3 CN1 HN2 109.470 3.000
MIB HN3 CN1 HN1 109.470 3.000
MIB HN2 CN1 HN1 109.470 3.000
MIB NE1 CD1 HD1 126.000 3.000
MIB NE1 CD1 CG 108.000 3.000
MIB HD1 CD1 CG 126.000 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
MIB var_1 O1 CO CM HM1 -89.966 20.000 1
MIB var_2 O1 CO CA CB 0.000 20.000 1
MIB CONST_1 CO CA CB CG 180.000 0.000 0
MIB var_3 CA CB CG CD2 179.951 20.000 1
MIB CONST_2 CB CG CD1 NE1 180.000 0.000 0
MIB CONST_3 CB CG CD2 CE3 0.000 0.000 0
MIB CONST_4 CG CD2 CE2 CZ2 180.000 0.000 0
MIB CONST_5 CG CD2 CE3 CZ3 180.000 0.000 0
MIB CONST_6 CD2 CE3 CZ3 CH2 0.000 0.000 0
MIB CONST_7 CE3 CZ3 CH2 CZ2 0.000 0.000 0
MIB CONST_8 CZ3 CH2 CZ2 CE2 0.000 0.000 0
MIB CONST_9 CH2 CZ2 CE2 NE1 180.000 0.000 0
MIB CONST_10 CZ2 CE2 NE1 CD1 180.000 0.000 0
MIB var_4 CE2 NE1 CN1 HN1 -90.262 20.000 1
MIB CONST_11 CE2 NE1 CD1 CG 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
MIB plan-1 CO 0.020
MIB plan-1 O1 0.020
MIB plan-1 CM 0.020
MIB plan-1 CA 0.020
MIB plan-1 HA 0.020
MIB plan-2 CA 0.020
MIB plan-2 CO 0.020
MIB plan-2 CB 0.020
MIB plan-2 HA 0.020
MIB plan-2 CG 0.020
MIB plan-2 HB 0.020
MIB plan-3 CG 0.020
MIB plan-3 CB 0.020
MIB plan-3 CD1 0.020
MIB plan-3 CD2 0.020
MIB plan-3 NE1 0.020
MIB plan-3 HD1 0.020
MIB plan-3 CE2 0.020
MIB plan-3 CE3 0.020
MIB plan-3 CZ2 0.020
MIB plan-3 CZ3 0.020
MIB plan-3 CH2 0.020
MIB plan-3 CN1 0.020
MIB plan-3 HE3 0.020
MIB plan-3 HZ2 0.020
MIB plan-3 HZ3 0.020
MIB plan-3 HH2 0.020
MIB plan-3 HB 0.020
# ------------------------------------------------------
|
