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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
2MI 2MI '2-METHYL-1H-INDOLE ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MI
#
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
2MI CAJ C CH3 0.000 0.000 0.000 0.000
2MI HAJ1 H H 0.000 0.353 0.007 0.998
2MI HAJ2 H H 0.000 0.370 -0.857 -0.499
2MI HAJ3 H H 0.000 0.336 0.872 -0.499
2MI CAG C CR5 0.000 -1.507 -0.030 0.000
2MI NAE N NR15 0.000 -2.314 1.073 0.000
2MI HAE H H 0.000 -1.980 2.058 -0.001
2MI CAB C CR56 0.000 -3.636 0.687 0.000
2MI CAA C CR56 0.000 -3.657 -0.720 0.001
2MI CAC C CR15 0.000 -2.255 -1.145 -0.004
2MI HAC H H 0.000 -1.890 -2.164 -0.011
2MI CAF C CR16 0.000 -4.839 1.385 -0.001
2MI HAF H H 0.000 -4.838 2.468 -0.002
2MI CAI C CR16 0.000 -6.031 0.695 -0.001
2MI HAI H H 0.000 -6.967 1.241 -0.002
2MI CAH C CR16 0.000 -6.046 -0.692 0.001
2MI HAH H H 0.000 -6.992 -1.219 0.002
2MI CAD C CR16 0.000 -4.876 -1.399 0.002
2MI HAD H H 0.000 -4.896 -2.482 0.004
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
2MI CAJ n/a CAG START
2MI HAJ1 CAJ . .
2MI HAJ2 CAJ . .
2MI HAJ3 CAJ . .
2MI CAG CAJ NAE .
2MI NAE CAG CAB .
2MI HAE NAE . .
2MI CAB NAE CAF .
2MI CAA CAB CAC .
2MI CAC CAA HAC .
2MI HAC CAC . .
2MI CAF CAB CAI .
2MI HAF CAF . .
2MI CAI CAF CAH .
2MI HAI CAI . .
2MI CAH CAI CAD .
2MI HAH CAH . .
2MI CAD CAH HAD .
2MI HAD CAD . END
2MI CAG CAC . ADD
2MI CAA CAD . 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
2MI CAG CAJ single 1.506 0.020
2MI HAJ1 CAJ single 1.059 0.020
2MI HAJ2 CAJ single 1.059 0.020
2MI HAJ3 CAJ single 1.059 0.020
2MI CAG CAC double 1.387 0.020
2MI NAE CAG single 1.340 0.020
2MI CAC CAA single 1.440 0.020
2MI HAC CAC single 1.083 0.020
2MI CAA CAD single 1.390 0.020
2MI CAA CAB double 1.490 0.020
2MI CAD CAH double 1.390 0.020
2MI HAD CAD single 1.083 0.020
2MI CAH CAI single 1.390 0.020
2MI HAH CAH single 1.083 0.020
2MI CAI CAF double 1.390 0.020
2MI HAI CAI single 1.083 0.020
2MI CAF CAB single 1.390 0.020
2MI HAF CAF single 1.083 0.020
2MI CAB NAE single 1.340 0.020
2MI HAE NAE 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
2MI HAJ1 CAJ HAJ2 109.470 3.000
2MI HAJ1 CAJ HAJ3 109.470 3.000
2MI HAJ2 CAJ HAJ3 109.470 3.000
2MI HAJ1 CAJ CAG 109.470 3.000
2MI HAJ2 CAJ CAG 109.470 3.000
2MI HAJ3 CAJ CAG 109.470 3.000
2MI CAJ CAG NAE 126.000 3.000
2MI CAJ CAG CAC 108.000 3.000
2MI NAE CAG CAC 108.000 3.000
2MI CAG NAE HAE 126.000 3.000
2MI CAG NAE CAB 108.000 3.000
2MI HAE NAE CAB 126.000 3.000
2MI NAE CAB CAA 108.000 3.000
2MI NAE CAB CAF 132.000 3.000
2MI CAA CAB CAF 120.000 3.000
2MI CAB CAA CAC 120.000 3.000
2MI CAB CAA CAD 120.000 3.000
2MI CAC CAA CAD 126.000 3.000
2MI CAA CAC HAC 108.000 3.000
2MI CAA CAC CAG 108.000 3.000
2MI HAC CAC CAG 126.000 3.000
2MI CAB CAF HAF 120.000 3.000
2MI CAB CAF CAI 120.000 3.000
2MI HAF CAF CAI 120.000 3.000
2MI CAF CAI HAI 120.000 3.000
2MI CAF CAI CAH 120.000 3.000
2MI HAI CAI CAH 120.000 3.000
2MI CAI CAH HAH 120.000 3.000
2MI CAI CAH CAD 120.000 3.000
2MI HAH CAH CAD 120.000 3.000
2MI CAH CAD HAD 120.000 3.000
2MI CAH CAD CAA 120.000 3.000
2MI HAD CAD CAA 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
2MI var_1 HAJ3 CAJ CAG NAE -29.939 20.000 1
2MI CONST_1 CAJ CAG CAC CAA 180.000 0.000 0
2MI CONST_2 CAJ CAG NAE CAB 180.000 0.000 0
2MI CONST_3 CAG NAE CAB CAF 180.000 0.000 0
2MI CONST_4 NAE CAB CAA CAC 0.000 0.000 0
2MI CONST_5 CAB CAA CAD CAH 0.000 0.000 0
2MI CONST_6 CAB CAA CAC CAG 0.000 0.000 0
2MI CONST_7 NAE CAB CAF CAI 180.000 0.000 0
2MI CONST_8 CAB CAF CAI CAH 0.000 0.000 0
2MI CONST_9 CAF CAI CAH CAD 0.000 0.000 0
2MI CONST_10 CAI CAH CAD CAA 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
2MI plan-1 CAG 0.020
2MI plan-1 CAJ 0.020
2MI plan-1 CAC 0.020
2MI plan-1 NAE 0.020
2MI plan-1 CAA 0.020
2MI plan-1 HAC 0.020
2MI plan-1 CAD 0.020
2MI plan-1 CAB 0.020
2MI plan-1 CAH 0.020
2MI plan-1 CAI 0.020
2MI plan-1 CAF 0.020
2MI plan-1 HAD 0.020
2MI plan-1 HAH 0.020
2MI plan-1 HAI 0.020
2MI plan-1 HAF 0.020
2MI plan-1 HAE 0.020
# ------------------------------------------------------
|
