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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
OAI OAI '6-(OXALYL-AMINO)-1H-INDOLE-5-CARBOXY' non-polymer 24 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OAI
#
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
OAI O20 O OC -0.500 0.000 0.000 0.000
OAI C18 C C 0.000 -1.202 -0.024 -0.344
OAI O19 O OC -0.500 -1.505 -0.031 -1.558
OAI C4 C CR6 0.000 -2.261 -0.043 0.680
OAI C3 C CR6 0.000 -3.610 -0.183 0.295
OAI N12 N NH1 0.000 -3.936 -0.308 -1.051
OAI H12 H H 0.000 -3.375 -0.891 -1.654
OAI C13 C C 0.000 -5.001 0.350 -1.550
OAI O17 O O 0.000 -5.615 1.128 -0.850
OAI C14 C C 0.000 -5.425 0.122 -2.963
OAI O16 O OC -0.500 -6.414 0.733 -3.426
OAI O15 O OC -0.500 -4.792 -0.680 -3.684
OAI C2 C CR16 0.000 -4.607 -0.202 1.250
OAI H2 H H 0.000 -5.641 -0.314 0.949
OAI C5 C CR16 0.000 -1.931 0.088 2.026
OAI H5 H H 0.000 -0.896 0.204 2.324
OAI C6 C CR56 0.000 -2.937 0.067 2.985
OAI C9 C CR15 0.000 -2.947 0.171 4.448
OAI H9 H H 0.000 -2.084 0.292 5.091
OAI C10 C CR15 0.000 -4.227 0.088 4.839
OAI H10 H H 0.000 -4.567 0.133 5.866
OAI N11 N NR15 0.000 -5.040 -0.061 3.747
OAI H11 H H 0.000 -6.076 -0.150 3.782
OAI C1 C CR56 0.000 -4.285 -0.078 2.598
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
OAI O20 n/a C18 START
OAI C18 O20 C4 .
OAI O19 C18 . .
OAI C4 C18 C5 .
OAI C3 C4 C2 .
OAI N12 C3 C13 .
OAI H12 N12 . .
OAI C13 N12 C14 .
OAI O17 C13 . .
OAI C14 C13 O15 .
OAI O16 C14 . .
OAI O15 C14 . .
OAI C2 C3 H2 .
OAI H2 C2 . .
OAI C5 C4 C6 .
OAI H5 C5 . .
OAI C6 C5 C9 .
OAI C9 C6 C10 .
OAI H9 C9 . .
OAI C10 C9 N11 .
OAI H10 C10 . .
OAI N11 C10 C1 .
OAI H11 N11 . .
OAI C1 N11 . END
OAI C1 C2 . ADD
OAI C1 C6 . 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
OAI C1 C2 single 1.390 0.020
OAI C1 C6 double 1.490 0.020
OAI C1 N11 single 1.340 0.020
OAI C2 C3 double 1.390 0.020
OAI H2 C2 single 1.083 0.020
OAI C3 C4 single 1.487 0.020
OAI N12 C3 single 1.350 0.020
OAI C5 C4 double 1.390 0.020
OAI C4 C18 single 1.500 0.020
OAI C6 C5 single 1.390 0.020
OAI H5 C5 single 1.083 0.020
OAI C9 C6 single 1.440 0.020
OAI C10 C9 double 1.380 0.020
OAI H9 C9 single 1.083 0.020
OAI N11 C10 single 1.350 0.020
OAI H10 C10 single 1.083 0.020
OAI H11 N11 single 1.040 0.020
OAI C13 N12 single 1.330 0.020
OAI H12 N12 single 1.010 0.020
OAI C14 C13 single 1.460 0.020
OAI O17 C13 double 1.220 0.020
OAI O15 C14 deloc 1.250 0.020
OAI O16 C14 deloc 1.250 0.020
OAI O19 C18 deloc 1.250 0.020
OAI C18 O20 deloc 1.250 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
OAI O20 C18 O19 123.000 3.000
OAI O20 C18 C4 120.000 3.000
OAI O19 C18 C4 120.000 3.000
OAI C18 C4 C3 120.000 3.000
OAI C18 C4 C5 120.000 3.000
OAI C3 C4 C5 120.000 3.000
OAI C4 C3 N12 120.000 3.000
OAI C4 C3 C2 120.000 3.000
OAI N12 C3 C2 120.000 3.000
OAI C3 N12 H12 120.000 3.000
OAI C3 N12 C13 120.000 3.000
OAI H12 N12 C13 120.000 3.000
OAI N12 C13 O17 123.000 3.000
OAI N12 C13 C14 120.000 3.000
OAI O17 C13 C14 120.500 3.000
OAI C13 C14 O16 120.000 3.000
OAI C13 C14 O15 120.000 3.000
OAI O16 C14 O15 123.000 3.000
OAI C3 C2 H2 120.000 3.000
OAI C3 C2 C1 120.000 3.000
OAI H2 C2 C1 120.000 3.000
OAI C4 C5 H5 120.000 3.000
OAI C4 C5 C6 120.000 3.000
OAI H5 C5 C6 120.000 3.000
OAI C5 C6 C9 126.000 3.000
OAI C5 C6 C1 120.000 3.000
OAI C9 C6 C1 120.000 3.000
OAI C6 C9 H9 108.000 3.000
OAI C6 C9 C10 108.000 3.000
OAI H9 C9 C10 126.000 3.000
OAI C9 C10 H10 126.000 3.000
OAI C9 C10 N11 108.000 3.000
OAI H10 C10 N11 126.000 3.000
OAI C10 N11 H11 126.000 3.000
OAI C10 N11 C1 108.000 3.000
OAI H11 N11 C1 126.000 3.000
OAI N11 C1 C2 132.000 3.000
OAI N11 C1 C6 108.000 3.000
OAI C2 C1 C6 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
OAI var_1 O20 C18 C4 C5 5.826 20.000 1
OAI CONST_1 C18 C4 C3 C2 180.000 0.000 0
OAI var_2 C4 C3 N12 C13 -138.204 20.000 1
OAI CONST_2 C3 N12 C13 C14 180.000 0.000 0
OAI var_3 N12 C13 C14 O15 0.049 20.000 1
OAI CONST_3 C4 C3 C2 C1 0.000 0.000 0
OAI CONST_4 C18 C4 C5 C6 180.000 0.000 0
OAI CONST_5 C4 C5 C6 C9 180.000 0.000 0
OAI CONST_6 C5 C6 C9 C10 180.000 0.000 0
OAI CONST_7 C6 C9 C10 N11 0.000 0.000 0
OAI CONST_8 C9 C10 N11 C1 0.000 0.000 0
OAI CONST_9 C10 N11 C1 C2 180.000 0.000 0
OAI CONST_10 N11 C1 C2 C3 180.000 0.000 0
OAI CONST_11 N11 C1 C6 C5 180.000 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
OAI plan-1 C1 0.020
OAI plan-1 C2 0.020
OAI plan-1 C6 0.020
OAI plan-1 N11 0.020
OAI plan-1 C9 0.020
OAI plan-1 C10 0.020
OAI plan-1 C3 0.020
OAI plan-1 H2 0.020
OAI plan-1 C4 0.020
OAI plan-1 C5 0.020
OAI plan-1 N12 0.020
OAI plan-1 C18 0.020
OAI plan-1 H5 0.020
OAI plan-1 H9 0.020
OAI plan-1 H10 0.020
OAI plan-1 H11 0.020
OAI plan-1 H12 0.020
OAI plan-2 N12 0.020
OAI plan-2 C3 0.020
OAI plan-2 C13 0.020
OAI plan-2 H12 0.020
OAI plan-3 C13 0.020
OAI plan-3 N12 0.020
OAI plan-3 C14 0.020
OAI plan-3 O17 0.020
OAI plan-3 H12 0.020
OAI plan-4 C14 0.020
OAI plan-4 C13 0.020
OAI plan-4 O15 0.020
OAI plan-4 O16 0.020
OAI plan-5 C18 0.020
OAI plan-5 C4 0.020
OAI plan-5 O19 0.020
OAI plan-5 O20 0.020
# ------------------------------------------------------
|
