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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
NO1 NO1 '4-(hydroxymethyl)-3-methyl-1H-indole' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NO1
#
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
NO1 OXT O OC -0.500 0.000 0.000 0.000
NO1 C C C 0.000 -1.058 -0.667 0.006
NO1 O O OC -0.500 -1.009 -1.917 0.010
NO1 CD1 C CR5 0.000 -2.358 0.016 0.004
NO1 NE1 N NR15 0.000 -2.544 1.385 0.001
NO1 HE1 H H 0.000 -1.787 2.099 -0.001
NO1 CE2 C CR56 0.000 -3.892 1.650 -0.001
NO1 CZ2 C CR16 0.000 -4.632 2.829 -0.003
NO1 HZ2 H H 0.000 -4.126 3.787 -0.004
NO1 CH2 C CR16 0.000 -6.008 2.775 -0.003
NO1 HH2 H H 0.000 -6.581 3.694 0.011
NO1 CZ3 C CR16 0.000 -6.668 1.552 -0.020
NO1 HZ3 H H 0.000 -7.750 1.528 -0.040
NO1 CE3 C CR6 0.000 -5.965 0.383 -0.012
NO1 CF C CH2 0.000 -6.693 -0.936 -0.013
NO1 HF1C H H 0.000 -6.422 -1.501 0.882
NO1 HF2C H H 0.000 -6.413 -1.506 -0.901
NO1 OH O OH1 0.000 -8.103 -0.702 -0.021
NO1 HH H H 0.000 -8.570 -1.548 -0.022
NO1 CD2 C CR56 0.000 -4.565 0.412 -0.004
NO1 CG C CR5 0.000 -3.571 -0.597 0.005
NO1 CB C CH3 0.000 -3.816 -2.084 0.008
NO1 HB3C H H 0.000 -4.726 -2.294 -0.492
NO1 HB2C H H 0.000 -3.019 -2.574 -0.489
NO1 HB1C H H 0.000 -3.874 -2.431 1.007
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
NO1 OXT n/a C START
NO1 C OXT CD1 .
NO1 O C . .
NO1 CD1 C NE1 .
NO1 NE1 CD1 CE2 .
NO1 HE1 NE1 . .
NO1 CE2 NE1 CZ2 .
NO1 CZ2 CE2 CH2 .
NO1 HZ2 CZ2 . .
NO1 CH2 CZ2 CZ3 .
NO1 HH2 CH2 . .
NO1 CZ3 CH2 CE3 .
NO1 HZ3 CZ3 . .
NO1 CE3 CZ3 CD2 .
NO1 CF CE3 OH .
NO1 HF1C CF . .
NO1 HF2C CF . .
NO1 OH CF HH .
NO1 HH OH . .
NO1 CD2 CE3 CG .
NO1 CG CD2 CB .
NO1 CB CG HB1C .
NO1 HB3C CB . .
NO1 HB2C CB . .
NO1 HB1C CB . END
NO1 CG CD1 . ADD
NO1 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
NO1 O C deloc 1.250 0.020
NO1 CD1 C single 1.490 0.020
NO1 CB CG single 1.506 0.020
NO1 CG CD1 double 1.490 0.020
NO1 CG CD2 single 1.490 0.020
NO1 NE1 CD1 single 1.340 0.020
NO1 CE2 NE1 single 1.340 0.020
NO1 CD2 CE2 single 1.490 0.020
NO1 CD2 CE3 double 1.490 0.020
NO1 CZ2 CE2 double 1.390 0.020
NO1 CE3 CZ3 single 1.390 0.020
NO1 CF CE3 single 1.511 0.020
NO1 CH2 CZ2 single 1.390 0.020
NO1 CZ3 CH2 double 1.390 0.020
NO1 OH CF single 1.432 0.020
NO1 C OXT deloc 1.250 0.020
NO1 HB1C CB single 1.059 0.020
NO1 HB2C CB single 1.059 0.020
NO1 HB3C CB single 1.059 0.020
NO1 HE1 NE1 single 1.040 0.020
NO1 HZ2 CZ2 single 1.083 0.020
NO1 HZ3 CZ3 single 1.083 0.020
NO1 HF1C CF single 1.092 0.020
NO1 HF2C CF single 1.092 0.020
NO1 HH2 CH2 single 1.083 0.020
NO1 HH OH single 0.967 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
NO1 OXT C O 123.000 3.000
NO1 OXT C CD1 120.000 3.000
NO1 O C CD1 120.000 3.000
NO1 C CD1 NE1 126.000 3.000
NO1 C CD1 CG 117.000 3.000
NO1 NE1 CD1 CG 108.000 3.000
NO1 CD1 NE1 HE1 126.000 3.000
NO1 CD1 NE1 CE2 108.000 3.000
NO1 HE1 NE1 CE2 126.000 3.000
NO1 NE1 CE2 CZ2 132.000 3.000
NO1 NE1 CE2 CD2 108.000 3.000
NO1 CZ2 CE2 CD2 120.000 3.000
NO1 CE2 CZ2 HZ2 120.000 3.000
NO1 CE2 CZ2 CH2 120.000 3.000
NO1 HZ2 CZ2 CH2 120.000 3.000
NO1 CZ2 CH2 HH2 120.000 3.000
NO1 CZ2 CH2 CZ3 120.000 3.000
NO1 HH2 CH2 CZ3 120.000 3.000
NO1 CH2 CZ3 HZ3 120.000 3.000
NO1 CH2 CZ3 CE3 120.000 3.000
NO1 HZ3 CZ3 CE3 120.000 3.000
NO1 CZ3 CE3 CF 120.000 3.000
NO1 CZ3 CE3 CD2 120.000 3.000
NO1 CF CE3 CD2 120.000 3.000
NO1 CE3 CF HF1C 109.470 3.000
NO1 CE3 CF HF2C 109.470 3.000
NO1 CE3 CF OH 109.500 3.000
NO1 HF1C CF HF2C 107.900 3.000
NO1 HF1C CF OH 109.470 3.000
NO1 HF2C CF OH 109.470 3.000
NO1 CF OH HH 109.470 3.000
NO1 CE3 CD2 CG 132.000 3.000
NO1 CE3 CD2 CE2 120.000 3.000
NO1 CG CD2 CE2 108.000 3.000
NO1 CD2 CG CB 108.000 3.000
NO1 CD2 CG CD1 108.000 3.000
NO1 CB CG CD1 126.000 3.000
NO1 CG CB HB3C 109.470 3.000
NO1 CG CB HB2C 109.470 3.000
NO1 CG CB HB1C 109.470 3.000
NO1 HB3C CB HB2C 109.470 3.000
NO1 HB3C CB HB1C 109.470 3.000
NO1 HB2C CB HB1C 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
NO1 var_1 OXT C CD1 NE1 -0.290 20.000 1
NO1 CONST_1 C CD1 NE1 CE2 180.000 0.000 0
NO1 CONST_2 CD1 NE1 CE2 CZ2 180.000 0.000 0
NO1 CONST_3 NE1 CE2 CZ2 CH2 180.000 0.000 0
NO1 CONST_4 CE2 CZ2 CH2 CZ3 0.000 0.000 0
NO1 CONST_5 CZ2 CH2 CZ3 CE3 0.000 0.000 0
NO1 CONST_6 CH2 CZ3 CE3 CD2 0.000 0.000 0
NO1 var_2 CZ3 CE3 CF OH -0.037 20.000 2
NO1 var_3 CE3 CF OH HH 179.975 20.000 1
NO1 CONST_7 CZ3 CE3 CD2 CG 180.000 0.000 0
NO1 CONST_8 CE3 CD2 CE2 NE1 180.000 0.000 0
NO1 CONST_9 CE3 CD2 CG CB 0.000 0.000 0
NO1 CONST_10 CD2 CG CD1 C 180.000 0.000 0
NO1 var_4 CD2 CG CB HB1C -90.273 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
NO1 plan-1 C 0.020
NO1 plan-1 O 0.020
NO1 plan-1 OXT 0.020
NO1 plan-1 CD1 0.020
NO1 plan-2 CG 0.020
NO1 plan-2 CB 0.020
NO1 plan-2 CD1 0.020
NO1 plan-2 CD2 0.020
NO1 plan-2 NE1 0.020
NO1 plan-2 C 0.020
NO1 plan-2 CE2 0.020
NO1 plan-2 HE1 0.020
NO1 plan-2 CE3 0.020
NO1 plan-2 CZ2 0.020
NO1 plan-2 CZ3 0.020
NO1 plan-2 CH2 0.020
NO1 plan-2 CF 0.020
NO1 plan-2 HZ2 0.020
NO1 plan-2 HZ3 0.020
NO1 plan-2 HH2 0.020
# ------------------------------------------------------
|
