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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
GAR GAR 'GLYCINAMIDE RIBONUCLEOTIDE ' non-polymer 31 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAR
#
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
GAR O18 O OP -0.666 0.000 0.000 0.000
GAR P15 P P 0.000 -0.985 1.147 -0.059
GAR O16 O OP -0.666 -1.178 1.570 -1.499
GAR O17 O OP -0.666 -0.451 2.313 0.742
GAR O12 O O2 0.000 -2.396 0.674 0.556
GAR C10 C CH2 0.000 -2.789 -0.496 -0.164
GAR H101 H H 0.000 -2.031 -1.272 -0.038
GAR H102 H H 0.000 -2.889 -0.254 -1.224
GAR C5 C CH1 0.000 -4.131 -0.999 0.375
GAR H5 H H 0.000 -4.066 -1.176 1.457
GAR C1 C CH1 0.000 -4.555 -2.292 -0.356
GAR H1 H H 0.000 -4.082 -2.347 -1.347
GAR O6 O OH1 0.000 -4.219 -3.441 0.423
GAR HO6 H H 0.000 -4.491 -4.240 -0.049
GAR O4 O O2 0.000 -5.178 -0.048 0.082
GAR C3 C CH1 0.000 -6.408 -0.800 0.167
GAR H3 H H 0.000 -6.696 -0.944 1.218
GAR C2 C CH1 0.000 -6.090 -2.159 -0.495
GAR H2 H H 0.000 -6.381 -2.148 -1.554
GAR O8 O OH1 0.000 -6.748 -3.224 0.194
GAR HO8 H H 0.000 -7.705 -3.126 0.098
GAR N19 N NH1 0.000 -7.476 -0.115 -0.565
GAR H19 H H 0.000 -7.552 -0.223 -1.566
GAR C21 C C 0.000 -8.357 0.661 0.099
GAR O22 O O 0.000 -8.265 0.792 1.301
GAR C23 C CH2 0.000 -9.456 1.367 -0.653
GAR H231 H H 0.000 -10.081 0.629 -1.160
GAR H232 H H 0.000 -9.016 2.039 -1.393
GAR N24 N NH2 0.000 -10.274 2.141 0.288
GAR H242 H H 0.000 -10.055 2.140 1.277
GAR H241 H H 0.000 -11.064 2.681 -0.045
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
GAR O18 n/a P15 START
GAR P15 O18 O12 .
GAR O16 P15 . .
GAR O17 P15 . .
GAR O12 P15 C10 .
GAR C10 O12 C5 .
GAR H101 C10 . .
GAR H102 C10 . .
GAR C5 C10 O4 .
GAR H5 C5 . .
GAR C1 C5 O6 .
GAR H1 C1 . .
GAR O6 C1 HO6 .
GAR HO6 O6 . .
GAR O4 C5 C3 .
GAR C3 O4 N19 .
GAR H3 C3 . .
GAR C2 C3 O8 .
GAR H2 C2 . .
GAR O8 C2 HO8 .
GAR HO8 O8 . .
GAR N19 C3 C21 .
GAR H19 N19 . .
GAR C21 N19 C23 .
GAR O22 C21 . .
GAR C23 C21 N24 .
GAR H231 C23 . .
GAR H232 C23 . .
GAR N24 C23 H241 .
GAR H242 N24 . .
GAR H241 N24 . END
GAR C1 C2 . 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
GAR O6 C1 single 1.432 0.020
GAR C1 C2 single 1.524 0.020
GAR C1 C5 single 1.524 0.020
GAR H1 C1 single 1.099 0.020
GAR HO6 O6 single 0.967 0.020
GAR O8 C2 single 1.432 0.020
GAR C2 C3 single 1.524 0.020
GAR H2 C2 single 1.099 0.020
GAR HO8 O8 single 0.967 0.020
GAR C3 O4 single 1.426 0.020
GAR N19 C3 single 1.450 0.020
GAR H3 C3 single 1.099 0.020
GAR O4 C5 single 1.426 0.020
GAR C5 C10 single 1.524 0.020
GAR H5 C5 single 1.099 0.020
GAR C10 O12 single 1.426 0.020
GAR H101 C10 single 1.092 0.020
GAR H102 C10 single 1.092 0.020
GAR O12 P15 single 1.610 0.020
GAR C21 N19 single 1.330 0.020
GAR H19 N19 single 1.010 0.020
GAR O22 C21 double 1.220 0.020
GAR C23 C21 single 1.510 0.020
GAR N24 C23 single 1.450 0.020
GAR H231 C23 single 1.092 0.020
GAR H232 C23 single 1.092 0.020
GAR H241 N24 single 1.010 0.020
GAR H242 N24 single 1.010 0.020
GAR O16 P15 deloc 1.510 0.020
GAR O17 P15 deloc 1.510 0.020
GAR P15 O18 deloc 1.510 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
GAR O18 P15 O16 119.900 3.000
GAR O18 P15 O17 119.900 3.000
GAR O18 P15 O12 108.200 3.000
GAR O16 P15 O17 119.900 3.000
GAR O16 P15 O12 108.200 3.000
GAR O17 P15 O12 108.200 3.000
GAR P15 O12 C10 120.500 3.000
GAR O12 C10 H101 109.470 3.000
GAR O12 C10 H102 109.470 3.000
GAR O12 C10 C5 109.470 3.000
GAR H101 C10 H102 107.900 3.000
GAR H101 C10 C5 109.470 3.000
GAR H102 C10 C5 109.470 3.000
GAR C10 C5 H5 108.340 3.000
GAR C10 C5 C1 111.000 3.000
GAR C10 C5 O4 109.470 3.000
GAR H5 C5 C1 108.340 3.000
GAR H5 C5 O4 109.470 3.000
GAR C1 C5 O4 109.470 3.000
GAR C5 C1 H1 108.340 3.000
GAR C5 C1 O6 109.470 3.000
GAR C5 C1 C2 111.000 3.000
GAR H1 C1 O6 109.470 3.000
GAR H1 C1 C2 108.340 3.000
GAR O6 C1 C2 109.470 3.000
GAR C1 O6 HO6 109.470 3.000
GAR C5 O4 C3 111.800 3.000
GAR O4 C3 H3 109.470 3.000
GAR O4 C3 C2 109.470 3.000
GAR O4 C3 N19 109.500 3.000
GAR H3 C3 C2 108.340 3.000
GAR H3 C3 N19 108.550 3.000
GAR C2 C3 N19 110.000 3.000
GAR C3 C2 H2 108.340 3.000
GAR C3 C2 O8 109.470 3.000
GAR C3 C2 C1 111.000 3.000
GAR H2 C2 O8 109.470 3.000
GAR H2 C2 C1 108.340 3.000
GAR O8 C2 C1 109.470 3.000
GAR C2 O8 HO8 109.470 3.000
GAR C3 N19 H19 118.500 3.000
GAR C3 N19 C21 121.500 3.000
GAR H19 N19 C21 120.000 3.000
GAR N19 C21 O22 123.000 3.000
GAR N19 C21 C23 116.500 3.000
GAR O22 C21 C23 120.500 3.000
GAR C21 C23 H231 109.470 3.000
GAR C21 C23 H232 109.470 3.000
GAR C21 C23 N24 111.600 3.000
GAR H231 C23 H232 107.900 3.000
GAR H231 C23 N24 109.470 3.000
GAR H232 C23 N24 109.470 3.000
GAR C23 N24 H242 120.000 3.000
GAR C23 N24 H241 120.000 3.000
GAR H242 N24 H241 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
GAR var_1 O18 P15 O12 C10 -55.000 20.000 1
GAR var_2 P15 O12 C10 C5 -179.974 20.000 1
GAR var_3 O12 C10 C5 O4 66.448 20.000 3
GAR var_4 C10 C5 C1 O6 90.000 20.000 3
GAR var_5 C5 C1 C2 C3 0.000 20.000 3
GAR var_6 C5 C1 O6 HO6 -179.984 20.000 1
GAR var_7 C10 C5 O4 C3 150.000 20.000 1
GAR var_8 C5 O4 C3 N19 -150.000 20.000 1
GAR var_9 O4 C3 C2 O8 150.000 20.000 3
GAR var_10 C3 C2 O8 HO8 65.256 20.000 1
GAR var_11 O4 C3 N19 C21 -97.985 20.000 3
GAR CONST_1 C3 N19 C21 C23 180.000 0.000 0
GAR var_12 N19 C21 C23 N24 -179.977 20.000 3
GAR var_13 C21 C23 N24 H241 -179.941 20.000 1
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
GAR chir_01 C1 O6 C2 C5 negativ
GAR chir_02 C2 C1 O8 C3 negativ
GAR chir_03 C3 C2 O4 N19 negativ
GAR chir_04 C5 C1 O4 C10 positiv
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
GAR plan-1 N19 0.020
GAR plan-1 C3 0.020
GAR plan-1 C21 0.020
GAR plan-1 H19 0.020
GAR plan-2 C21 0.020
GAR plan-2 N19 0.020
GAR plan-2 O22 0.020
GAR plan-2 C23 0.020
GAR plan-2 H19 0.020
GAR plan-3 N24 0.020
GAR plan-3 C23 0.020
GAR plan-3 H241 0.020
GAR plan-3 H242 0.020
# ------------------------------------------------------
|
