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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
GAT GAT '4'-AMINOPHENYL-ALPHA-D-GALACTOPYRANO' non-polymer 36 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAT
#
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
GAT O6 O OH1 0.000 0.000 0.000 0.000
GAT HO6 H H 0.000 0.964 0.075 -0.012
GAT C6 C CH2 0.000 -0.483 -0.135 -1.337
GAT H61 H H 0.000 -0.051 -1.030 -1.790
GAT H62 H H 0.000 -0.191 0.742 -1.918
GAT C5 C CH1 0.000 -2.008 -0.254 -1.319
GAT H5 H H 0.000 -2.298 -1.136 -0.732
GAT C4 C CH1 0.000 -2.523 -0.406 -2.753
GAT H4 H H 0.000 -2.073 -1.298 -3.212
GAT O4 O OH1 0.000 -2.170 0.750 -3.512
GAT HO4 H H 0.000 -2.496 0.652 -4.417
GAT C3 C CH1 0.000 -4.046 -0.558 -2.723
GAT H3 H H 0.000 -4.313 -1.504 -2.230
GAT O3 O OH1 0.000 -4.555 -0.552 -4.057
GAT HO3 H H 0.000 -5.517 -0.648 -4.035
GAT C2 C CH1 0.000 -4.639 0.615 -1.938
GAT H2 H H 0.000 -4.463 1.551 -2.486
GAT O2 O OH1 0.000 -6.045 0.417 -1.770
GAT HO2 H H 0.000 -6.417 1.160 -1.275
GAT O5 O O2 0.000 -2.568 0.916 -0.726
GAT C1 C CH1 0.000 -3.967 0.691 -0.565
GAT H1 H H 0.000 -4.406 1.516 0.012
GAT O1 O O2 0.000 -4.172 -0.538 0.132
GAT C7 C CR6 0.000 -3.848 -0.311 1.433
GAT C12 C CR16 0.000 -4.059 -1.299 2.383
GAT H12 H H 0.000 -4.486 -2.250 2.090
GAT C11 C CR16 0.000 -3.723 -1.071 3.704
GAT H11 H H 0.000 -3.879 -1.846 4.444
GAT C10 C CR6 0.000 -3.187 0.152 4.082
GAT N1 N NH2 0.000 -2.854 0.385 5.420
GAT HN12 H H 0.000 -2.457 1.277 5.711
GAT HN11 H H 0.000 -3.003 -0.332 6.127
GAT C9 C CR16 0.000 -2.977 1.140 3.130
GAT H9 H H 0.000 -2.555 2.094 3.423
GAT C8 C CR16 0.000 -3.306 0.909 1.809
GAT H8 H H 0.000 -3.141 1.680 1.066
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
GAT O6 n/a C6 START
GAT HO6 O6 . .
GAT C6 O6 C5 .
GAT H61 C6 . .
GAT H62 C6 . .
GAT C5 C6 O5 .
GAT H5 C5 . .
GAT C4 C5 C3 .
GAT H4 C4 . .
GAT O4 C4 HO4 .
GAT HO4 O4 . .
GAT C3 C4 C2 .
GAT H3 C3 . .
GAT O3 C3 HO3 .
GAT HO3 O3 . .
GAT C2 C3 O2 .
GAT H2 C2 . .
GAT O2 C2 HO2 .
GAT HO2 O2 . .
GAT O5 C5 C1 .
GAT C1 O5 O1 .
GAT H1 C1 . .
GAT O1 C1 C7 .
GAT C7 O1 C12 .
GAT C12 C7 C11 .
GAT H12 C12 . .
GAT C11 C12 C10 .
GAT H11 C11 . .
GAT C10 C11 C9 .
GAT N1 C10 HN11 .
GAT HN12 N1 . .
GAT HN11 N1 . .
GAT C9 C10 C8 .
GAT H9 C9 . .
GAT C8 C9 H8 .
GAT H8 C8 . END
GAT C1 C2 . ADD
GAT C7 C8 . 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
GAT C1 C2 single 1.524 0.020
GAT O1 C1 single 1.426 0.020
GAT C1 O5 single 1.426 0.020
GAT H1 C1 single 1.099 0.020
GAT C2 C3 single 1.524 0.020
GAT O2 C2 single 1.432 0.020
GAT H2 C2 single 1.099 0.020
GAT C3 C4 single 1.524 0.020
GAT O3 C3 single 1.432 0.020
GAT H3 C3 single 1.099 0.020
GAT C4 C5 single 1.524 0.020
GAT O4 C4 single 1.432 0.020
GAT H4 C4 single 1.099 0.020
GAT C5 C6 single 1.524 0.020
GAT O5 C5 single 1.426 0.020
GAT H5 C5 single 1.099 0.020
GAT C6 O6 single 1.432 0.020
GAT H61 C6 single 1.092 0.020
GAT H62 C6 single 1.092 0.020
GAT C7 C8 double 1.390 0.020
GAT C12 C7 single 1.390 0.020
GAT C7 O1 single 1.370 0.020
GAT C8 C9 single 1.390 0.020
GAT H8 C8 single 1.083 0.020
GAT C9 C10 double 1.390 0.020
GAT H9 C9 single 1.083 0.020
GAT C10 C11 single 1.390 0.020
GAT N1 C10 single 1.355 0.020
GAT C11 C12 double 1.390 0.020
GAT H11 C11 single 1.083 0.020
GAT H12 C12 single 1.083 0.020
GAT HN11 N1 single 1.010 0.020
GAT HN12 N1 single 1.010 0.020
GAT HO2 O2 single 0.967 0.020
GAT HO3 O3 single 0.967 0.020
GAT HO4 O4 single 0.967 0.020
GAT HO6 O6 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
GAT HO6 O6 C6 109.470 3.000
GAT O6 C6 H61 109.470 3.000
GAT O6 C6 H62 109.470 3.000
GAT O6 C6 C5 109.470 3.000
GAT H61 C6 H62 107.900 3.000
GAT H61 C6 C5 109.470 3.000
GAT H62 C6 C5 109.470 3.000
GAT C6 C5 H5 108.340 3.000
GAT C6 C5 C4 111.000 3.000
GAT C6 C5 O5 109.470 3.000
GAT H5 C5 C4 108.340 3.000
GAT H5 C5 O5 109.470 3.000
GAT C4 C5 O5 109.470 3.000
GAT C5 C4 H4 108.340 3.000
GAT C5 C4 O4 109.470 3.000
GAT C5 C4 C3 111.000 3.000
GAT H4 C4 O4 109.470 3.000
GAT H4 C4 C3 108.340 3.000
GAT O4 C4 C3 109.470 3.000
GAT C4 O4 HO4 109.470 3.000
GAT C4 C3 H3 108.340 3.000
GAT C4 C3 O3 109.470 3.000
GAT C4 C3 C2 111.000 3.000
GAT H3 C3 O3 109.470 3.000
GAT H3 C3 C2 108.340 3.000
GAT O3 C3 C2 109.470 3.000
GAT C3 O3 HO3 109.470 3.000
GAT C3 C2 H2 108.340 3.000
GAT C3 C2 O2 109.470 3.000
GAT C3 C2 C1 111.000 3.000
GAT H2 C2 O2 109.470 3.000
GAT H2 C2 C1 108.340 3.000
GAT O2 C2 C1 109.470 3.000
GAT C2 O2 HO2 109.470 3.000
GAT C5 O5 C1 111.800 3.000
GAT O5 C1 H1 109.470 3.000
GAT O5 C1 O1 109.470 3.000
GAT O5 C1 C2 109.470 3.000
GAT H1 C1 O1 109.470 3.000
GAT H1 C1 C2 108.340 3.000
GAT O1 C1 C2 109.470 3.000
GAT C1 O1 C7 120.000 3.000
GAT O1 C7 C12 120.000 3.000
GAT O1 C7 C8 120.000 3.000
GAT C12 C7 C8 120.000 3.000
GAT C7 C12 H12 120.000 3.000
GAT C7 C12 C11 120.000 3.000
GAT H12 C12 C11 120.000 3.000
GAT C12 C11 H11 120.000 3.000
GAT C12 C11 C10 120.000 3.000
GAT H11 C11 C10 120.000 3.000
GAT C11 C10 N1 120.000 3.000
GAT C11 C10 C9 120.000 3.000
GAT N1 C10 C9 120.000 3.000
GAT C10 N1 HN12 120.000 3.000
GAT C10 N1 HN11 120.000 3.000
GAT HN12 N1 HN11 120.000 3.000
GAT C10 C9 H9 120.000 3.000
GAT C10 C9 C8 120.000 3.000
GAT H9 C9 C8 120.000 3.000
GAT C9 C8 H8 120.000 3.000
GAT C9 C8 C7 120.000 3.000
GAT H8 C8 C7 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
GAT var_1 HO6 O6 C6 C5 179.984 20.000 1
GAT var_2 O6 C6 C5 O5 59.946 20.000 3
GAT var_3 C6 C5 C4 C3 180.000 20.000 3
GAT var_4 C5 C4 O4 HO4 -179.995 20.000 1
GAT var_5 C5 C4 C3 C2 60.000 20.000 3
GAT var_6 C4 C3 O3 HO3 -179.983 20.000 1
GAT var_7 C4 C3 C2 O2 180.000 20.000 3
GAT var_8 C3 C2 O2 HO2 -179.967 20.000 1
GAT var_9 C6 C5 O5 C1 180.000 20.000 1
GAT var_10 C5 O5 C1 O1 60.000 20.000 1
GAT var_11 O5 C1 C2 C3 60.000 20.000 3
GAT var_12 O5 C1 O1 C7 74.048 20.000 1
GAT var_13 C1 O1 C7 C12 174.413 20.000 1
GAT CONST_1 O1 C7 C8 C9 180.000 0.000 0
GAT CONST_2 O1 C7 C12 C11 180.000 0.000 0
GAT CONST_3 C7 C12 C11 C10 0.000 0.000 0
GAT CONST_4 C12 C11 C10 C9 0.000 0.000 0
GAT CONST_5 C11 C10 N1 HN11 -0.158 0.000 0
GAT CONST_6 C11 C10 C9 C8 0.000 0.000 0
GAT CONST_7 C10 C9 C8 C7 0.000 0.000 0
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
GAT chir_01 C1 C2 O1 O5 negativ
GAT chir_02 C2 C1 C3 O2 negativ
GAT chir_03 C3 C2 C4 O3 positiv
GAT chir_04 C4 C3 C5 O4 positiv
GAT chir_05 C5 C4 C6 O5 negativ
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
GAT plan-1 C7 0.020
GAT plan-1 C8 0.020
GAT plan-1 C12 0.020
GAT plan-1 O1 0.020
GAT plan-1 C9 0.020
GAT plan-1 C10 0.020
GAT plan-1 C11 0.020
GAT plan-1 H8 0.020
GAT plan-1 H9 0.020
GAT plan-1 N1 0.020
GAT plan-1 H11 0.020
GAT plan-1 H12 0.020
GAT plan-1 HN12 0.020
GAT plan-1 HN11 0.020
GAT plan-2 N1 0.020
GAT plan-2 C10 0.020
GAT plan-2 HN11 0.020
GAT plan-2 HN12 0.020
# ------------------------------------------------------
|
