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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
2GG 2GG '5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-E' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2GG
#
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
2GG CL25 CL CL 0.000 0.000 0.000 0.000
2GG C12 C CR6 0.000 -1.477 0.800 -0.393
2GG C11 C CR16 0.000 -2.554 0.044 -0.857
2GG H11 H H 0.000 -2.453 -1.028 -0.965
2GG C13 C CR6 0.000 -1.604 2.181 -0.250
2GG O24 O OH1 0.000 -0.569 2.944 0.203
2GG H24 H H 0.000 -0.488 2.842 1.161
2GG C14 C CR16 0.000 -2.808 2.808 -0.574
2GG H14 H H 0.000 -2.906 3.881 -0.465
2GG C15 C CR6 0.000 -3.884 2.053 -1.038
2GG O23 O OH1 0.000 -5.049 2.691 -1.346
2GG H23 H H 0.000 -5.583 2.128 -1.923
2GG C6 C CR6 0.000 -3.764 0.667 -1.183
2GG C4 C CR5 0.000 -4.861 -0.128 -1.661
2GG O3 O O2 0.000 -4.908 -0.292 -3.007
2GG N1 N NRD5 0.000 -6.008 -1.075 -3.336
2GG C2 C CR5 0.000 -6.590 -1.360 -2.168
2GG C8 C C 0.000 -7.777 -2.168 -2.148
2GG N10 N NH1 0.000 -8.276 -2.629 -3.381
2GG H10 H H 0.000 -7.767 -2.383 -4.218
2GG C26 C CH2 0.000 -9.469 -3.430 -3.528
2GG H261 H H 0.000 -9.199 -4.374 -4.006
2GG H262 H H 0.000 -10.175 -2.891 -4.164
2GG C27 C CH3 0.000 -10.100 -3.703 -2.204
2GG H273 H H 0.000 -10.339 -2.786 -1.736
2GG H272 H H 0.000 -10.981 -4.270 -2.349
2GG H271 H H 0.000 -9.421 -4.245 -1.601
2GG O9 O O 0.000 -8.362 -2.437 -1.072
2GG C3 C CR5 0.000 -5.909 -0.789 -1.083
2GG C7 C CR6 0.000 -6.169 -0.829 0.329
2GG C20 C CR16 0.000 -6.974 0.145 0.918
2GG H20 H H 0.000 -7.403 0.932 0.311
2GG C19 C CR16 0.000 -7.227 0.106 2.289
2GG H19 H H 0.000 -7.852 0.863 2.747
2GG C16 C CR16 0.000 -5.616 -1.843 1.111
2GG H16 H H 0.000 -4.991 -2.600 0.654
2GG C17 C CR16 0.000 -5.869 -1.883 2.482
2GG H17 H H 0.000 -5.440 -2.670 3.090
2GG C18 C CR6 0.000 -6.674 -0.908 3.071
2GG O21 O O2 0.000 -6.919 -0.945 4.409
2GG C22 C CH3 0.000 -6.322 -2.009 5.149
2GG H223 H H 0.000 -6.862 -2.161 6.047
2GG H222 H H 0.000 -6.342 -2.896 4.571
2GG H221 H H 0.000 -5.319 -1.760 5.379
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
2GG CL25 n/a C12 START
2GG C12 CL25 C13 .
2GG C11 C12 H11 .
2GG H11 C11 . .
2GG C13 C12 C14 .
2GG O24 C13 H24 .
2GG H24 O24 . .
2GG C14 C13 C15 .
2GG H14 C14 . .
2GG C15 C14 C6 .
2GG O23 C15 H23 .
2GG H23 O23 . .
2GG C6 C15 C4 .
2GG C4 C6 C3 .
2GG O3 C4 N1 .
2GG N1 O3 C2 .
2GG C2 N1 C8 .
2GG C8 C2 O9 .
2GG N10 C8 C26 .
2GG H10 N10 . .
2GG C26 N10 C27 .
2GG H261 C26 . .
2GG H262 C26 . .
2GG C27 C26 H271 .
2GG H273 C27 . .
2GG H272 C27 . .
2GG H271 C27 . .
2GG O9 C8 . .
2GG C3 C4 C7 .
2GG C7 C3 C16 .
2GG C20 C7 C19 .
2GG H20 C20 . .
2GG C19 C20 H19 .
2GG H19 C19 . .
2GG C16 C7 C17 .
2GG H16 C16 . .
2GG C17 C16 C18 .
2GG H17 C17 . .
2GG C18 C17 O21 .
2GG O21 C18 C22 .
2GG C22 O21 H221 .
2GG H223 C22 . .
2GG H222 C22 . .
2GG H221 C22 . END
2GG C18 C19 . ADD
2GG C3 C2 . ADD
2GG C6 C11 . 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
2GG C22 O21 single 1.426 0.020
2GG O21 C18 single 1.370 0.020
2GG C18 C19 single 1.390 0.020
2GG C19 C20 double 1.390 0.020
2GG C18 C17 double 1.390 0.020
2GG C17 C16 single 1.390 0.020
2GG C20 C7 single 1.390 0.020
2GG C16 C7 double 1.390 0.020
2GG C7 C3 single 1.490 0.020
2GG C3 C2 single 1.490 0.020
2GG C8 C2 single 1.490 0.020
2GG O9 C8 double 1.220 0.020
2GG N10 C8 single 1.330 0.020
2GG C26 N10 single 1.450 0.020
2GG C27 C26 single 1.513 0.020
2GG C2 N1 double 1.350 0.020
2GG C3 C4 double 1.490 0.020
2GG C4 C6 single 1.490 0.020
2GG C6 C11 single 1.390 0.020
2GG C11 C12 double 1.390 0.020
2GG C12 CL25 single 1.795 0.020
2GG C13 C12 single 1.487 0.020
2GG O24 C13 single 1.362 0.020
2GG C14 C13 double 1.390 0.020
2GG C6 C15 double 1.487 0.020
2GG C15 C14 single 1.390 0.020
2GG O23 C15 single 1.362 0.020
2GG N1 O3 single 1.337 0.020
2GG O3 C4 single 1.370 0.020
2GG H221 C22 single 1.059 0.020
2GG H222 C22 single 1.059 0.020
2GG H223 C22 single 1.059 0.020
2GG H19 C19 single 1.083 0.020
2GG H17 C17 single 1.083 0.020
2GG H20 C20 single 1.083 0.020
2GG H16 C16 single 1.083 0.020
2GG H10 N10 single 1.010 0.020
2GG H261 C26 single 1.092 0.020
2GG H262 C26 single 1.092 0.020
2GG H271 C27 single 1.059 0.020
2GG H272 C27 single 1.059 0.020
2GG H273 C27 single 1.059 0.020
2GG H11 C11 single 1.083 0.020
2GG H24 O24 single 0.967 0.020
2GG H14 C14 single 1.083 0.020
2GG H23 O23 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
2GG CL25 C12 C11 120.000 3.000
2GG CL25 C12 C13 120.000 3.000
2GG C11 C12 C13 120.000 3.000
2GG C12 C11 H11 120.000 3.000
2GG C12 C11 C6 120.000 3.000
2GG H11 C11 C6 120.000 3.000
2GG C12 C13 O24 120.000 3.000
2GG C12 C13 C14 120.000 3.000
2GG O24 C13 C14 120.000 3.000
2GG C13 O24 H24 109.470 3.000
2GG C13 C14 H14 120.000 3.000
2GG C13 C14 C15 120.000 3.000
2GG H14 C14 C15 120.000 3.000
2GG C14 C15 O23 120.000 3.000
2GG C14 C15 C6 120.000 3.000
2GG O23 C15 C6 120.000 3.000
2GG C15 O23 H23 109.470 3.000
2GG C15 C6 C4 120.000 3.000
2GG C15 C6 C11 120.000 3.000
2GG C4 C6 C11 120.000 3.000
2GG C6 C4 O3 126.000 3.000
2GG C6 C4 C3 126.000 3.000
2GG O3 C4 C3 108.000 3.000
2GG C4 O3 N1 120.000 3.000
2GG O3 N1 C2 108.000 3.000
2GG N1 C2 C8 126.000 3.000
2GG N1 C2 C3 108.000 3.000
2GG C8 C2 C3 117.000 3.000
2GG C2 C8 N10 120.000 3.000
2GG C2 C8 O9 120.500 3.000
2GG N10 C8 O9 123.000 3.000
2GG C8 N10 H10 120.000 3.000
2GG C8 N10 C26 121.500 3.000
2GG H10 N10 C26 118.500 3.000
2GG N10 C26 H261 109.470 3.000
2GG N10 C26 H262 109.470 3.000
2GG N10 C26 C27 112.000 3.000
2GG H261 C26 H262 107.900 3.000
2GG H261 C26 C27 109.470 3.000
2GG H262 C26 C27 109.470 3.000
2GG C26 C27 H273 109.470 3.000
2GG C26 C27 H272 109.470 3.000
2GG C26 C27 H271 109.470 3.000
2GG H273 C27 H272 109.470 3.000
2GG H273 C27 H271 109.470 3.000
2GG H272 C27 H271 109.470 3.000
2GG C4 C3 C7 126.000 3.000
2GG C4 C3 C2 108.000 3.000
2GG C7 C3 C2 126.000 3.000
2GG C3 C7 C20 120.000 3.000
2GG C3 C7 C16 120.000 3.000
2GG C20 C7 C16 120.000 3.000
2GG C7 C20 H20 120.000 3.000
2GG C7 C20 C19 120.000 3.000
2GG H20 C20 C19 120.000 3.000
2GG C20 C19 H19 120.000 3.000
2GG C20 C19 C18 120.000 3.000
2GG H19 C19 C18 120.000 3.000
2GG C7 C16 H16 120.000 3.000
2GG C7 C16 C17 120.000 3.000
2GG H16 C16 C17 120.000 3.000
2GG C16 C17 H17 120.000 3.000
2GG C16 C17 C18 120.000 3.000
2GG H17 C17 C18 120.000 3.000
2GG C17 C18 O21 120.000 3.000
2GG C17 C18 C19 120.000 3.000
2GG O21 C18 C19 120.000 3.000
2GG C18 O21 C22 120.000 3.000
2GG O21 C22 H223 109.470 3.000
2GG O21 C22 H222 109.470 3.000
2GG O21 C22 H221 109.470 3.000
2GG H223 C22 H222 109.470 3.000
2GG H223 C22 H221 109.470 3.000
2GG H222 C22 H221 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
2GG CONST_1 CL25 C12 C11 C6 180.000 0.000 0
2GG CONST_2 CL25 C12 C13 C14 180.000 0.000 0
2GG var_1 C12 C13 O24 H24 -76.761 20.000 1
2GG CONST_3 C12 C13 C14 C15 0.000 0.000 0
2GG CONST_4 C13 C14 C15 C6 0.000 0.000 0
2GG var_2 C14 C15 O23 H23 160.671 20.000 1
2GG CONST_5 C14 C15 C6 C4 180.000 0.000 0
2GG CONST_6 C15 C6 C11 C12 0.000 0.000 0
2GG var_3 C15 C6 C4 C3 -90.062 20.000 1
2GG CONST_7 C6 C4 O3 N1 180.000 0.000 0
2GG CONST_8 C4 O3 N1 C2 0.000 0.000 0
2GG CONST_9 O3 N1 C2 C8 180.000 0.000 0
2GG var_4 N1 C2 C8 O9 -178.890 20.000 1
2GG CONST_10 C2 C8 N10 C26 180.000 0.000 0
2GG var_5 C8 N10 C26 C27 -0.031 20.000 3
2GG var_6 N10 C26 C27 H271 -61.342 20.000 3
2GG CONST_11 C6 C4 C3 C7 0.000 0.000 0
2GG CONST_12 C4 C3 C2 N1 0.000 0.000 0
2GG var_7 C4 C3 C7 C16 -90.009 20.000 1
2GG CONST_13 C3 C7 C20 C19 180.000 0.000 0
2GG CONST_14 C7 C20 C19 C18 0.000 0.000 0
2GG CONST_15 C3 C7 C16 C17 180.000 0.000 0
2GG CONST_16 C7 C16 C17 C18 0.000 0.000 0
2GG CONST_17 C16 C17 C18 O21 180.000 0.000 0
2GG CONST_18 C17 C18 C19 C20 0.000 0.000 0
2GG var_8 C17 C18 O21 C22 -0.103 20.000 1
2GG var_9 C18 O21 C22 H221 82.110 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
2GG plan-1 C18 0.020
2GG plan-1 O21 0.020
2GG plan-1 C19 0.020
2GG plan-1 C17 0.020
2GG plan-1 C20 0.020
2GG plan-1 C16 0.020
2GG plan-1 C7 0.020
2GG plan-1 H19 0.020
2GG plan-1 H20 0.020
2GG plan-1 H17 0.020
2GG plan-1 H16 0.020
2GG plan-1 C3 0.020
2GG plan-2 C3 0.020
2GG plan-2 C7 0.020
2GG plan-2 C2 0.020
2GG plan-2 C4 0.020
2GG plan-2 N1 0.020
2GG plan-2 O3 0.020
2GG plan-2 C8 0.020
2GG plan-2 C6 0.020
2GG plan-3 C8 0.020
2GG plan-3 C2 0.020
2GG plan-3 O9 0.020
2GG plan-3 N10 0.020
2GG plan-3 H10 0.020
2GG plan-4 N10 0.020
2GG plan-4 C8 0.020
2GG plan-4 C26 0.020
2GG plan-4 H10 0.020
2GG plan-5 C6 0.020
2GG plan-5 C4 0.020
2GG plan-5 C11 0.020
2GG plan-5 C15 0.020
2GG plan-5 C12 0.020
2GG plan-5 C13 0.020
2GG plan-5 C14 0.020
2GG plan-5 H11 0.020
2GG plan-5 CL25 0.020
2GG plan-5 O24 0.020
2GG plan-5 H14 0.020
2GG plan-5 O23 0.020
# ------------------------------------------------------
|
