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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
H2B H2B '2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H2B
#
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
H2B O4 O O 0.000 0.000 0.000 0.000
H2B C4 C CR6 0.000 -0.918 -0.030 -0.799
H2B N3 N NRD6 0.000 -0.699 0.023 -2.120
H2B C2 C CR6 0.000 -1.688 -0.003 -2.993
H2B N2 N NH2 0.000 -1.364 0.037 -4.325
H2B H21 H H 0.000 -2.092 0.018 -5.029
H2B H22 H H 0.000 -0.394 0.086 -4.614
H2B C4A C CR6 0.000 -2.338 -0.123 -0.353
H2B N5 N N 0.000 -2.669 -0.203 0.885
H2B C6 C CH1 0.000 -4.064 -0.333 1.307
H2B H6 H H 0.000 -4.324 -1.398 1.374
H2B C9 C CH1 0.000 -4.238 0.316 2.681
H2B H9 H H 0.000 -3.979 1.382 2.617
H2B C10 C CH1 0.000 -3.318 -0.373 3.690
H2B H10 H H 0.000 -3.577 -1.439 3.753
H2B O10 O OH1 0.000 -1.960 -0.237 3.268
H2B H1O1 H H 0.000 -1.733 0.701 3.212
H2B C11 C CH3 0.000 -3.492 0.276 5.065
H2B H111 H H 0.000 -3.244 1.304 5.006
H2B H112 H H 0.000 -4.499 0.174 5.380
H2B H113 H H 0.000 -2.855 -0.200 5.765
H2B O9 O OH1 0.000 -5.596 0.180 3.103
H2B H9O1 H H 0.000 -5.823 -0.758 3.158
H2B C7 C CH2 0.000 -4.997 0.350 0.304
H2B H71 H H 0.000 -4.847 1.431 0.335
H2B H72 H H 0.000 -6.036 0.121 0.550
H2B N8 N NH1 0.000 -4.687 -0.153 -1.047
H2B H8 H H 0.000 -5.406 -0.505 -1.663
H2B C8A C CR6 0.000 -3.373 -0.114 -1.421
H2B N1 N NRD6 0.000 -2.983 -0.066 -2.672
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
H2B O4 n/a C4 START
H2B C4 O4 C4A .
H2B N3 C4 C2 .
H2B C2 N3 N2 .
H2B N2 C2 H22 .
H2B H21 N2 . .
H2B H22 N2 . .
H2B C4A C4 N5 .
H2B N5 C4A C6 .
H2B C6 N5 C7 .
H2B H6 C6 . .
H2B C9 C6 O9 .
H2B H9 C9 . .
H2B C10 C9 C11 .
H2B H10 C10 . .
H2B O10 C10 H1O1 .
H2B H1O1 O10 . .
H2B C11 C10 H113 .
H2B H111 C11 . .
H2B H112 C11 . .
H2B H113 C11 . .
H2B O9 C9 H9O1 .
H2B H9O1 O9 . .
H2B C7 C6 N8 .
H2B H71 C7 . .
H2B H72 C7 . .
H2B N8 C7 C8A .
H2B H8 N8 . .
H2B C8A N8 N1 .
H2B N1 C8A . END
H2B N1 C2 . ADD
H2B C4A C8A . 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
H2B N1 C2 single 1.350 0.020
H2B N1 C8A double 1.350 0.020
H2B N2 C2 single 1.355 0.020
H2B C2 N3 double 1.350 0.020
H2B H22 N2 single 1.010 0.020
H2B H21 N2 single 1.010 0.020
H2B N3 C4 single 1.350 0.020
H2B C4 O4 double 1.250 0.020
H2B C4A C4 single 1.487 0.020
H2B C4A C8A single 1.487 0.020
H2B N5 C4A double 1.355 0.020
H2B C8A N8 single 1.350 0.020
H2B C6 N5 single 1.455 0.020
H2B N8 C7 single 1.450 0.020
H2B H8 N8 single 1.010 0.020
H2B C7 C6 single 1.524 0.020
H2B C9 C6 single 1.524 0.020
H2B H6 C6 single 1.099 0.020
H2B H71 C7 single 1.092 0.020
H2B H72 C7 single 1.092 0.020
H2B O9 C9 single 1.432 0.020
H2B C10 C9 single 1.524 0.020
H2B H9 C9 single 1.099 0.020
H2B H9O1 O9 single 0.967 0.020
H2B C11 C10 single 1.524 0.020
H2B O10 C10 single 1.432 0.020
H2B H10 C10 single 1.099 0.020
H2B H113 C11 single 1.059 0.020
H2B H112 C11 single 1.059 0.020
H2B H111 C11 single 1.059 0.020
H2B H1O1 O10 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
H2B O4 C4 N3 120.000 3.000
H2B O4 C4 C4A 120.000 3.000
H2B N3 C4 C4A 120.000 3.000
H2B C4 N3 C2 120.000 3.000
H2B N3 C2 N2 120.000 3.000
H2B N3 C2 N1 120.000 3.000
H2B N2 C2 N1 120.000 3.000
H2B C2 N2 H21 120.000 3.000
H2B C2 N2 H22 120.000 3.000
H2B H21 N2 H22 120.000 3.000
H2B C4 C4A N5 120.000 3.000
H2B C4 C4A C8A 120.000 3.000
H2B N5 C4A C8A 120.000 3.000
H2B C4A N5 C6 120.000 3.000
H2B N5 C6 H6 109.470 3.000
H2B N5 C6 C9 105.000 3.000
H2B N5 C6 C7 105.000 3.000
H2B H6 C6 C9 108.340 3.000
H2B H6 C6 C7 108.340 3.000
H2B C9 C6 C7 111.000 3.000
H2B C6 C9 H9 108.340 3.000
H2B C6 C9 C10 111.000 3.000
H2B C6 C9 O9 109.470 3.000
H2B H9 C9 C10 108.340 3.000
H2B H9 C9 O9 109.470 3.000
H2B C10 C9 O9 109.470 3.000
H2B C9 C10 H10 108.340 3.000
H2B C9 C10 O10 109.470 3.000
H2B C9 C10 C11 111.000 3.000
H2B H10 C10 O10 109.470 3.000
H2B H10 C10 C11 108.340 3.000
H2B O10 C10 C11 109.470 3.000
H2B C10 O10 H1O1 109.470 3.000
H2B C10 C11 H111 109.470 3.000
H2B C10 C11 H112 109.470 3.000
H2B C10 C11 H113 109.470 3.000
H2B H111 C11 H112 109.470 3.000
H2B H111 C11 H113 109.470 3.000
H2B H112 C11 H113 109.470 3.000
H2B C9 O9 H9O1 109.470 3.000
H2B C6 C7 H71 109.470 3.000
H2B C6 C7 H72 109.470 3.000
H2B C6 C7 N8 110.000 3.000
H2B H71 C7 H72 107.900 3.000
H2B H71 C7 N8 109.470 3.000
H2B H72 C7 N8 109.470 3.000
H2B C7 N8 H8 118.500 3.000
H2B C7 N8 C8A 120.000 3.000
H2B H8 N8 C8A 120.000 3.000
H2B N8 C8A N1 120.000 3.000
H2B N8 C8A C4A 120.000 3.000
H2B N1 C8A C4A 120.000 3.000
H2B C8A N1 C2 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
H2B CONST_1 O4 C4 N3 C2 180.000 0.000 0
H2B CONST_2 C4 N3 C2 N2 180.000 0.000 0
H2B CONST_3 N3 C2 N2 H22 -0.046 0.000 0
H2B CONST_4 O4 C4 C4A N5 0.000 0.000 0
H2B CONST_5 C4 C4A C8A N8 180.000 0.000 0
H2B var_1 C4 C4A N5 C6 180.000 20.000 1
H2B var_2 C4A N5 C6 C7 -30.000 20.000 3
H2B var_3 N5 C6 C9 O9 -179.433 20.000 3
H2B var_4 C6 C9 C10 C11 -179.982 20.000 3
H2B var_5 C9 C10 O10 H1O1 59.996 20.000 1
H2B var_6 C9 C10 C11 H113 -179.963 20.000 3
H2B var_7 C6 C9 O9 H9O1 60.055 20.000 1
H2B var_8 N5 C6 C7 N8 60.000 20.000 3
H2B var_9 C6 C7 N8 C8A -60.000 20.000 3
H2B var_10 C7 N8 C8A N1 -150.000 20.000 1
H2B CONST_6 N8 C8A N1 C2 180.000 0.000 0
H2B CONST_7 C8A N1 C2 N3 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
H2B chir_01 C6 N5 C7 C9 positiv
H2B chir_02 C9 C6 O9 C10 negativ
H2B chir_03 C10 C9 C11 O10 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
H2B plan-1 N1 0.020
H2B plan-1 C2 0.020
H2B plan-1 C8A 0.020
H2B plan-1 N3 0.020
H2B plan-1 C4 0.020
H2B plan-1 C4A 0.020
H2B plan-1 N2 0.020
H2B plan-1 O4 0.020
H2B plan-1 N5 0.020
H2B plan-1 N8 0.020
H2B plan-1 H21 0.020
H2B plan-1 H22 0.020
H2B plan-1 H8 0.020
H2B plan-2 N2 0.020
H2B plan-2 C2 0.020
H2B plan-2 H22 0.020
H2B plan-2 H21 0.020
H2B plan-3 N5 0.020
H2B plan-3 C4A 0.020
H2B plan-3 C6 0.020
H2B plan-4 N8 0.020
H2B plan-4 C8A 0.020
H2B plan-4 C7 0.020
H2B plan-4 H8 0.020
# ------------------------------------------------------
|
