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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
CCV CCV '6-[3-HYDROXY-2-(HYDROXYMETHYL)PROPYL' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCV
#
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
CCV O2 O O 0.000 0.000 0.000 0.000
CCV C2 C CR6 0.000 -0.979 0.152 -0.709
CCV N2 N NR16 0.000 -0.867 0.075 -2.049
CCV H2 H H 0.000 0.060 -0.114 -2.481
CCV C1 C CR6 0.000 -1.948 0.243 -2.831
CCV O1 O O 0.000 -1.831 0.177 -4.039
CCV C3 C CR6 0.000 -2.247 0.399 -0.131
CCV C4 C CH3 0.000 -2.400 0.484 1.366
CCV H41 H H 0.000 -2.688 1.467 1.637
CCV H42 H H 0.000 -3.142 -0.201 1.685
CCV H43 H H 0.000 -1.478 0.247 1.830
CCV C5 C CR6 0.000 -3.316 0.565 -0.939
CCV N1 N NR16 0.000 -3.158 0.485 -2.295
CCV H1 H H 0.000 -3.981 0.614 -2.918
CCV C11 C CH2 0.000 -4.675 0.838 -0.350
CCV H112 H H 0.000 -5.251 1.461 -1.037
CCV H111 H H 0.000 -4.560 1.358 0.603
CCV C12 C CH1 0.000 -5.407 -0.486 -0.124
CCV H12 H H 0.000 -4.782 -1.150 0.490
CCV C14 C CH2 0.000 -5.685 -1.151 -1.472
CCV H142 H H 0.000 -6.205 -2.097 -1.310
CCV H141 H H 0.000 -4.741 -1.340 -1.986
CCV O4 O OH1 0.000 -6.499 -0.290 -2.270
CCV H4 H H 0.000 -6.738 -0.742 -3.090
CCV C13 C CH2 0.000 -6.731 -0.223 0.596
CCV H132 H H 0.000 -7.350 0.438 -0.013
CCV H131 H H 0.000 -6.532 0.253 1.559
CCV O3 O OH1 0.000 -7.414 -1.458 0.806
CCV H3 H H 0.000 -8.250 -1.289 1.262
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
CCV O2 n/a C2 START
CCV C2 O2 C3 .
CCV N2 C2 C1 .
CCV H2 N2 . .
CCV C1 N2 O1 .
CCV O1 C1 . .
CCV C3 C2 C5 .
CCV C4 C3 H43 .
CCV H41 C4 . .
CCV H42 C4 . .
CCV H43 C4 . .
CCV C5 C3 C11 .
CCV N1 C5 H1 .
CCV H1 N1 . .
CCV C11 C5 C12 .
CCV H112 C11 . .
CCV H111 C11 . .
CCV C12 C11 C13 .
CCV H12 C12 . .
CCV C14 C12 O4 .
CCV H142 C14 . .
CCV H141 C14 . .
CCV O4 C14 H4 .
CCV H4 O4 . .
CCV C13 C12 O3 .
CCV H132 C13 . .
CCV H131 C13 . .
CCV O3 C13 H3 .
CCV H3 O3 . END
CCV N1 C1 . 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
CCV N1 C1 single 1.337 0.020
CCV N1 C5 single 1.337 0.020
CCV H1 N1 single 1.040 0.020
CCV O1 C1 double 1.250 0.020
CCV C2 O2 double 1.250 0.020
CCV C1 N2 single 1.337 0.020
CCV N2 C2 single 1.337 0.020
CCV H2 N2 single 1.040 0.020
CCV C3 C2 single 1.487 0.020
CCV C4 C3 single 1.506 0.020
CCV C5 C3 double 1.487 0.020
CCV H43 C4 single 1.059 0.020
CCV H42 C4 single 1.059 0.020
CCV H41 C4 single 1.059 0.020
CCV C11 C5 single 1.511 0.020
CCV C12 C11 single 1.524 0.020
CCV H112 C11 single 1.092 0.020
CCV H111 C11 single 1.092 0.020
CCV C13 C12 single 1.524 0.020
CCV C14 C12 single 1.524 0.020
CCV H12 C12 single 1.099 0.020
CCV O3 C13 single 1.432 0.020
CCV H132 C13 single 1.092 0.020
CCV H131 C13 single 1.092 0.020
CCV O4 C14 single 1.432 0.020
CCV H142 C14 single 1.092 0.020
CCV H141 C14 single 1.092 0.020
CCV H3 O3 single 0.967 0.020
CCV H4 O4 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
CCV O2 C2 N2 120.000 3.000
CCV O2 C2 C3 120.000 3.000
CCV N2 C2 C3 120.000 3.000
CCV C2 N2 H2 120.000 3.000
CCV C2 N2 C1 120.000 3.000
CCV H2 N2 C1 120.000 3.000
CCV N2 C1 O1 120.000 3.000
CCV N2 C1 N1 120.000 3.000
CCV O1 C1 N1 120.000 3.000
CCV C2 C3 C4 120.000 3.000
CCV C2 C3 C5 120.000 3.000
CCV C4 C3 C5 120.000 3.000
CCV C3 C4 H41 109.470 3.000
CCV C3 C4 H42 109.470 3.000
CCV C3 C4 H43 109.470 3.000
CCV H41 C4 H42 109.470 3.000
CCV H41 C4 H43 109.470 3.000
CCV H42 C4 H43 109.470 3.000
CCV C3 C5 N1 120.000 3.000
CCV C3 C5 C11 120.000 3.000
CCV N1 C5 C11 120.000 3.000
CCV C5 N1 H1 120.000 3.000
CCV C5 N1 C1 120.000 3.000
CCV H1 N1 C1 120.000 3.000
CCV C5 C11 H112 109.470 3.000
CCV C5 C11 H111 109.470 3.000
CCV C5 C11 C12 109.470 3.000
CCV H112 C11 H111 107.900 3.000
CCV H112 C11 C12 109.470 3.000
CCV H111 C11 C12 109.470 3.000
CCV C11 C12 H12 108.340 3.000
CCV C11 C12 C14 109.470 3.000
CCV C11 C12 C13 109.470 3.000
CCV H12 C12 C14 108.340 3.000
CCV H12 C12 C13 108.340 3.000
CCV C14 C12 C13 109.470 3.000
CCV C12 C14 H142 109.470 3.000
CCV C12 C14 H141 109.470 3.000
CCV C12 C14 O4 109.470 3.000
CCV H142 C14 H141 107.900 3.000
CCV H142 C14 O4 109.470 3.000
CCV H141 C14 O4 109.470 3.000
CCV C14 O4 H4 109.470 3.000
CCV C12 C13 H132 109.470 3.000
CCV C12 C13 H131 109.470 3.000
CCV C12 C13 O3 109.470 3.000
CCV H132 C13 H131 107.900 3.000
CCV H132 C13 O3 109.470 3.000
CCV H131 C13 O3 109.470 3.000
CCV C13 O3 H3 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
CCV CONST_1 O2 C2 N2 C1 180.000 0.000 0
CCV CONST_2 C2 N2 C1 O1 180.000 0.000 0
CCV CONST_3 O2 C2 C3 C5 180.000 0.000 0
CCV var_1 C2 C3 C4 H43 -5.196 20.000 1
CCV CONST_4 C2 C3 C5 C11 180.000 0.000 0
CCV CONST_5 C3 C5 N1 C1 0.000 0.000 0
CCV CONST_6 C5 N1 C1 N2 0.000 0.000 0
CCV var_2 C3 C5 C11 C12 -91.231 20.000 2
CCV var_3 C5 C11 C12 C13 174.645 20.000 3
CCV var_4 C11 C12 C14 O4 -60.097 20.000 3
CCV var_5 C12 C14 O4 H4 -175.128 20.000 1
CCV var_6 C11 C12 C13 O3 179.971 20.000 3
CCV var_7 C12 C13 O3 H3 179.990 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
CCV chir_01 C12 C11 C13 C14 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
CCV plan-1 N1 0.020
CCV plan-1 C1 0.020
CCV plan-1 C5 0.020
CCV plan-1 H1 0.020
CCV plan-1 N2 0.020
CCV plan-1 C2 0.020
CCV plan-1 C3 0.020
CCV plan-1 H2 0.020
CCV plan-1 O1 0.020
CCV plan-1 O2 0.020
CCV plan-1 C4 0.020
CCV plan-1 C11 0.020
# ------------------------------------------------------
|
