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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
CC2 CC2 '4-hydroxy-6,7-dimethyl-3-(naphthalen' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CC2
#
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
CC2 O7 O O -0.500 0.000 0.000 0.000
CC2 C8 C CR6 0.000 -1.191 -0.323 -0.203
CC2 O2 O O2 -0.500 -1.538 -1.512 -0.019
CC2 C9 C CR6 0.000 -2.100 0.655 -0.631
CC2 C10 C CR6 0.000 -3.406 0.315 -0.857
CC2 O1 O OH1 0.000 -4.304 1.238 -1.271
CC2 HO1 H H 0.000 -5.168 0.819 -1.376
CC2 C4 C CR66 0.000 -3.804 -1.084 -0.639
CC2 C3 C CR66 0.000 -2.835 -2.005 -0.210
CC2 C2 C CR16 0.000 -3.199 -3.330 0.001
CC2 H2 H H 0.000 -2.459 -4.049 0.331
CC2 C5 C CR16 0.000 -5.120 -1.501 -0.850
CC2 H5 H H 0.000 -5.869 -0.792 -1.181
CC2 C6 C CR6 0.000 -5.459 -2.818 -0.635
CC2 C12 C CH3 0.000 -6.878 -3.273 -0.861
CC2 H12B H H 0.000 -7.322 -2.682 -1.620
CC2 H12A H H 0.000 -6.880 -4.289 -1.159
CC2 H12 H H 0.000 -7.430 -3.168 0.036
CC2 C1 C CR6 0.000 -4.501 -3.728 -0.211
CC2 C11 C CH3 0.000 -4.888 -5.167 0.013
CC2 H11B H H 0.000 -5.683 -5.424 -0.638
CC2 H11A H H 0.000 -4.055 -5.791 -0.184
CC2 H11 H H 0.000 -5.197 -5.297 1.017
CC2 C13 C CH2 0.000 -1.641 2.075 -0.840
CC2 H13 H H 0.000 -2.293 2.564 -1.567
CC2 H13A H H 0.000 -0.616 2.074 -1.215
CC2 C14 C CR6 0.000 -1.698 2.819 0.469
CC2 C19 C CR16 0.000 -2.229 2.223 1.572
CC2 H19 H H 0.000 -2.611 1.213 1.500
CC2 C18 C CR16 0.000 -2.286 2.894 2.793
CC2 H18 H H 0.000 -2.707 2.395 3.657
CC2 C17 C CR16 0.000 -1.822 4.168 2.915
CC2 H17 H H 0.000 -1.875 4.678 3.869
CC2 C16 C CR66 0.000 -1.272 4.817 1.797
CC2 C23 C CR16 0.000 -0.783 6.131 1.884
CC2 H23 H H 0.000 -0.823 6.666 2.825
CC2 C22 C CR16 0.000 -0.257 6.729 0.780
CC2 H22 H H 0.000 0.119 7.742 0.850
CC2 C21 C CR16 0.000 -0.196 6.057 -0.439
CC2 H21 H H 0.000 0.227 6.555 -1.303
CC2 C20 C CR16 0.000 -0.659 4.784 -0.561
CC2 H20 H H 0.000 -0.604 4.273 -1.515
CC2 C15 C CR66 0.000 -1.210 4.133 0.556
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
CC2 O7 n/a C8 START
CC2 C8 O7 C9 .
CC2 O2 C8 . .
CC2 C9 C8 C13 .
CC2 C10 C9 C4 .
CC2 O1 C10 HO1 .
CC2 HO1 O1 . .
CC2 C4 C10 C5 .
CC2 C3 C4 C2 .
CC2 C2 C3 H2 .
CC2 H2 C2 . .
CC2 C5 C4 C6 .
CC2 H5 C5 . .
CC2 C6 C5 C1 .
CC2 C12 C6 H12 .
CC2 H12B C12 . .
CC2 H12A C12 . .
CC2 H12 C12 . .
CC2 C1 C6 C11 .
CC2 C11 C1 H11 .
CC2 H11B C11 . .
CC2 H11A C11 . .
CC2 H11 C11 . .
CC2 C13 C9 C14 .
CC2 H13 C13 . .
CC2 H13A C13 . .
CC2 C14 C13 C19 .
CC2 C19 C14 C18 .
CC2 H19 C19 . .
CC2 C18 C19 C17 .
CC2 H18 C18 . .
CC2 C17 C18 C16 .
CC2 H17 C17 . .
CC2 C16 C17 C23 .
CC2 C23 C16 C22 .
CC2 H23 C23 . .
CC2 C22 C23 C21 .
CC2 H22 C22 . .
CC2 C21 C22 C20 .
CC2 H21 C21 . .
CC2 C20 C21 C15 .
CC2 H20 C20 . .
CC2 C15 C20 . END
CC2 C1 C2 . ADD
CC2 O2 C3 . ADD
CC2 C14 C15 . ADD
CC2 C15 C16 . 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
CC2 C1 C2 double 1.390 0.020
CC2 C1 C6 single 1.487 0.020
CC2 C11 C1 single 1.506 0.020
CC2 O1 C10 single 1.362 0.020
CC2 C2 C3 single 1.390 0.020
CC2 O2 C3 single 1.370 0.020
CC2 O2 C8 deloc 1.370 0.020
CC2 C3 C4 double 1.490 0.020
CC2 C5 C4 single 1.390 0.020
CC2 C4 C10 single 1.490 0.020
CC2 C6 C5 double 1.390 0.020
CC2 C12 C6 single 1.506 0.020
CC2 C8 O7 deloc 1.250 0.020
CC2 C9 C8 single 1.487 0.020
CC2 C10 C9 double 1.487 0.020
CC2 C13 C9 single 1.511 0.020
CC2 C14 C13 single 1.511 0.020
CC2 C14 C15 double 1.490 0.020
CC2 C19 C14 single 1.390 0.020
CC2 C15 C16 single 1.490 0.020
CC2 C15 C20 single 1.390 0.020
CC2 C16 C17 double 1.390 0.020
CC2 C23 C16 single 1.390 0.020
CC2 C17 C18 single 1.390 0.020
CC2 C18 C19 double 1.390 0.020
CC2 C20 C21 double 1.390 0.020
CC2 C21 C22 single 1.390 0.020
CC2 C22 C23 double 1.390 0.020
CC2 HO1 O1 single 0.967 0.020
CC2 H2 C2 single 1.083 0.020
CC2 H5 C5 single 1.083 0.020
CC2 H11 C11 single 1.059 0.020
CC2 H11A C11 single 1.059 0.020
CC2 H11B C11 single 1.059 0.020
CC2 H12 C12 single 1.059 0.020
CC2 H12A C12 single 1.059 0.020
CC2 H12B C12 single 1.059 0.020
CC2 H13 C13 single 1.092 0.020
CC2 H13A C13 single 1.092 0.020
CC2 H17 C17 single 1.083 0.020
CC2 H18 C18 single 1.083 0.020
CC2 H19 C19 single 1.083 0.020
CC2 H20 C20 single 1.083 0.020
CC2 H21 C21 single 1.083 0.020
CC2 H22 C22 single 1.083 0.020
CC2 H23 C23 single 1.083 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
CC2 O7 C8 O2 120.000 3.000
CC2 O7 C8 C9 120.000 3.000
CC2 O2 C8 C9 120.000 3.000
CC2 C8 O2 C3 120.000 3.000
CC2 C8 C9 C10 120.000 3.000
CC2 C8 C9 C13 120.000 3.000
CC2 C10 C9 C13 120.000 3.000
CC2 C9 C10 O1 120.000 3.000
CC2 C9 C10 C4 120.000 3.000
CC2 O1 C10 C4 120.000 3.000
CC2 C10 O1 HO1 109.470 3.000
CC2 C10 C4 C3 120.000 3.000
CC2 C10 C4 C5 120.000 3.000
CC2 C3 C4 C5 120.000 3.000
CC2 C4 C3 C2 120.000 3.000
CC2 C4 C3 O2 120.000 3.000
CC2 C2 C3 O2 120.000 3.000
CC2 C3 C2 H2 120.000 3.000
CC2 C3 C2 C1 120.000 3.000
CC2 H2 C2 C1 120.000 3.000
CC2 C4 C5 H5 120.000 3.000
CC2 C4 C5 C6 120.000 3.000
CC2 H5 C5 C6 120.000 3.000
CC2 C5 C6 C12 120.000 3.000
CC2 C5 C6 C1 120.000 3.000
CC2 C12 C6 C1 120.000 3.000
CC2 C6 C12 H12B 109.470 3.000
CC2 C6 C12 H12A 109.470 3.000
CC2 C6 C12 H12 109.470 3.000
CC2 H12B C12 H12A 109.470 3.000
CC2 H12B C12 H12 109.470 3.000
CC2 H12A C12 H12 109.470 3.000
CC2 C6 C1 C11 120.000 3.000
CC2 C6 C1 C2 120.000 3.000
CC2 C11 C1 C2 120.000 3.000
CC2 C1 C11 H11B 109.470 3.000
CC2 C1 C11 H11A 109.470 3.000
CC2 C1 C11 H11 109.470 3.000
CC2 H11B C11 H11A 109.470 3.000
CC2 H11B C11 H11 109.470 3.000
CC2 H11A C11 H11 109.470 3.000
CC2 C9 C13 H13 109.470 3.000
CC2 C9 C13 H13A 109.470 3.000
CC2 C9 C13 C14 109.470 3.000
CC2 H13 C13 H13A 107.900 3.000
CC2 H13 C13 C14 109.470 3.000
CC2 H13A C13 C14 109.470 3.000
CC2 C13 C14 C19 120.000 3.000
CC2 C13 C14 C15 120.000 3.000
CC2 C19 C14 C15 120.000 3.000
CC2 C14 C19 H19 120.000 3.000
CC2 C14 C19 C18 120.000 3.000
CC2 H19 C19 C18 120.000 3.000
CC2 C19 C18 H18 120.000 3.000
CC2 C19 C18 C17 120.000 3.000
CC2 H18 C18 C17 120.000 3.000
CC2 C18 C17 H17 120.000 3.000
CC2 C18 C17 C16 120.000 3.000
CC2 H17 C17 C16 120.000 3.000
CC2 C17 C16 C23 120.000 3.000
CC2 C17 C16 C15 120.000 3.000
CC2 C23 C16 C15 120.000 3.000
CC2 C16 C23 H23 120.000 3.000
CC2 C16 C23 C22 120.000 3.000
CC2 H23 C23 C22 120.000 3.000
CC2 C23 C22 H22 120.000 3.000
CC2 C23 C22 C21 120.000 3.000
CC2 H22 C22 C21 120.000 3.000
CC2 C22 C21 H21 120.000 3.000
CC2 C22 C21 C20 120.000 3.000
CC2 H21 C21 C20 120.000 3.000
CC2 C21 C20 H20 120.000 3.000
CC2 C21 C20 C15 120.000 3.000
CC2 H20 C20 C15 120.000 3.000
CC2 C20 C15 C14 120.000 3.000
CC2 C20 C15 C16 120.000 3.000
CC2 C14 C15 C16 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
CC2 CONST_1 O7 C8 O2 C3 180.000 0.000 0
CC2 CONST_2 C8 O2 C3 C4 0.000 0.000 0
CC2 CONST_3 O7 C8 C9 C13 0.000 0.000 0
CC2 CONST_4 C8 C9 C10 C4 0.000 0.000 0
CC2 var_1 C9 C10 O1 HO1 -179.990 20.000 1
CC2 CONST_5 C9 C10 C4 C5 180.000 0.000 0
CC2 CONST_6 C10 C4 C3 C2 180.000 0.000 0
CC2 CONST_7 C4 C3 C2 C1 0.000 0.000 0
CC2 CONST_8 C10 C4 C5 C6 180.000 0.000 0
CC2 CONST_9 C4 C5 C6 C1 0.000 0.000 0
CC2 var_2 C5 C6 C12 H12 -89.983 20.000 1
CC2 CONST_10 C5 C6 C1 C11 180.000 0.000 0
CC2 CONST_11 C6 C1 C2 C3 0.000 0.000 0
CC2 var_3 C6 C1 C11 H11 -90.260 20.000 1
CC2 var_4 C8 C9 C13 C14 -85.496 20.000 2
CC2 var_5 C9 C13 C14 C19 -5.713 20.000 2
CC2 CONST_12 C13 C14 C15 C20 0.000 0.000 0
CC2 CONST_13 C13 C14 C19 C18 180.000 0.000 0
CC2 CONST_14 C14 C19 C18 C17 0.000 0.000 0
CC2 CONST_15 C19 C18 C17 C16 0.000 0.000 0
CC2 CONST_16 C18 C17 C16 C23 180.000 0.000 0
CC2 CONST_17 C17 C16 C23 C22 180.000 0.000 0
CC2 CONST_18 C16 C23 C22 C21 0.000 0.000 0
CC2 CONST_19 C23 C22 C21 C20 0.000 0.000 0
CC2 CONST_20 C22 C21 C20 C15 0.000 0.000 0
CC2 CONST_21 C21 C20 C15 C14 180.000 0.000 0
CC2 CONST_22 C20 C15 C16 C17 180.000 0.000 0
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
CC2 plan-1 C1 0.020
CC2 plan-1 C2 0.020
CC2 plan-1 C6 0.020
CC2 plan-1 C11 0.020
CC2 plan-1 C5 0.020
CC2 plan-1 C3 0.020
CC2 plan-1 H2 0.020
CC2 plan-1 O2 0.020
CC2 plan-1 C4 0.020
CC2 plan-1 C8 0.020
CC2 plan-1 C9 0.020
CC2 plan-1 C10 0.020
CC2 plan-1 H5 0.020
CC2 plan-1 C12 0.020
CC2 plan-1 O7 0.020
CC2 plan-1 C13 0.020
CC2 plan-1 O1 0.020
CC2 plan-2 C14 0.020
CC2 plan-2 C13 0.020
CC2 plan-2 C15 0.020
CC2 plan-2 C19 0.020
CC2 plan-2 C17 0.020
CC2 plan-2 C18 0.020
CC2 plan-2 C16 0.020
CC2 plan-2 C20 0.020
CC2 plan-2 C21 0.020
CC2 plan-2 C22 0.020
CC2 plan-2 C23 0.020
CC2 plan-2 H17 0.020
CC2 plan-2 H18 0.020
CC2 plan-2 H19 0.020
CC2 plan-2 H20 0.020
CC2 plan-2 H21 0.020
CC2 plan-2 H22 0.020
CC2 plan-2 H23 0.020
# ------------------------------------------------------
|
