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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
ROS ROS 'N,N'-TETRAMETHYL-ROSAMINE ' non-polymer 49 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ROS
#
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
ROS C23 C CH3 0.000 0.000 0.000 0.000
ROS H231 H H 0.000 -0.420 -0.958 -0.172
ROS H232 H H 0.000 0.641 0.252 -0.805
ROS H233 H H 0.000 0.558 -0.018 0.901
ROS N2 N N 0.000 -1.070 0.994 0.105
ROS C22 C CH3 0.000 -0.742 2.415 0.241
ROS H223 H H 0.000 -0.103 2.553 1.074
ROS H222 H H 0.000 -0.253 2.752 -0.637
ROS H221 H H 0.000 -1.631 2.973 0.383
ROS C6 C CR6 0.000 -2.374 0.596 0.077
ROS C5 C CR16 0.000 -3.391 1.552 0.043
ROS H5 H H 0.000 -3.144 2.607 0.041
ROS C7 C CR16 0.000 -2.687 -0.774 0.080
ROS H7 H H 0.000 -1.891 -1.508 0.106
ROS C8 C CR16 0.000 -3.982 -1.182 0.051
ROS H8 H H 0.000 -4.218 -2.239 0.053
ROS C9 C CR66 0.000 -5.018 -0.229 0.017
ROS C4 C CR66 0.000 -4.713 1.150 0.014
ROS O2 O O2 0.000 -5.699 2.072 -0.019
ROS C10 C CR6 0.000 -6.371 -0.643 -0.013
ROS C11 C CR66 0.000 -7.376 0.354 -0.047
ROS C3 C CR66 0.000 -7.002 1.717 -0.048
ROS C2 C CR16 0.000 -7.984 2.689 -0.088
ROS H2 H H 0.000 -7.709 3.737 -0.099
ROS C12 C CR16 0.000 -8.735 -0.004 -0.079
ROS H12 H H 0.000 -9.020 -1.049 -0.078
ROS C13 C CR16 0.000 -9.691 0.961 -0.111
ROS H13 H H 0.000 -10.738 0.682 -0.136
ROS C1 C CR6 0.000 -9.329 2.318 -0.113
ROS N1 N N 1.000 -10.295 3.277 -0.146
ROS C21 C CH3 0.000 -9.922 4.694 -0.148
ROS H213 H H 0.000 -9.371 4.918 0.729
ROS H212 H H 0.000 -9.327 4.904 -0.999
ROS H211 H H 0.000 -10.797 5.292 -0.175
ROS C20 C CH3 0.000 -11.709 2.892 -0.179
ROS H203 H H 0.000 -11.898 2.310 -1.044
ROS H202 H H 0.000 -11.943 2.325 0.684
ROS H201 H H 0.000 -12.314 3.762 -0.203
ROS C14 C CR6 0.000 -6.726 -2.075 -0.009
ROS C19 C CR16 0.000 -6.376 -2.888 -1.091
ROS H19 H H 0.000 -5.847 -2.467 -1.938
ROS C18 C CR16 0.000 -6.706 -4.227 -1.078
ROS H18 H H 0.000 -6.429 -4.859 -1.912
ROS C17 C CR16 0.000 -7.391 -4.764 -0.003
ROS H17 H H 0.000 -7.652 -5.815 0.000
ROS C16 C CR16 0.000 -7.746 -3.964 1.070
ROS H16 H H 0.000 -8.282 -4.391 1.908
ROS C15 C CR16 0.000 -7.418 -2.625 1.074
ROS H15 H H 0.000 -7.695 -2.001 1.914
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
ROS C23 n/a N2 START
ROS H231 C23 . .
ROS H232 C23 . .
ROS H233 C23 . .
ROS N2 C23 C6 .
ROS C22 N2 H221 .
ROS H223 C22 . .
ROS H222 C22 . .
ROS H221 C22 . .
ROS C6 N2 C7 .
ROS C5 C6 H5 .
ROS H5 C5 . .
ROS C7 C6 C8 .
ROS H7 C7 . .
ROS C8 C7 C9 .
ROS H8 C8 . .
ROS C9 C8 C10 .
ROS C4 C9 O2 .
ROS O2 C4 . .
ROS C10 C9 C14 .
ROS C11 C10 C12 .
ROS C3 C11 C2 .
ROS C2 C3 H2 .
ROS H2 C2 . .
ROS C12 C11 C13 .
ROS H12 C12 . .
ROS C13 C12 C1 .
ROS H13 C13 . .
ROS C1 C13 N1 .
ROS N1 C1 C20 .
ROS C21 N1 H211 .
ROS H213 C21 . .
ROS H212 C21 . .
ROS H211 C21 . .
ROS C20 N1 H201 .
ROS H203 C20 . .
ROS H202 C20 . .
ROS H201 C20 . .
ROS C14 C10 C19 .
ROS C19 C14 C18 .
ROS H19 C19 . .
ROS C18 C19 C17 .
ROS H18 C18 . .
ROS C17 C18 C16 .
ROS H17 C17 . .
ROS C16 C17 C15 .
ROS H16 C16 . .
ROS C15 C16 H15 .
ROS H15 C15 . END
ROS C1 C2 . ADD
ROS C3 O2 . ADD
ROS C4 C5 . ADD
ROS C14 C15 . 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
ROS C1 C2 single 1.390 0.020
ROS C1 C13 single 1.390 0.020
ROS N1 C1 double 1.355 0.020
ROS C2 C3 double 1.390 0.020
ROS H2 C2 single 1.083 0.020
ROS C3 O2 single 1.370 0.020
ROS C3 C11 single 1.490 0.020
ROS O2 C4 single 1.370 0.020
ROS C4 C5 single 1.390 0.020
ROS C4 C9 double 1.490 0.020
ROS C5 C6 double 1.390 0.020
ROS H5 C5 single 1.083 0.020
ROS C7 C6 single 1.390 0.020
ROS C6 N2 single 1.400 0.020
ROS C8 C7 double 1.390 0.020
ROS H7 C7 single 1.083 0.020
ROS C9 C8 single 1.390 0.020
ROS H8 C8 single 1.083 0.020
ROS C10 C9 single 1.490 0.020
ROS C11 C10 double 1.490 0.020
ROS C14 C10 single 1.487 0.020
ROS C12 C11 single 1.390 0.020
ROS C13 C12 double 1.390 0.020
ROS H12 C12 single 1.083 0.020
ROS H13 C13 single 1.083 0.020
ROS C14 C15 double 1.390 0.020
ROS C19 C14 single 1.390 0.020
ROS C15 C16 single 1.390 0.020
ROS H15 C15 single 1.083 0.020
ROS C16 C17 double 1.390 0.020
ROS H16 C16 single 1.083 0.020
ROS C17 C18 single 1.390 0.020
ROS H17 C17 single 1.083 0.020
ROS C18 C19 double 1.390 0.020
ROS H18 C18 single 1.083 0.020
ROS H19 C19 single 1.083 0.020
ROS C20 N1 single 1.455 0.020
ROS C21 N1 single 1.455 0.020
ROS H201 C20 single 1.059 0.020
ROS H202 C20 single 1.059 0.020
ROS H203 C20 single 1.059 0.020
ROS H211 C21 single 1.059 0.020
ROS H212 C21 single 1.059 0.020
ROS H213 C21 single 1.059 0.020
ROS C22 N2 single 1.455 0.020
ROS N2 C23 single 1.455 0.020
ROS H221 C22 single 1.059 0.020
ROS H222 C22 single 1.059 0.020
ROS H223 C22 single 1.059 0.020
ROS H231 C23 single 1.059 0.020
ROS H232 C23 single 1.059 0.020
ROS H233 C23 single 1.059 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
ROS H231 C23 H232 109.470 3.000
ROS H231 C23 H233 109.470 3.000
ROS H232 C23 H233 109.470 3.000
ROS H231 C23 N2 109.470 3.000
ROS H232 C23 N2 109.470 3.000
ROS H233 C23 N2 109.470 3.000
ROS C23 N2 C22 120.000 3.000
ROS C23 N2 C6 120.000 3.000
ROS C22 N2 C6 120.000 3.000
ROS N2 C22 H223 109.470 3.000
ROS N2 C22 H222 109.470 3.000
ROS N2 C22 H221 109.470 3.000
ROS H223 C22 H222 109.470 3.000
ROS H223 C22 H221 109.470 3.000
ROS H222 C22 H221 109.470 3.000
ROS N2 C6 C5 120.000 3.000
ROS N2 C6 C7 120.000 3.000
ROS C5 C6 C7 120.000 3.000
ROS C6 C5 H5 120.000 3.000
ROS C6 C5 C4 120.000 3.000
ROS H5 C5 C4 120.000 3.000
ROS C6 C7 H7 120.000 3.000
ROS C6 C7 C8 120.000 3.000
ROS H7 C7 C8 120.000 3.000
ROS C7 C8 H8 120.000 3.000
ROS C7 C8 C9 120.000 3.000
ROS H8 C8 C9 120.000 3.000
ROS C8 C9 C4 120.000 3.000
ROS C8 C9 C10 120.000 3.000
ROS C4 C9 C10 120.000 3.000
ROS C9 C4 O2 120.000 3.000
ROS C9 C4 C5 120.000 3.000
ROS O2 C4 C5 120.000 3.000
ROS C4 O2 C3 120.000 3.000
ROS C9 C10 C11 120.000 3.000
ROS C9 C10 C14 120.000 3.000
ROS C11 C10 C14 120.000 3.000
ROS C10 C11 C3 120.000 3.000
ROS C10 C11 C12 120.000 3.000
ROS C3 C11 C12 120.000 3.000
ROS C11 C3 C2 120.000 3.000
ROS C11 C3 O2 120.000 3.000
ROS C2 C3 O2 120.000 3.000
ROS C3 C2 H2 120.000 3.000
ROS C3 C2 C1 120.000 3.000
ROS H2 C2 C1 120.000 3.000
ROS C11 C12 H12 120.000 3.000
ROS C11 C12 C13 120.000 3.000
ROS H12 C12 C13 120.000 3.000
ROS C12 C13 H13 120.000 3.000
ROS C12 C13 C1 120.000 3.000
ROS H13 C13 C1 120.000 3.000
ROS C13 C1 N1 120.000 3.000
ROS C13 C1 C2 120.000 3.000
ROS N1 C1 C2 120.000 3.000
ROS C1 N1 C21 120.000 3.000
ROS C1 N1 C20 120.000 3.000
ROS C21 N1 C20 120.000 3.000
ROS N1 C21 H213 109.470 3.000
ROS N1 C21 H212 109.470 3.000
ROS N1 C21 H211 109.470 3.000
ROS H213 C21 H212 109.470 3.000
ROS H213 C21 H211 109.470 3.000
ROS H212 C21 H211 109.470 3.000
ROS N1 C20 H203 109.470 3.000
ROS N1 C20 H202 109.470 3.000
ROS N1 C20 H201 109.470 3.000
ROS H203 C20 H202 109.470 3.000
ROS H203 C20 H201 109.470 3.000
ROS H202 C20 H201 109.470 3.000
ROS C10 C14 C19 120.000 3.000
ROS C10 C14 C15 120.000 3.000
ROS C19 C14 C15 120.000 3.000
ROS C14 C19 H19 120.000 3.000
ROS C14 C19 C18 120.000 3.000
ROS H19 C19 C18 120.000 3.000
ROS C19 C18 H18 120.000 3.000
ROS C19 C18 C17 120.000 3.000
ROS H18 C18 C17 120.000 3.000
ROS C18 C17 H17 120.000 3.000
ROS C18 C17 C16 120.000 3.000
ROS H17 C17 C16 120.000 3.000
ROS C17 C16 H16 120.000 3.000
ROS C17 C16 C15 120.000 3.000
ROS H16 C16 C15 120.000 3.000
ROS C16 C15 H15 120.000 3.000
ROS C16 C15 C14 120.000 3.000
ROS H15 C15 C14 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
ROS var_1 H233 C23 N2 C6 -115.315 20.000 1
ROS var_2 C23 N2 C22 H221 -175.330 20.000 1
ROS var_3 C23 N2 C6 C7 6.279 20.000 1
ROS CONST_1 N2 C6 C5 C4 180.000 0.000 0
ROS CONST_2 N2 C6 C7 C8 180.000 0.000 0
ROS CONST_3 C6 C7 C8 C9 0.000 0.000 0
ROS CONST_4 C7 C8 C9 C10 180.000 0.000 0
ROS CONST_5 C8 C9 C4 O2 180.000 0.000 0
ROS CONST_6 C9 C4 C5 C6 0.000 0.000 0
ROS CONST_7 C9 C4 O2 C3 0.000 0.000 0
ROS CONST_8 C8 C9 C10 C14 0.000 0.000 0
ROS CONST_9 C9 C10 C11 C12 180.000 0.000 0
ROS CONST_10 C10 C11 C3 C2 180.000 0.000 0
ROS CONST_11 C11 C3 O2 C4 0.000 0.000 0
ROS CONST_12 C11 C3 C2 C1 0.000 0.000 0
ROS CONST_13 C10 C11 C12 C13 180.000 0.000 0
ROS CONST_14 C11 C12 C13 C1 0.000 0.000 0
ROS CONST_15 C12 C13 C1 N1 180.000 0.000 0
ROS CONST_16 C13 C1 C2 C3 0.000 0.000 0
ROS CONST_17 C13 C1 N1 C20 0.045 0.000 0
ROS var_4 C1 N1 C21 H211 -179.959 20.000 1
ROS var_5 C1 N1 C20 H201 179.999 20.000 1
ROS CONST_18 C9 C10 C14 C19 0.000 0.000 0
ROS CONST_19 C10 C14 C15 C16 180.000 0.000 0
ROS CONST_20 C10 C14 C19 C18 180.000 0.000 0
ROS CONST_21 C14 C19 C18 C17 0.000 0.000 0
ROS CONST_22 C19 C18 C17 C16 0.000 0.000 0
ROS CONST_23 C18 C17 C16 C15 0.000 0.000 0
ROS CONST_24 C17 C16 C15 C14 0.000 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
ROS plan-1 C1 0.020
ROS plan-1 C2 0.020
ROS plan-1 C13 0.020
ROS plan-1 N1 0.020
ROS plan-1 C12 0.020
ROS plan-1 C3 0.020
ROS plan-1 H2 0.020
ROS plan-1 O2 0.020
ROS plan-1 C11 0.020
ROS plan-1 C10 0.020
ROS plan-1 C9 0.020
ROS plan-1 C14 0.020
ROS plan-1 H12 0.020
ROS plan-1 H13 0.020
ROS plan-1 C20 0.020
ROS plan-1 C21 0.020
ROS plan-1 C4 0.020
ROS plan-1 C5 0.020
ROS plan-1 C6 0.020
ROS plan-1 C7 0.020
ROS plan-1 C8 0.020
ROS plan-1 H5 0.020
ROS plan-1 N2 0.020
ROS plan-1 H7 0.020
ROS plan-1 H8 0.020
ROS plan-2 C14 0.020
ROS plan-2 C10 0.020
ROS plan-2 C15 0.020
ROS plan-2 C19 0.020
ROS plan-2 C16 0.020
ROS plan-2 C17 0.020
ROS plan-2 C18 0.020
ROS plan-2 H15 0.020
ROS plan-2 H16 0.020
ROS plan-2 H17 0.020
ROS plan-2 H18 0.020
ROS plan-2 H19 0.020
ROS plan-3 N2 0.020
ROS plan-3 C6 0.020
ROS plan-3 C22 0.020
ROS plan-3 C23 0.020
# ------------------------------------------------------
|
