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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
CCA CCA '"2-BENZOYLOXY-8-METHYL-8-AZA-BICYCLO' non-polymer 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCA
#
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
CCA O3 O O -0.500 0.000 0.000 0.000
CCA C2 C C 0.000 -0.668 1.052 -0.113
CCA C4 C CR6 0.000 0.018 2.342 -0.335
CCA C13 C CR16 0.000 -0.725 3.517 -0.467
CCA H14 H H 0.000 -1.806 3.485 -0.411
CCA C11 C CR16 0.000 -0.078 4.718 -0.668
CCA H12 H H 0.000 -0.652 5.632 -0.762
CCA C9 C CR16 0.000 1.302 4.759 -0.751
CCA H10 H H 0.000 1.804 5.705 -0.913
CCA C7 C CR16 0.000 2.044 3.598 -0.626
CCA H8 H H 0.000 3.124 3.637 -0.692
CCA C5 C CR16 0.000 1.411 2.390 -0.419
CCA H6 H H 0.000 1.992 1.482 -0.321
CCA O1 O O2 -0.500 -1.916 1.011 -0.039
CCA C29 C CH1 0.000 -2.686 -0.259 0.185
CCA H30 H H 0.000 -2.059 -0.949 0.768
CCA C8 C CH1 0.000 -3.988 -0.018 0.954
CCA H9 H H 0.000 -3.757 0.347 1.964
CCA C6 C C 0.000 -4.821 1.004 0.226
CCA O7 O O -0.500 -4.448 1.438 -0.886
CCA O5 O O2 -0.500 -5.887 1.419 0.733
CCA C1 C CH3 0.000 -6.769 2.434 0.068
CCA H4 H H 0.000 -7.118 2.066 -0.869
CCA H3 H H 0.000 -7.612 2.651 0.682
CCA H2 H H 0.000 -6.232 3.338 -0.102
CCA C26 C CH2 0.000 -2.995 -0.909 -1.166
CCA H27 H H 0.000 -2.063 -1.180 -1.667
CCA H28 H H 0.000 -3.554 -0.210 -1.792
CCA C24 C CH1 0.000 -3.837 -2.173 -0.929
CCA H25 H H 0.000 -3.976 -2.758 -1.850
CCA N12 N NT1 1.000 -5.130 -1.737 -0.339
CCA H13 H H 0.000 -5.515 -0.931 -0.859
CCA C14 C CH3 0.000 -6.088 -2.851 -0.324
CCA H17 H H 0.000 -6.335 -3.117 -1.318
CCA H16 H H 0.000 -5.654 -3.683 0.166
CCA H15 H H 0.000 -6.965 -2.556 0.191
CCA C21 C CH2 0.000 -3.152 -2.995 0.186
CCA H22 H H 0.000 -2.070 -2.847 0.190
CCA H23 H H 0.000 -3.372 -4.061 0.096
CCA C18 C CH2 0.000 -3.751 -2.454 1.501
CCA H19 H H 0.000 -2.986 -2.013 2.143
CCA H20 H H 0.000 -4.284 -3.231 2.053
CCA C10 C CH1 0.000 -4.764 -1.341 1.050
CCA H11 H H 0.000 -5.638 -1.271 1.713
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
CCA O3 n/a C2 START
CCA C2 O3 O1 .
CCA C4 C2 C13 .
CCA C13 C4 C11 .
CCA H14 C13 . .
CCA C11 C13 C9 .
CCA H12 C11 . .
CCA C9 C11 C7 .
CCA H10 C9 . .
CCA C7 C9 C5 .
CCA H8 C7 . .
CCA C5 C7 H6 .
CCA H6 C5 . .
CCA O1 C2 C29 .
CCA C29 O1 C26 .
CCA H30 C29 . .
CCA C8 C29 C6 .
CCA H9 C8 . .
CCA C6 C8 O5 .
CCA O7 C6 . .
CCA O5 C6 C1 .
CCA C1 O5 H2 .
CCA H4 C1 . .
CCA H3 C1 . .
CCA H2 C1 . .
CCA C26 C29 C24 .
CCA H27 C26 . .
CCA H28 C26 . .
CCA C24 C26 C21 .
CCA H25 C24 . .
CCA N12 C24 C14 .
CCA H13 N12 . .
CCA C14 N12 H15 .
CCA H17 C14 . .
CCA H16 C14 . .
CCA H15 C14 . .
CCA C21 C24 C18 .
CCA H22 C21 . .
CCA H23 C21 . .
CCA C18 C21 C10 .
CCA H19 C18 . .
CCA H20 C18 . .
CCA C10 C18 H11 .
CCA H11 C10 . END
CCA C8 C10 . ADD
CCA C10 N12 . ADD
CCA C4 C5 . 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
CCA C1 O5 single 1.426 0.020
CCA H2 C1 single 1.059 0.020
CCA H3 C1 single 1.059 0.020
CCA H4 C1 single 1.059 0.020
CCA O5 C6 deloc 1.454 0.020
CCA O7 C6 deloc 1.220 0.020
CCA C6 C8 single 1.500 0.020
CCA C8 C10 single 1.524 0.020
CCA C8 C29 single 1.524 0.020
CCA H9 C8 single 1.099 0.020
CCA C10 N12 single 1.475 0.020
CCA C10 C18 single 1.524 0.020
CCA H11 C10 single 1.099 0.020
CCA C14 N12 single 1.472 0.020
CCA N12 C24 single 1.475 0.020
CCA H13 N12 single 1.033 0.020
CCA H15 C14 single 1.059 0.020
CCA H16 C14 single 1.059 0.020
CCA H17 C14 single 1.059 0.020
CCA C18 C21 single 1.524 0.020
CCA H19 C18 single 1.092 0.020
CCA H20 C18 single 1.092 0.020
CCA C21 C24 single 1.524 0.020
CCA H22 C21 single 1.092 0.020
CCA H23 C21 single 1.092 0.020
CCA C24 C26 single 1.524 0.020
CCA H25 C24 single 1.099 0.020
CCA C26 C29 single 1.524 0.020
CCA H27 C26 single 1.092 0.020
CCA H28 C26 single 1.092 0.020
CCA C29 O1 single 1.426 0.020
CCA H30 C29 single 1.099 0.020
CCA O1 C2 deloc 1.454 0.020
CCA C2 O3 deloc 1.220 0.020
CCA C4 C2 single 1.500 0.020
CCA C4 C5 double 1.390 0.020
CCA C13 C4 single 1.390 0.020
CCA C5 C7 single 1.390 0.020
CCA H6 C5 single 1.083 0.020
CCA C7 C9 double 1.390 0.020
CCA H8 C7 single 1.083 0.020
CCA C9 C11 single 1.390 0.020
CCA H10 C9 single 1.083 0.020
CCA C11 C13 double 1.390 0.020
CCA H12 C11 single 1.083 0.020
CCA H14 C13 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
CCA O3 C2 C4 120.500 3.000
CCA O3 C2 O1 119.000 3.000
CCA C4 C2 O1 120.000 3.000
CCA C2 C4 C13 120.000 3.000
CCA C2 C4 C5 120.000 3.000
CCA C13 C4 C5 120.000 3.000
CCA C4 C13 H14 120.000 3.000
CCA C4 C13 C11 120.000 3.000
CCA H14 C13 C11 120.000 3.000
CCA C13 C11 H12 120.000 3.000
CCA C13 C11 C9 120.000 3.000
CCA H12 C11 C9 120.000 3.000
CCA C11 C9 H10 120.000 3.000
CCA C11 C9 C7 120.000 3.000
CCA H10 C9 C7 120.000 3.000
CCA C9 C7 H8 120.000 3.000
CCA C9 C7 C5 120.000 3.000
CCA H8 C7 C5 120.000 3.000
CCA C7 C5 H6 120.000 3.000
CCA C7 C5 C4 120.000 3.000
CCA H6 C5 C4 120.000 3.000
CCA C2 O1 C29 111.800 3.000
CCA O1 C29 H30 109.470 3.000
CCA O1 C29 C8 109.470 3.000
CCA O1 C29 C26 109.470 3.000
CCA H30 C29 C8 108.340 3.000
CCA H30 C29 C26 108.340 3.000
CCA C8 C29 C26 111.000 3.000
CCA C29 C8 H9 108.340 3.000
CCA C29 C8 C6 109.470 3.000
CCA C29 C8 C10 111.000 3.000
CCA H9 C8 C6 108.810 3.000
CCA H9 C8 C10 108.340 3.000
CCA C6 C8 C10 109.470 3.000
CCA C8 C6 O7 120.500 3.000
CCA C8 C6 O5 120.000 3.000
CCA O7 C6 O5 119.000 3.000
CCA C6 O5 C1 120.000 3.000
CCA O5 C1 H4 109.470 3.000
CCA O5 C1 H3 109.470 3.000
CCA O5 C1 H2 109.470 3.000
CCA H4 C1 H3 109.470 3.000
CCA H4 C1 H2 109.470 3.000
CCA H3 C1 H2 109.470 3.000
CCA C29 C26 H27 109.470 3.000
CCA C29 C26 H28 109.470 3.000
CCA C29 C26 C24 111.000 3.000
CCA H27 C26 H28 107.900 3.000
CCA H27 C26 C24 109.470 3.000
CCA H28 C26 C24 109.470 3.000
CCA C26 C24 H25 108.340 3.000
CCA C26 C24 N12 109.500 3.000
CCA C26 C24 C21 109.470 3.000
CCA H25 C24 N12 109.500 3.000
CCA H25 C24 C21 108.340 3.000
CCA N12 C24 C21 109.500 3.000
CCA C24 N12 H13 109.500 3.000
CCA C24 N12 C14 109.500 3.000
CCA C24 N12 C10 109.500 3.000
CCA H13 N12 C14 109.500 3.000
CCA H13 N12 C10 109.500 3.000
CCA C14 N12 C10 109.500 3.000
CCA N12 C14 H17 109.500 3.000
CCA N12 C14 H16 109.500 3.000
CCA N12 C14 H15 109.500 3.000
CCA H17 C14 H16 109.470 3.000
CCA H17 C14 H15 109.470 3.000
CCA H16 C14 H15 109.470 3.000
CCA C24 C21 H22 109.470 3.000
CCA C24 C21 H23 109.470 3.000
CCA C24 C21 C18 111.000 3.000
CCA H22 C21 H23 107.900 3.000
CCA H22 C21 C18 109.470 3.000
CCA H23 C21 C18 109.470 3.000
CCA C21 C18 H19 109.470 3.000
CCA C21 C18 H20 109.470 3.000
CCA C21 C18 C10 111.000 3.000
CCA H19 C18 H20 107.900 3.000
CCA H19 C18 C10 109.470 3.000
CCA H20 C18 C10 109.470 3.000
CCA C18 C10 H11 108.340 3.000
CCA C18 C10 C8 111.000 3.000
CCA C18 C10 N12 109.500 3.000
CCA C8 C10 N12 109.500 3.000
CCA H11 C10 C8 108.340 3.000
CCA H11 C10 N12 109.500 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
CCA var_1 O3 C2 C4 C13 179.738 20.000 1
CCA CONST_1 C2 C4 C5 C7 180.000 0.000 0
CCA CONST_2 C2 C4 C13 C11 180.000 0.000 0
CCA CONST_3 C4 C13 C11 C9 0.000 0.000 0
CCA CONST_4 C13 C11 C9 C7 0.000 0.000 0
CCA CONST_5 C11 C9 C7 C5 0.000 0.000 0
CCA CONST_6 C9 C7 C5 C4 0.000 0.000 0
CCA var_2 O3 C2 O1 C29 0.028 20.000 1
CCA var_3 C2 O1 C29 C26 -88.653 20.000 1
CCA var_4 O1 C29 C8 C6 60.000 20.000 3
CCA var_5 C29 C8 C10 C18 60.000 20.000 3
CCA var_6 C29 C8 C6 O5 -174.938 20.000 3
CCA var_7 C8 C6 O5 C1 -179.973 20.000 1
CCA var_8 C6 O5 C1 H2 -59.117 20.000 1
CCA var_9 O1 C29 C26 C24 180.000 20.000 3
CCA var_10 C29 C26 C24 C21 -60.000 20.000 3
CCA var_11 C26 C24 N12 C14 180.000 20.000 1
CCA var_12 C24 N12 C14 H15 173.975 20.000 1
CCA var_13 C26 C24 C21 C18 88.586 20.000 3
CCA var_14 C24 C21 C18 C10 0.256 20.000 3
CCA var_15 C21 C18 C10 C8 -88.492 20.000 3
CCA var_16 C18 C10 N12 C24 -30.000 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
CCA chir_01 C8 C6 C10 C29 negativ
CCA chir_02 C10 C8 N12 C18 negativ
CCA chir_03 N12 C10 C14 C24 positiv
CCA chir_04 C24 N12 C21 C26 positiv
CCA chir_05 C29 C8 C26 O1 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
CCA plan-1 C6 0.020
CCA plan-1 O5 0.020
CCA plan-1 O7 0.020
CCA plan-1 C8 0.020
CCA plan-2 C2 0.020
CCA plan-2 O1 0.020
CCA plan-2 O3 0.020
CCA plan-2 C4 0.020
CCA plan-3 C4 0.020
CCA plan-3 C2 0.020
CCA plan-3 C5 0.020
CCA plan-3 C13 0.020
CCA plan-3 C7 0.020
CCA plan-3 C9 0.020
CCA plan-3 C11 0.020
CCA plan-3 H6 0.020
CCA plan-3 H8 0.020
CCA plan-3 H10 0.020
CCA plan-3 H12 0.020
CCA plan-3 H14 0.020
# ------------------------------------------------------
|
