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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
CFC CFC '1-CARBOXY-1'-[(DIMETHYLAMINO)-CARBON' non-polymer 33 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CFC
#
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
CFC O3 O OC -0.500 36.017 -11.739 22.568
CFC C14 C C 0.000 34.946 -11.327 23.067
CFC O2 O OC -0.500 34.979 -10.631 24.106
CFC C6 C CT 0.000 33.702 -11.706 22.396
CFC FE FE FE 0.000 32.739 -10.609 21.006
CFC C2 C CH1 0.000 33.468 -8.738 20.999
CFC H2 H H 0.000 34.055 -8.270 21.802
CFC C3 C CH1 0.000 32.084 -8.705 20.873
CFC H3 H H 0.000 31.384 -8.213 21.563
CFC C4 C CH1 0.000 31.740 -9.406 19.726
CFC H4 H H 0.000 30.720 -9.568 19.350
CFC C5 C CH1 0.000 32.911 -9.868 19.136
CFC H5 H H 0.000 32.979 -10.458 18.211
CFC C7 C CH1 0.000 32.463 -11.298 22.877
CFC H7 H H 0.000 32.287 -10.685 23.772
CFC C8 C CH1 0.000 31.486 -11.808 22.030
CFC H8 H H 0.000 30.401 -11.668 22.137
CFC C9 C CH1 0.000 32.121 -12.529 21.026
CFC H9 H H 0.000 31.627 -13.057 20.199
CFC C10 C CH1 0.000 33.491 -12.468 21.254
CFC H10 H H 0.000 34.270 -12.937 20.637
CFC C1 C CT 0.000 33.980 -9.458 19.924
CFC C11 C C 0.000 35.360 -9.919 19.482
CFC O1 O O 0.000 35.436 -11.006 18.829
CFC N1 N N 0.000 36.433 -9.286 19.895
CFC C13 C CH3 0.000 36.672 -8.049 20.650
CFC H133 H H 0.000 36.257 -7.226 20.126
CFC H132 H H 0.000 36.218 -8.121 21.605
CFC H131 H H 0.000 37.715 -7.900 20.768
CFC C12 C CH3 0.000 37.670 -9.992 19.518
CFC H123 H H 0.000 37.674 -10.961 19.949
CFC H122 H H 0.000 37.724 -10.079 18.462
CFC H121 H H 0.000 38.512 -9.450 19.868
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
CFC O3 n/a C14 START
CFC C14 O3 C6 .
CFC O2 C14 . .
CFC C6 C14 FE .
CFC FE C6 C1 .
CFC C2 FE H2 .
CFC H2 C2 . .
CFC C3 FE H3 .
CFC H3 C3 . .
CFC C4 FE H4 .
CFC H4 C4 . .
CFC C5 FE H5 .
CFC H5 C5 . .
CFC C7 FE H7 .
CFC H7 C7 . .
CFC C8 FE H8 .
CFC H8 C8 . .
CFC C9 FE H9 .
CFC H9 C9 . .
CFC C10 FE H10 .
CFC H10 C10 . .
CFC C1 FE C11 .
CFC C11 C1 N1 .
CFC O1 C11 . .
CFC N1 C11 C12 .
CFC C13 N1 H131 .
CFC H133 C13 . .
CFC H132 C13 . .
CFC H131 C13 . .
CFC C12 N1 H121 .
CFC H123 C12 . .
CFC H122 C12 . .
CFC H121 C12 . END
CFC C1 C2 . ADD
CFC C1 C5 . ADD
CFC C2 C3 . ADD
CFC C3 C4 . ADD
CFC C4 C5 . ADD
CFC C6 C7 . ADD
CFC C6 C10 . ADD
CFC C7 C8 . ADD
CFC C8 C9 . ADD
CFC C9 C10 . 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
CFC C1 C2 single 1.524 0.020
CFC C1 C5 single 1.524 0.020
CFC C11 C1 single 1.507 0.020
CFC C1 FE single 1.997 0.020
CFC C2 C3 single 1.524 0.020
CFC C2 FE single 2.000 0.020
CFC H2 C2 single 1.099 0.020
CFC C3 C4 single 1.524 0.020
CFC C3 FE single 2.000 0.020
CFC H3 C3 single 1.099 0.020
CFC C4 C5 single 1.524 0.020
CFC C4 FE single 2.000 0.020
CFC H4 C4 single 1.099 0.020
CFC C5 FE single 2.000 0.020
CFC H5 C5 single 1.099 0.020
CFC C6 C7 single 1.524 0.020
CFC C6 C10 single 1.524 0.020
CFC FE C6 single 1.997 0.020
CFC C6 C14 single 1.507 0.020
CFC C7 C8 single 1.524 0.020
CFC C7 FE single 2.000 0.020
CFC H7 C7 single 1.099 0.020
CFC C8 C9 single 1.524 0.020
CFC C8 FE single 2.000 0.020
CFC H8 C8 single 1.099 0.020
CFC C9 C10 single 1.524 0.020
CFC C9 FE single 2.000 0.020
CFC H9 C9 single 1.099 0.020
CFC C10 FE single 2.000 0.020
CFC H10 C10 single 1.099 0.020
CFC O1 C11 double 1.220 0.020
CFC O2 C14 deloc 1.250 0.020
CFC N1 C11 single 1.330 0.020
CFC C14 O3 deloc 1.250 0.020
CFC C12 N1 single 1.455 0.020
CFC C13 N1 single 1.455 0.020
CFC H121 C12 single 1.059 0.020
CFC H122 C12 single 1.059 0.020
CFC H123 C12 single 1.059 0.020
CFC H131 C13 single 1.059 0.020
CFC H132 C13 single 1.059 0.020
CFC H133 C13 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
CFC O3 C14 O2 123.000 3.000
CFC O3 C14 C6 118.500 3.000
CFC O2 C14 C6 118.500 3.000
CFC C14 C6 FE 109.500 3.000
CFC C14 C6 C7 109.470 3.000
CFC C14 C6 C10 109.470 3.000
CFC C7 C6 C10 111.000 3.000
CFC FE C6 C7 67.691 3.000
CFC FE C6 C10 67.691 3.000
CFC C6 FE C2 90.000 3.000
CFC C6 FE C3 90.000 3.000
CFC C6 FE C4 180.000 3.000
CFC C6 FE C5 90.000 3.000
CFC C6 FE C7 44.827 3.000
CFC C6 FE C8 90.000 3.000
CFC C6 FE C9 90.000 3.000
CFC C6 FE C10 44.827 3.000
CFC C6 FE C1 90.000 3.000
CFC C2 FE C3 44.791 3.000
CFC C2 FE C4 90.000 3.000
CFC C3 FE C4 44.791 3.000
CFC C2 FE C5 90.000 3.000
CFC C3 FE C5 90.000 3.000
CFC C4 FE C5 44.791 3.000
CFC C2 FE C7 90.000 3.000
CFC C3 FE C7 90.000 3.000
CFC C4 FE C7 90.000 3.000
CFC C5 FE C7 180.000 3.000
CFC C2 FE C8 90.000 3.000
CFC C3 FE C8 90.000 3.000
CFC C4 FE C8 90.000 3.000
CFC C5 FE C8 90.000 3.000
CFC C7 FE C8 44.791 3.000
CFC C2 FE C9 180.000 3.000
CFC C3 FE C9 90.000 3.000
CFC C4 FE C9 90.000 3.000
CFC C5 FE C9 90.000 3.000
CFC C7 FE C9 90.000 3.000
CFC C8 FE C9 44.791 3.000
CFC C2 FE C10 90.000 3.000
CFC C3 FE C10 180.000 3.000
CFC C4 FE C10 90.000 3.000
CFC C5 FE C10 90.000 3.000
CFC C7 FE C10 90.000 3.000
CFC C8 FE C10 90.000 3.000
CFC C9 FE C10 44.791 3.000
CFC C2 FE C1 44.827 3.000
CFC C3 FE C1 90.000 3.000
CFC C4 FE C1 90.000 3.000
CFC C5 FE C1 44.827 3.000
CFC C7 FE C1 90.000 3.000
CFC C8 FE C1 180.000 3.000
CFC C9 FE C1 90.000 3.000
CFC C10 FE C1 90.000 3.000
CFC FE C2 H2 109.500 3.000
CFC FE C2 C1 67.482 3.000
CFC FE C2 C3 67.604 3.000
CFC C1 C2 C3 111.000 3.000
CFC H2 C2 C1 108.340 3.000
CFC H2 C2 C3 108.340 3.000
CFC FE C3 H3 109.500 3.000
CFC FE C3 C2 67.604 3.000
CFC FE C3 C4 67.604 3.000
CFC C2 C3 C4 111.000 3.000
CFC H3 C3 C2 108.340 3.000
CFC H3 C3 C4 108.340 3.000
CFC FE C4 H4 109.500 3.000
CFC FE C4 C3 67.604 3.000
CFC FE C4 C5 67.604 3.000
CFC C3 C4 C5 111.000 3.000
CFC H4 C4 C3 108.340 3.000
CFC H4 C4 C5 108.340 3.000
CFC FE C5 H5 109.500 3.000
CFC FE C5 C1 67.482 3.000
CFC FE C5 C4 67.604 3.000
CFC C1 C5 C4 111.000 3.000
CFC H5 C5 C1 108.340 3.000
CFC H5 C5 C4 108.340 3.000
CFC FE C7 H7 109.500 3.000
CFC FE C7 C6 67.482 3.000
CFC FE C7 C8 67.604 3.000
CFC C6 C7 C8 111.000 3.000
CFC H7 C7 C6 108.340 3.000
CFC H7 C7 C8 108.340 3.000
CFC FE C8 H8 109.500 3.000
CFC FE C8 C7 67.604 3.000
CFC FE C8 C9 67.604 3.000
CFC C7 C8 C9 111.000 3.000
CFC H8 C8 C7 108.340 3.000
CFC H8 C8 C9 108.340 3.000
CFC FE C9 H9 109.500 3.000
CFC FE C9 C8 67.604 3.000
CFC FE C9 C10 67.604 3.000
CFC C8 C9 C10 111.000 3.000
CFC H9 C9 C8 108.340 3.000
CFC H9 C9 C10 108.340 3.000
CFC FE C10 H10 109.500 3.000
CFC FE C10 C6 67.482 3.000
CFC FE C10 C9 67.604 3.000
CFC C6 C10 C9 111.000 3.000
CFC H10 C10 C6 108.340 3.000
CFC H10 C10 C9 108.340 3.000
CFC FE C1 C11 109.500 3.000
CFC FE C1 C2 67.691 3.000
CFC FE C1 C5 67.691 3.000
CFC C2 C1 C5 111.000 3.000
CFC C11 C1 C2 109.470 3.000
CFC C11 C1 C5 109.470 3.000
CFC C1 C11 O1 120.500 3.000
CFC C1 C11 N1 116.500 3.000
CFC O1 C11 N1 123.000 3.000
CFC C11 N1 C13 127.000 3.000
CFC C11 N1 C12 127.000 3.000
CFC C13 N1 C12 120.000 3.000
CFC N1 C13 H133 109.470 3.000
CFC N1 C13 H132 109.470 3.000
CFC N1 C13 H131 109.470 3.000
CFC H133 C13 H132 109.470 3.000
CFC H133 C13 H131 109.470 3.000
CFC H132 C13 H131 109.470 3.000
CFC N1 C12 H123 109.470 3.000
CFC N1 C12 H122 109.470 3.000
CFC N1 C12 H121 109.470 3.000
CFC H123 C12 H122 109.470 3.000
CFC H123 C12 H121 109.470 3.000
CFC H122 C12 H121 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
CFC var_1 O3 C14 C6 FE -93.638 20.000 1
CFC var_2 C14 C6 C7 FE 120.022 20.000 1
CFC var_3 C14 C6 C10 FE -120.227 20.000 1
CFC var_4 C14 C6 FE C1 29.564 20.000 1
CFC var_5 C6 FE C2 C1 102.521 20.000 1
CFC var_6 C6 FE C3 C2 62.753 20.000 1
CFC var_7 C6 FE C4 C3 -48.449 20.000 1
CFC var_8 C6 FE C5 C1 -55.764 20.000 1
CFC var_9 C6 FE C8 C7 37.765 20.000 1
CFC var_10 C6 FE C9 C8 81.470 20.000 1
CFC var_11 C6 FE C1 C11 38.067 20.000 1
CFC var_12 FE C1 C11 N1 -117.778 20.000 1
CFC CONST_1 C1 C11 N1 C12 180.000 0.000 0
CFC var_13 C11 N1 C13 H131 -179.939 20.000 1
CFC var_14 C11 N1 C12 H121 179.953 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
CFC chir_01 C1 C2 C5 C11 positiv
CFC chir_02 C2 C1 C3 FE negativ
CFC chir_03 C3 C2 C4 FE negativ
CFC chir_04 C4 C3 C5 FE negativ
CFC chir_05 C5 C1 C4 FE positiv
CFC chir_06 C6 C7 C10 FE negativ
CFC chir_07 C7 C6 C8 FE positiv
CFC chir_08 C8 C7 C9 FE positiv
CFC chir_09 C9 C8 C10 FE positiv
CFC chir_10 C10 C6 C9 FE 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
CFC plan-1 C11 0.020
CFC plan-1 C1 0.020
CFC plan-1 O1 0.020
CFC plan-1 N1 0.020
CFC plan-2 N1 0.020
CFC plan-2 C11 0.020
CFC plan-2 C12 0.020
CFC plan-2 C13 0.020
CFC plan-3 C14 0.020
CFC plan-3 C6 0.020
CFC plan-3 O2 0.020
CFC plan-3 O3 0.020
# ------------------------------------------------------
|
