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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
CLC CLC 'N-ACETYL-P-NITROPHENYLSERINOL ' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLC
#
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
CLC O6 O O 0.000 0.000 0.000 0.000
CLC N4 N N 1.000 -0.793 -0.872 0.306
CLC O5 O O -1.000 -0.390 -1.960 0.671
CLC C4 C CR6 0.000 -2.115 -0.631 0.238
CLC C3 C CR16 0.000 -2.585 0.623 -0.184
CLC H3 H H 0.000 -1.884 1.403 -0.457
CLC C2 C CR16 0.000 -3.941 0.858 -0.250
CLC HB H H 0.000 -4.306 1.825 -0.575
CLC C5 C CR16 0.000 -3.034 -1.634 0.589
CLC H5 H H 0.000 -2.682 -2.606 0.911
CLC C6 C CR16 0.000 -4.385 -1.376 0.521
CLC H6 H H 0.000 -5.096 -2.144 0.800
CLC C1 C CR6 0.000 -4.839 -0.137 0.098
CLC C50 C CH1 0.000 -6.319 0.132 0.023
CLC H50 H H 0.000 -6.839 -0.471 0.780
CLC O4 O OH1 0.000 -6.565 1.518 0.266
CLC H4 H H 0.000 -6.107 2.048 -0.400
CLC C22 C CH1 0.000 -6.834 -0.240 -1.368
CLC H22 H H 0.000 -6.646 -1.307 -1.555
CLC C21 C CH2 0.000 -8.338 0.032 -1.446
CLC H211 H H 0.000 -8.855 -0.568 -0.694
CLC H212 H H 0.000 -8.705 -0.235 -2.439
CLC O2 O OH1 0.000 -8.584 1.418 -1.202
CLC HA H H 0.000 -9.534 1.589 -1.251
CLC N2 N NH1 0.000 -6.141 0.561 -2.377
CLC H2 H H 0.000 -5.814 1.489 -2.148
CLC C11 C C 0.000 -5.939 0.063 -3.613
CLC O1 O O 0.000 -6.332 -1.050 -3.889
CLC C12 C CH3 0.000 -5.225 0.888 -4.651
CLC H123 H H 0.000 -5.762 1.785 -4.822
CLC H122 H H 0.000 -4.250 1.122 -4.309
CLC H121 H H 0.000 -5.158 0.340 -5.555
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
CLC O6 n/a N4 START
CLC N4 O6 C4 .
CLC O5 N4 . .
CLC C4 N4 C5 .
CLC C3 C4 C2 .
CLC H3 C3 . .
CLC C2 C3 HB .
CLC HB C2 . .
CLC C5 C4 C6 .
CLC H5 C5 . .
CLC C6 C5 C1 .
CLC H6 C6 . .
CLC C1 C6 C50 .
CLC C50 C1 C22 .
CLC H50 C50 . .
CLC O4 C50 H4 .
CLC H4 O4 . .
CLC C22 C50 N2 .
CLC H22 C22 . .
CLC C21 C22 O2 .
CLC H211 C21 . .
CLC H212 C21 . .
CLC O2 C21 HA .
CLC HA O2 . .
CLC N2 C22 C11 .
CLC H2 N2 . .
CLC C11 N2 C12 .
CLC O1 C11 . .
CLC C12 C11 H121 .
CLC H123 C12 . .
CLC H122 C12 . .
CLC H121 C12 . END
CLC C1 C2 . 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
CLC O1 C11 double 1.220 0.020
CLC O2 C21 single 1.432 0.020
CLC HA O2 single 0.967 0.020
CLC C11 N2 single 1.330 0.020
CLC N2 C22 single 1.450 0.020
CLC H2 N2 single 1.010 0.020
CLC O4 C50 single 1.432 0.020
CLC H4 O4 single 0.967 0.020
CLC C12 C11 single 1.500 0.020
CLC H121 C12 single 1.059 0.020
CLC H122 C12 single 1.059 0.020
CLC H123 C12 single 1.059 0.020
CLC C21 C22 single 1.524 0.020
CLC H211 C21 single 1.092 0.020
CLC H212 C21 single 1.092 0.020
CLC C22 C50 single 1.524 0.020
CLC C50 C1 single 1.480 0.020
CLC H50 C50 single 1.099 0.020
CLC H22 C22 single 1.099 0.020
CLC C1 C2 double 1.390 0.020
CLC C1 C6 single 1.390 0.020
CLC C2 C3 single 1.390 0.020
CLC HB C2 single 1.083 0.020
CLC C3 C4 double 1.390 0.020
CLC H3 C3 single 1.083 0.020
CLC C5 C4 single 1.390 0.020
CLC C4 N4 single 1.400 0.020
CLC C6 C5 double 1.390 0.020
CLC H5 C5 single 1.083 0.020
CLC H6 C6 single 1.083 0.020
CLC O5 N4 single 1.400 0.020
CLC N4 O6 double 1.220 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
CLC O6 N4 O5 120.000 3.000
CLC O6 N4 C4 120.000 3.000
CLC O5 N4 C4 120.000 3.000
CLC N4 C4 C3 120.000 3.000
CLC N4 C4 C5 120.000 3.000
CLC C3 C4 C5 120.000 3.000
CLC C4 C3 H3 120.000 3.000
CLC C4 C3 C2 120.000 3.000
CLC H3 C3 C2 120.000 3.000
CLC C3 C2 HB 120.000 3.000
CLC C3 C2 C1 120.000 3.000
CLC HB C2 C1 120.000 3.000
CLC C4 C5 H5 120.000 3.000
CLC C4 C5 C6 120.000 3.000
CLC H5 C5 C6 120.000 3.000
CLC C5 C6 H6 120.000 3.000
CLC C5 C6 C1 120.000 3.000
CLC H6 C6 C1 120.000 3.000
CLC C6 C1 C50 120.000 3.000
CLC C6 C1 C2 120.000 3.000
CLC C50 C1 C2 120.000 3.000
CLC C1 C50 H50 109.470 3.000
CLC C1 C50 O4 109.470 3.000
CLC C1 C50 C22 109.470 3.000
CLC H50 C50 O4 109.470 3.000
CLC H50 C50 C22 108.340 3.000
CLC O4 C50 C22 109.470 3.000
CLC C50 O4 H4 109.470 3.000
CLC C50 C22 H22 108.340 3.000
CLC C50 C22 C21 111.000 3.000
CLC C50 C22 N2 110.000 3.000
CLC H22 C22 C21 108.340 3.000
CLC H22 C22 N2 108.550 3.000
CLC C21 C22 N2 110.000 3.000
CLC C22 C21 H211 109.470 3.000
CLC C22 C21 H212 109.470 3.000
CLC C22 C21 O2 109.470 3.000
CLC H211 C21 H212 107.900 3.000
CLC H211 C21 O2 109.470 3.000
CLC H212 C21 O2 109.470 3.000
CLC C21 O2 HA 109.470 3.000
CLC C22 N2 H2 118.500 3.000
CLC C22 N2 C11 121.500 3.000
CLC H2 N2 C11 120.000 3.000
CLC N2 C11 O1 123.000 3.000
CLC N2 C11 C12 116.500 3.000
CLC O1 C11 C12 123.000 3.000
CLC C11 C12 H123 109.470 3.000
CLC C11 C12 H122 109.470 3.000
CLC C11 C12 H121 109.470 3.000
CLC H123 C12 H122 109.470 3.000
CLC H123 C12 H121 109.470 3.000
CLC 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
CLC var_1 O6 N4 C4 C5 179.967 20.000 1
CLC CONST_1 N4 C4 C3 C2 180.000 0.000 0
CLC CONST_2 C4 C3 C2 C1 0.000 0.000 0
CLC CONST_3 N4 C4 C5 C6 180.000 0.000 0
CLC CONST_4 C4 C5 C6 C1 0.000 0.000 0
CLC CONST_5 C5 C6 C1 C50 180.000 0.000 0
CLC CONST_6 C6 C1 C2 C3 0.000 0.000 0
CLC var_2 C6 C1 C50 C22 -90.343 20.000 1
CLC var_3 C1 C50 O4 H4 60.000 20.000 1
CLC var_4 C1 C50 C22 N2 -59.978 20.000 3
CLC var_5 C50 C22 C21 O2 59.979 20.000 3
CLC var_6 C22 C21 O2 HA 179.993 20.000 1
CLC var_7 C50 C22 N2 C11 149.934 20.000 3
CLC CONST_7 C22 N2 C11 C12 180.000 0.000 0
CLC var_8 N2 C11 C12 H121 -179.932 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
CLC chir_01 C50 O4 C22 C1 negativ
CLC chir_02 C22 N2 C21 C50 positiv
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
CLC plan-1 N2 0.020
CLC plan-1 C11 0.020
CLC plan-1 C22 0.020
CLC plan-1 H2 0.020
CLC plan-2 C11 0.020
CLC plan-2 O1 0.020
CLC plan-2 N2 0.020
CLC plan-2 C12 0.020
CLC plan-2 H2 0.020
CLC plan-3 C1 0.020
CLC plan-3 C50 0.020
CLC plan-3 C2 0.020
CLC plan-3 C6 0.020
CLC plan-3 C3 0.020
CLC plan-3 C4 0.020
CLC plan-3 C5 0.020
CLC plan-3 HB 0.020
CLC plan-3 H3 0.020
CLC plan-3 N4 0.020
CLC plan-3 H5 0.020
CLC plan-3 H6 0.020
CLC plan-4 N4 0.020
CLC plan-4 C4 0.020
CLC plan-4 O5 0.020
CLC plan-4 O6 0.020
# ------------------------------------------------------
|
