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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
CXA CXA 'PHENYLALANINE-N-SULFONAMIDE ' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CXA
#
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
CXA O21 O OS 0.000 0.000 0.000 0.000
CXA S18 S ST 0.000 -1.207 0.748 0.021
CXA O20 O OS 0.000 -1.806 1.375 -1.104
CXA N19 N NH2 0.000 -0.973 1.951 1.134
CXA H192 H H 0.000 -1.499 1.965 2.007
CXA H191 H H 0.000 -0.300 2.696 0.964
CXA N17 N NH1 0.000 -2.359 -0.273 0.631
CXA HN17 H H 0.000 -2.138 -1.246 0.790
CXA C13 C CH1 0.000 -3.698 0.233 0.940
CXA HC13 H H 0.000 -3.748 1.305 0.702
CXA C14 C C 0.000 -3.987 0.029 2.405
CXA O16 O OC -0.500 -4.743 0.821 3.010
CXA O15 O OC -0.500 -3.469 -0.932 3.016
CXA C12 C CH2 0.000 -4.733 -0.522 0.107
CXA H121 H H 0.000 -5.731 -0.144 0.339
CXA H122 H H 0.000 -4.684 -1.587 0.344
CXA C1 C CR6 0.000 -4.446 -0.317 -1.358
CXA C6 C CR16 0.000 -5.021 0.741 -2.035
CXA HC6 H H 0.000 -5.682 1.422 -1.514
CXA C5 C CR16 0.000 -4.752 0.931 -3.378
CXA HC5 H H 0.000 -5.197 1.764 -3.907
CXA C4 C CR16 0.000 -3.916 0.056 -4.045
CXA HC4 H H 0.000 -3.706 0.204 -5.098
CXA C3 C CR16 0.000 -3.346 -1.006 -3.370
CXA HC3 H H 0.000 -2.693 -1.692 -3.894
CXA C2 C CR16 0.000 -3.609 -1.193 -2.026
CXA HC2 H H 0.000 -3.161 -2.024 -1.497
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
CXA O21 n/a S18 START
CXA S18 O21 N17 .
CXA O20 S18 . .
CXA N19 S18 H191 .
CXA H192 N19 . .
CXA H191 N19 . .
CXA N17 S18 C13 .
CXA HN17 N17 . .
CXA C13 N17 C12 .
CXA HC13 C13 . .
CXA C14 C13 O15 .
CXA O16 C14 . .
CXA O15 C14 . .
CXA C12 C13 C1 .
CXA H121 C12 . .
CXA H122 C12 . .
CXA C1 C12 C6 .
CXA C6 C1 C5 .
CXA HC6 C6 . .
CXA C5 C6 C4 .
CXA HC5 C5 . .
CXA C4 C5 C3 .
CXA HC4 C4 . .
CXA C3 C4 C2 .
CXA HC3 C3 . .
CXA C2 C3 HC2 .
CXA HC2 C2 . END
CXA 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
CXA C1 C2 double 1.390 0.020
CXA C6 C1 single 1.390 0.020
CXA C1 C12 single 1.511 0.020
CXA C2 C3 single 1.390 0.020
CXA HC2 C2 single 1.083 0.020
CXA C3 C4 double 1.390 0.020
CXA HC3 C3 single 1.083 0.020
CXA C4 C5 single 1.390 0.020
CXA HC4 C4 single 1.083 0.020
CXA C5 C6 double 1.390 0.020
CXA HC5 C5 single 1.083 0.020
CXA HC6 C6 single 1.083 0.020
CXA C12 C13 single 1.524 0.020
CXA H121 C12 single 1.092 0.020
CXA H122 C12 single 1.092 0.020
CXA C14 C13 single 1.500 0.020
CXA C13 N17 single 1.450 0.020
CXA HC13 C13 single 1.099 0.020
CXA O15 C14 deloc 1.250 0.020
CXA O16 C14 deloc 1.250 0.020
CXA N17 S18 single 1.600 0.020
CXA HN17 N17 single 1.010 0.020
CXA N19 S18 single 1.600 0.020
CXA O20 S18 double 1.436 0.020
CXA S18 O21 double 1.436 0.020
CXA H191 N19 single 1.010 0.020
CXA H192 N19 single 1.010 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
CXA O21 S18 O20 109.500 3.000
CXA O21 S18 N19 109.500 3.000
CXA O21 S18 N17 109.500 3.000
CXA O20 S18 N19 109.500 3.000
CXA O20 S18 N17 109.500 3.000
CXA N19 S18 N17 109.500 3.000
CXA S18 N19 H192 120.000 3.000
CXA S18 N19 H191 120.000 3.000
CXA H192 N19 H191 120.000 3.000
CXA S18 N17 HN17 120.000 3.000
CXA S18 N17 C13 120.000 3.000
CXA HN17 N17 C13 118.500 3.000
CXA N17 C13 HC13 108.550 3.000
CXA N17 C13 C14 111.600 3.000
CXA N17 C13 C12 110.000 3.000
CXA HC13 C13 C14 108.810 3.000
CXA HC13 C13 C12 108.340 3.000
CXA C14 C13 C12 109.470 3.000
CXA C13 C14 O16 118.500 3.000
CXA C13 C14 O15 118.500 3.000
CXA O16 C14 O15 123.000 3.000
CXA C13 C12 H121 109.470 3.000
CXA C13 C12 H122 109.470 3.000
CXA C13 C12 C1 109.470 3.000
CXA H121 C12 H122 107.900 3.000
CXA H121 C12 C1 109.470 3.000
CXA H122 C12 C1 109.470 3.000
CXA C12 C1 C6 120.000 3.000
CXA C12 C1 C2 120.000 3.000
CXA C6 C1 C2 120.000 3.000
CXA C1 C6 HC6 120.000 3.000
CXA C1 C6 C5 120.000 3.000
CXA HC6 C6 C5 120.000 3.000
CXA C6 C5 HC5 120.000 3.000
CXA C6 C5 C4 120.000 3.000
CXA HC5 C5 C4 120.000 3.000
CXA C5 C4 HC4 120.000 3.000
CXA C5 C4 C3 120.000 3.000
CXA HC4 C4 C3 120.000 3.000
CXA C4 C3 HC3 120.000 3.000
CXA C4 C3 C2 120.000 3.000
CXA HC3 C3 C2 120.000 3.000
CXA C3 C2 HC2 120.000 3.000
CXA C3 C2 C1 120.000 3.000
CXA HC2 C2 C1 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
CXA var_1 O21 S18 N19 H191 67.290 20.000 1
CXA var_2 O21 S18 N17 C13 172.648 20.000 1
CXA var_3 S18 N17 C13 C12 119.998 20.000 3
CXA var_4 N17 C13 C14 O15 -30.000 20.000 3
CXA var_5 N17 C13 C12 C1 -59.999 20.000 3
CXA var_6 C13 C12 C1 C6 -90.286 20.000 2
CXA CONST_1 C12 C1 C2 C3 180.000 0.000 0
CXA CONST_2 C12 C1 C6 C5 180.000 0.000 0
CXA CONST_3 C1 C6 C5 C4 0.000 0.000 0
CXA CONST_4 C6 C5 C4 C3 0.000 0.000 0
CXA CONST_5 C5 C4 C3 C2 0.000 0.000 0
CXA CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
CXA chir_01 C13 C12 C14 N17 negativ
CXA chir_02 S18 N17 N19 O20 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
CXA plan-1 C1 0.020
CXA plan-1 C2 0.020
CXA plan-1 C6 0.020
CXA plan-1 C12 0.020
CXA plan-1 C3 0.020
CXA plan-1 C4 0.020
CXA plan-1 C5 0.020
CXA plan-1 HC2 0.020
CXA plan-1 HC3 0.020
CXA plan-1 HC4 0.020
CXA plan-1 HC5 0.020
CXA plan-1 HC6 0.020
CXA plan-2 C14 0.020
CXA plan-2 C13 0.020
CXA plan-2 O15 0.020
CXA plan-2 O16 0.020
CXA plan-3 N17 0.020
CXA plan-3 C13 0.020
CXA plan-3 S18 0.020
CXA plan-3 HN17 0.020
CXA plan-4 N19 0.020
CXA plan-4 S18 0.020
CXA plan-4 H191 0.020
CXA plan-4 H192 0.020
# ------------------------------------------------------
|
