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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
CLS CLS 'CEPHALOTHIN ' non-polymer 41 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLS
#
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
CLS O12 O O 0.000 0.000 0.000 0.000
CLS C11 C C 0.000 -0.979 -0.640 -0.321
CLS C13 C CH2 0.000 -0.849 -1.772 -1.305
CLS H131 H H 0.000 -1.474 -1.569 -2.177
CLS H132 H H 0.000 -1.175 -2.702 -0.833
CLS C14 C CR5 0.000 0.589 -1.902 -1.735
CLS S19 S S2 0.000 1.429 -1.117 -3.101
CLS C17 C CR15 0.000 3.045 -1.831 -2.847
CLS H17 H H 0.000 3.954 -1.681 -3.417
CLS C16 C CR15 0.000 2.840 -2.608 -1.756
CLS H16 H H 0.000 3.649 -3.196 -1.340
CLS C15 C CR15 0.000 1.583 -2.641 -1.183
CLS H15 H H 0.000 1.394 -3.247 -0.306
CLS N10 N NH1 0.000 -2.183 -0.337 0.204
CLS H10 H H 0.000 -2.998 -0.871 -0.062
CLS C7 C CH1 0.000 -2.309 0.765 1.161
CLS H7 H H 0.000 -1.448 1.448 1.172
CLS C6 C CH1 0.000 -3.655 1.466 1.136
CLS H6 H H 0.000 -3.597 2.554 1.285
CLS S1 S S2 0.000 -4.798 0.956 -0.186
CLS C8 C C 0.000 -2.782 0.349 2.534
CLS O9 O O 0.000 -2.202 -0.144 3.479
CLS N5 N N 0.000 -4.046 0.707 2.355
CLS C4 C C 0.000 -5.343 0.506 2.846
CLS "C4'" C C 0.000 -5.551 0.035 4.227
CLS O4B O OC -0.500 -4.577 -0.080 5.003
CLS O4A O OC -0.500 -6.703 -0.251 4.622
CLS C3 C C 0.000 -6.380 0.746 2.054
CLS C2 C CH2 0.000 -6.359 1.261 0.654
CLS H22 H H 0.000 -6.548 2.336 0.694
CLS H21 H H 0.000 -7.169 0.771 0.109
CLS "C3'" C CH2 0.000 -7.739 0.461 2.637
CLS "H3'1" H H 0.000 -7.826 1.016 3.574
CLS "H3'2" H H 0.000 -7.799 -0.610 2.842
CLS O20 O O2 -0.500 -8.853 0.858 1.714
CLS C21 C C 0.000 -10.061 0.794 2.036
CLS O22 O O -0.500 -10.381 0.474 3.202
CLS C23 C CH3 0.000 -11.130 1.104 1.019
CLS H233 H H 0.000 -11.065 2.123 0.735
CLS H232 H H 0.000 -10.995 0.492 0.165
CLS H231 H H 0.000 -12.084 0.916 1.439
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
CLS O12 n/a C11 START
CLS C11 O12 N10 .
CLS C13 C11 C14 .
CLS H131 C13 . .
CLS H132 C13 . .
CLS C14 C13 S19 .
CLS S19 C14 C17 .
CLS C17 S19 C16 .
CLS H17 C17 . .
CLS C16 C17 C15 .
CLS H16 C16 . .
CLS C15 C16 H15 .
CLS H15 C15 . .
CLS N10 C11 C7 .
CLS H10 N10 . .
CLS C7 N10 C8 .
CLS H7 C7 . .
CLS C6 C7 S1 .
CLS H6 C6 . .
CLS S1 C6 . .
CLS C8 C7 N5 .
CLS O9 C8 . .
CLS N5 C8 C4 .
CLS C4 N5 C3 .
CLS "C4'" C4 O4A .
CLS O4B "C4'" . .
CLS O4A "C4'" . .
CLS C3 C4 "C3'" .
CLS C2 C3 H21 .
CLS H22 C2 . .
CLS H21 C2 . .
CLS "C3'" C3 O20 .
CLS "H3'1" "C3'" . .
CLS "H3'2" "C3'" . .
CLS O20 "C3'" C21 .
CLS C21 O20 C23 .
CLS O22 C21 . .
CLS C23 C21 H231 .
CLS H233 C23 . .
CLS H232 C23 . .
CLS H231 C23 . END
CLS S1 C2 . ADD
CLS N5 C6 . ADD
CLS 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
CLS S1 C2 single 1.762 0.020
CLS S1 C6 single 1.765 0.020
CLS C2 C3 single 1.510 0.020
CLS H21 C2 single 1.092 0.020
CLS H22 C2 single 1.092 0.020
CLS "C3'" C3 single 1.510 0.020
CLS C3 C4 double 1.330 0.020
CLS O20 "C3'" single 1.426 0.020
CLS "H3'1" "C3'" single 1.092 0.020
CLS "H3'2" "C3'" single 1.092 0.020
CLS C21 O20 deloc 1.454 0.020
CLS O22 C21 deloc 1.220 0.020
CLS C23 C21 single 1.500 0.020
CLS H231 C23 single 1.059 0.020
CLS H232 C23 single 1.059 0.020
CLS H233 C23 single 1.059 0.020
CLS "C4'" C4 single 1.460 0.020
CLS C4 N5 single 1.330 0.020
CLS O4A "C4'" deloc 1.250 0.020
CLS O4B "C4'" deloc 1.250 0.020
CLS N5 C6 single 1.455 0.020
CLS N5 C8 single 1.330 0.020
CLS C6 C7 single 1.524 0.020
CLS H6 C6 single 1.099 0.020
CLS C8 C7 single 1.500 0.020
CLS C7 N10 single 1.450 0.020
CLS H7 C7 single 1.099 0.020
CLS O9 C8 double 1.220 0.020
CLS N10 C11 single 1.330 0.020
CLS H10 N10 single 1.010 0.020
CLS C11 O12 double 1.220 0.020
CLS C13 C11 single 1.510 0.020
CLS C14 C13 single 1.510 0.020
CLS H131 C13 single 1.092 0.020
CLS H132 C13 single 1.092 0.020
CLS C14 C15 double 1.387 0.020
CLS S19 C14 single 1.745 0.020
CLS C15 C16 single 1.380 0.020
CLS H15 C15 single 1.083 0.020
CLS C16 C17 double 1.380 0.020
CLS H16 C16 single 1.083 0.020
CLS C17 S19 single 1.745 0.020
CLS H17 C17 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
CLS O12 C11 C13 120.500 3.000
CLS O12 C11 N10 123.000 3.000
CLS C13 C11 N10 116.500 3.000
CLS C11 C13 H131 109.470 3.000
CLS C11 C13 H132 109.470 3.000
CLS C11 C13 C14 109.500 3.000
CLS H131 C13 H132 107.900 3.000
CLS H131 C13 C14 109.470 3.000
CLS H132 C13 C14 109.470 3.000
CLS C13 C14 S19 108.000 3.000
CLS C13 C14 C15 126.000 3.000
CLS S19 C14 C15 108.000 3.000
CLS C14 S19 C17 98.118 3.000
CLS S19 C17 H17 108.000 3.000
CLS S19 C17 C16 108.000 3.000
CLS H17 C17 C16 126.000 3.000
CLS C17 C16 H16 126.000 3.000
CLS C17 C16 C15 108.000 3.000
CLS H16 C16 C15 126.000 3.000
CLS C16 C15 H15 126.000 3.000
CLS C16 C15 C14 108.000 3.000
CLS H15 C15 C14 126.000 3.000
CLS C11 N10 H10 120.000 3.000
CLS C11 N10 C7 121.500 3.000
CLS H10 N10 C7 118.500 3.000
CLS N10 C7 H7 108.550 3.000
CLS N10 C7 C6 110.000 3.000
CLS N10 C7 C8 111.600 3.000
CLS H7 C7 C6 108.340 3.000
CLS H7 C7 C8 108.810 3.000
CLS C6 C7 C8 109.470 3.000
CLS C7 C6 H6 108.340 3.000
CLS C7 C6 S1 109.500 3.000
CLS C7 C6 N5 105.000 3.000
CLS H6 C6 S1 109.500 3.000
CLS H6 C6 N5 109.470 3.000
CLS S1 C6 N5 109.500 3.000
CLS C6 S1 C2 99.105 3.000
CLS C7 C8 O9 120.500 3.000
CLS C7 C8 N5 116.500 3.000
CLS O9 C8 N5 123.000 3.000
CLS C8 N5 C4 120.000 3.000
CLS C8 N5 C6 121.000 3.000
CLS C4 N5 C6 121.000 3.000
CLS N5 C4 "C4'" 116.500 3.000
CLS N5 C4 C3 116.500 3.000
CLS "C4'" C4 C3 120.000 3.000
CLS C4 "C4'" O4B 120.000 3.000
CLS C4 "C4'" O4A 120.000 3.000
CLS O4B "C4'" O4A 123.000 3.000
CLS C4 C3 C2 120.000 3.000
CLS C4 C3 "C3'" 120.000 3.000
CLS C2 C3 "C3'" 120.000 3.000
CLS C3 C2 H22 109.470 3.000
CLS C3 C2 H21 109.470 3.000
CLS C3 C2 S1 109.500 3.000
CLS H22 C2 H21 107.900 3.000
CLS H22 C2 S1 109.500 3.000
CLS H21 C2 S1 109.500 3.000
CLS C3 "C3'" "H3'1" 109.470 3.000
CLS C3 "C3'" "H3'2" 109.470 3.000
CLS C3 "C3'" O20 109.470 3.000
CLS "H3'1" "C3'" "H3'2" 107.900 3.000
CLS "H3'1" "C3'" O20 109.470 3.000
CLS "H3'2" "C3'" O20 109.470 3.000
CLS "C3'" O20 C21 120.000 3.000
CLS O20 C21 O22 119.000 3.000
CLS O20 C21 C23 120.000 3.000
CLS O22 C21 C23 123.000 3.000
CLS C21 C23 H233 109.470 3.000
CLS C21 C23 H232 109.470 3.000
CLS C21 C23 H231 109.470 3.000
CLS H233 C23 H232 109.470 3.000
CLS H233 C23 H231 109.470 3.000
CLS H232 C23 H231 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
CLS var_1 O12 C11 C13 C14 -0.009 20.000 3
CLS var_2 C11 C13 C14 S19 -89.973 20.000 2
CLS CONST_1 C13 C14 C15 C16 180.000 0.000 0
CLS CONST_2 C13 C14 S19 C17 180.000 0.000 0
CLS CONST_3 C14 S19 C17 C16 0.000 0.000 0
CLS CONST_4 S19 C17 C16 C15 0.000 0.000 0
CLS CONST_5 C17 C16 C15 C14 0.000 0.000 0
CLS CONST_6 O12 C11 N10 C7 0.000 0.000 0
CLS var_3 C11 N10 C7 C8 -117.603 20.000 3
CLS var_4 N10 C7 C6 S1 -6.708 20.000 3
CLS var_5 C7 C6 S1 C2 150.000 20.000 1
CLS var_6 C6 S1 C2 C3 -60.000 20.000 1
CLS var_7 N10 C7 C8 N5 -99.832 20.000 3
CLS CONST_7 C7 C8 N5 C4 180.000 0.000 0
CLS var_8 C8 N5 C6 C7 0.000 20.000 3
CLS CONST_8 C8 N5 C4 C3 -150.000 0.000 0
CLS var_9 N5 C4 "C4'" O4A -173.927 20.000 1
CLS var_10 N5 C4 C3 "C3'" 180.000 20.000 1
CLS var_11 C4 C3 C2 S1 30.000 20.000 3
CLS var_12 C4 C3 "C3'" O20 175.634 20.000 3
CLS var_13 C3 "C3'" O20 C21 -174.981 20.000 1
CLS var_14 "C3'" O20 C21 C23 -175.041 20.000 1
CLS var_15 O20 C21 C23 H231 174.970 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
CLS chir_01 C6 S1 N5 C7 negativ
CLS chir_02 C7 C6 C8 N10 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
CLS plan-1 C3 0.020
CLS plan-1 C2 0.020
CLS plan-1 "C3'" 0.020
CLS plan-1 C4 0.020
CLS plan-2 C21 0.020
CLS plan-2 O20 0.020
CLS plan-2 O22 0.020
CLS plan-2 C23 0.020
CLS plan-3 C4 0.020
CLS plan-3 C3 0.020
CLS plan-3 "C4'" 0.020
CLS plan-3 N5 0.020
CLS plan-4 "C4'" 0.020
CLS plan-4 C4 0.020
CLS plan-4 O4A 0.020
CLS plan-4 O4B 0.020
CLS plan-5 N5 0.020
CLS plan-5 C4 0.020
CLS plan-5 C6 0.020
CLS plan-5 C8 0.020
CLS plan-6 C8 0.020
CLS plan-6 N5 0.020
CLS plan-6 C7 0.020
CLS plan-6 O9 0.020
CLS plan-7 N10 0.020
CLS plan-7 C7 0.020
CLS plan-7 C11 0.020
CLS plan-7 H10 0.020
CLS plan-8 C11 0.020
CLS plan-8 N10 0.020
CLS plan-8 O12 0.020
CLS plan-8 C13 0.020
CLS plan-8 H10 0.020
CLS plan-9 C14 0.020
CLS plan-9 C13 0.020
CLS plan-9 C15 0.020
CLS plan-9 S19 0.020
CLS plan-9 C16 0.020
CLS plan-9 C17 0.020
CLS plan-9 H15 0.020
CLS plan-9 H16 0.020
CLS plan-9 H17 0.020
# ------------------------------------------------------
|
