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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
REC REC 'CEPHALOSPORIN ' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REC
#
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
REC OXT O OC -0.500 0.000 0.000 0.000
REC C8 C C 0.000 -1.057 0.580 -0.335
REC O9 O OC -0.500 -1.009 1.715 -0.857
REC C7 C CH1 0.000 -2.388 -0.090 -0.108
REC H7 H H 0.000 -2.522 -0.286 0.966
REC C6 C CH1 0.000 -2.431 -1.411 -0.878
REC H6 H H 0.000 -2.217 -1.220 -1.939
REC N5 N N 0.000 -3.757 -1.996 -0.754
REC S1 S S2 0.000 -1.178 -2.538 -0.206
REC C2 C CH2 0.000 -1.663 -4.120 -0.970
REC H2C1 H H 0.000 -1.051 -4.939 -0.586
REC H2C2 H H 0.000 -1.564 -4.072 -2.057
REC C3 C C 0.000 -3.114 -4.355 -0.603
REC C16 C C2 0.000 -3.529 -5.566 -0.242
REC H162 H H 0.000 -2.864 -6.412 -0.319
REC H161 H H 0.000 -4.532 -5.708 0.130
REC C4 C C 0.000 -4.058 -3.232 -0.650
REC C13 C C 0.000 -5.505 -3.565 -0.561
REC O15 O OC -0.500 -6.352 -2.651 -0.458
REC O14 O OC -0.500 -5.874 -4.760 -0.584
REC N10 N NH1 0.000 -3.463 0.786 -0.581
REC H10 H H 0.000 -3.835 0.671 -1.513
REC C11 C C 0.000 -3.954 1.747 0.227
REC O12 O O 0.000 -3.506 1.885 1.346
REC CA1 C CH2 0.000 -5.059 2.648 -0.259
REC HA11 H H 0.000 -5.932 2.046 -0.517
REC HA12 H H 0.000 -4.720 3.193 -1.143
REC CB1 C CH2 0.000 -5.430 3.641 0.844
REC HB11 H H 0.000 -4.555 4.242 1.101
REC HB12 H H 0.000 -5.767 3.095 1.727
REC CG1 C CH2 0.000 -6.552 4.557 0.349
REC HG11 H H 0.000 -7.425 3.954 0.091
REC HG12 H H 0.000 -6.213 5.102 -0.535
REC CD1 C CH2 0.000 -6.923 5.551 1.453
REC HD11 H H 0.000 -6.048 6.151 1.710
REC HD12 H H 0.000 -7.260 5.004 2.336
REC CE1 C CH1 0.000 -8.045 6.466 0.958
REC HE1 H H 0.000 -7.738 6.948 0.019
REC NZ1 N NH2 0.000 -9.258 5.671 0.727
REC HZ12 H H 0.000 -9.677 5.633 -0.195
REC HZ11 H H 0.000 -9.684 5.155 1.488
REC CZ1 C C 0.000 -8.325 7.521 1.996
REC OH1 O OC -0.500 -9.298 7.393 2.772
REC O O OC -0.500 -7.586 8.527 2.082
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
REC OXT n/a C8 START
REC C8 OXT C7 .
REC O9 C8 . .
REC C7 C8 N10 .
REC H7 C7 . .
REC C6 C7 S1 .
REC H6 C6 . .
REC N5 C6 . .
REC S1 C6 C2 .
REC C2 S1 C3 .
REC H2C1 C2 . .
REC H2C2 C2 . .
REC C3 C2 C4 .
REC C16 C3 H161 .
REC H162 C16 . .
REC H161 C16 . .
REC C4 C3 C13 .
REC C13 C4 O14 .
REC O15 C13 . .
REC O14 C13 . .
REC N10 C7 C11 .
REC H10 N10 . .
REC C11 N10 CA1 .
REC O12 C11 . .
REC CA1 C11 CB1 .
REC HA11 CA1 . .
REC HA12 CA1 . .
REC CB1 CA1 CG1 .
REC HB11 CB1 . .
REC HB12 CB1 . .
REC CG1 CB1 CD1 .
REC HG11 CG1 . .
REC HG12 CG1 . .
REC CD1 CG1 CE1 .
REC HD11 CD1 . .
REC HD12 CD1 . .
REC CE1 CD1 CZ1 .
REC HE1 CE1 . .
REC NZ1 CE1 HZ11 .
REC HZ12 NZ1 . .
REC HZ11 NZ1 . .
REC CZ1 CE1 O .
REC OH1 CZ1 . .
REC O CZ1 . END
REC C4 N5 . 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
REC O14 C13 deloc 1.250 0.020
REC O15 C13 deloc 1.250 0.020
REC C13 C4 single 1.460 0.020
REC C4 N5 double 1.260 0.020
REC C4 C3 single 1.460 0.020
REC N5 C6 single 1.455 0.020
REC C16 C3 double 1.320 0.020
REC C3 C2 single 1.510 0.020
REC C2 S1 single 1.762 0.020
REC S1 C6 single 1.765 0.020
REC C6 C7 single 1.524 0.020
REC C7 C8 single 1.500 0.020
REC N10 C7 single 1.450 0.020
REC O9 C8 deloc 1.250 0.020
REC C8 OXT deloc 1.250 0.020
REC C11 N10 single 1.330 0.020
REC O12 C11 double 1.220 0.020
REC CA1 C11 single 1.510 0.020
REC CB1 CA1 single 1.524 0.020
REC CG1 CB1 single 1.524 0.020
REC CD1 CG1 single 1.524 0.020
REC CE1 CD1 single 1.524 0.020
REC NZ1 CE1 single 1.450 0.020
REC CZ1 CE1 single 1.500 0.020
REC OH1 CZ1 deloc 1.250 0.020
REC O CZ1 deloc 1.250 0.020
REC H6 C6 single 1.099 0.020
REC H161 C16 single 1.077 0.020
REC H162 C16 single 1.077 0.020
REC H2C1 C2 single 1.092 0.020
REC H2C2 C2 single 1.092 0.020
REC H7 C7 single 1.099 0.020
REC H10 N10 single 1.010 0.020
REC HA11 CA1 single 1.092 0.020
REC HA12 CA1 single 1.092 0.020
REC HB11 CB1 single 1.092 0.020
REC HB12 CB1 single 1.092 0.020
REC HG11 CG1 single 1.092 0.020
REC HG12 CG1 single 1.092 0.020
REC HD11 CD1 single 1.092 0.020
REC HD12 CD1 single 1.092 0.020
REC HE1 CE1 single 1.099 0.020
REC HZ11 NZ1 single 1.010 0.020
REC HZ12 NZ1 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
REC OXT C8 O9 123.000 3.000
REC OXT C8 C7 118.500 3.000
REC O9 C8 C7 118.500 3.000
REC C8 C7 H7 108.810 3.000
REC C8 C7 C6 109.470 3.000
REC C8 C7 N10 111.600 3.000
REC H7 C7 C6 108.340 3.000
REC H7 C7 N10 108.550 3.000
REC C6 C7 N10 110.000 3.000
REC C7 C6 H6 108.340 3.000
REC C7 C6 N5 105.000 3.000
REC C7 C6 S1 109.500 3.000
REC H6 C6 N5 109.470 3.000
REC H6 C6 S1 109.500 3.000
REC N5 C6 S1 109.500 3.000
REC C6 N5 C4 121.000 3.000
REC C6 S1 C2 101.529 3.000
REC S1 C2 H2C1 109.500 3.000
REC S1 C2 H2C2 109.500 3.000
REC S1 C2 C3 109.500 3.000
REC H2C1 C2 H2C2 107.900 3.000
REC H2C1 C2 C3 109.470 3.000
REC H2C2 C2 C3 109.470 3.000
REC C2 C3 C16 120.000 3.000
REC C2 C3 C4 120.000 3.000
REC C16 C3 C4 120.000 3.000
REC C3 C16 H162 120.000 3.000
REC C3 C16 H161 120.000 3.000
REC H162 C16 H161 120.000 3.000
REC C3 C4 C13 120.000 3.000
REC C3 C4 N5 116.500 3.000
REC C13 C4 N5 116.500 3.000
REC C4 C13 O15 120.000 3.000
REC C4 C13 O14 120.000 3.000
REC O15 C13 O14 123.000 3.000
REC C7 N10 H10 118.500 3.000
REC C7 N10 C11 121.500 3.000
REC H10 N10 C11 120.000 3.000
REC N10 C11 O12 123.000 3.000
REC N10 C11 CA1 116.500 3.000
REC O12 C11 CA1 120.500 3.000
REC C11 CA1 HA11 109.470 3.000
REC C11 CA1 HA12 109.470 3.000
REC C11 CA1 CB1 109.470 3.000
REC HA11 CA1 HA12 107.900 3.000
REC HA11 CA1 CB1 109.470 3.000
REC HA12 CA1 CB1 109.470 3.000
REC CA1 CB1 HB11 109.470 3.000
REC CA1 CB1 HB12 109.470 3.000
REC CA1 CB1 CG1 111.000 3.000
REC HB11 CB1 HB12 107.900 3.000
REC HB11 CB1 CG1 109.470 3.000
REC HB12 CB1 CG1 109.470 3.000
REC CB1 CG1 HG11 109.470 3.000
REC CB1 CG1 HG12 109.470 3.000
REC CB1 CG1 CD1 111.000 3.000
REC HG11 CG1 HG12 107.900 3.000
REC HG11 CG1 CD1 109.470 3.000
REC HG12 CG1 CD1 109.470 3.000
REC CG1 CD1 HD11 109.470 3.000
REC CG1 CD1 HD12 109.470 3.000
REC CG1 CD1 CE1 111.000 3.000
REC HD11 CD1 HD12 107.900 3.000
REC HD11 CD1 CE1 109.470 3.000
REC HD12 CD1 CE1 109.470 3.000
REC CD1 CE1 HE1 108.340 3.000
REC CD1 CE1 NZ1 109.470 3.000
REC CD1 CE1 CZ1 109.470 3.000
REC HE1 CE1 NZ1 109.470 3.000
REC HE1 CE1 CZ1 108.810 3.000
REC NZ1 CE1 CZ1 109.470 3.000
REC CE1 NZ1 HZ12 120.000 3.000
REC CE1 NZ1 HZ11 120.000 3.000
REC HZ12 NZ1 HZ11 120.000 3.000
REC CE1 CZ1 OH1 118.500 3.000
REC CE1 CZ1 O 118.500 3.000
REC OH1 CZ1 O 123.000 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
REC var_1 OXT C8 C7 N10 -179.971 20.000 3
REC var_2 C8 C7 C6 S1 64.123 20.000 3
REC var_3 C7 C6 N5 C4 -150.000 20.000 3
REC var_4 C7 C6 S1 C2 180.000 20.000 1
REC var_5 C6 S1 C2 C3 -60.000 20.000 1
REC var_6 S1 C2 C3 C4 30.000 20.000 3
REC CONST_1 C2 C3 C16 H161 172.796 0.000 0
REC var_7 C2 C3 C4 C13 180.000 20.000 1
REC CONST_2 C3 C4 N5 C6 0.000 0.000 0
REC var_8 C3 C4 C13 O14 -6.943 20.000 1
REC var_9 C8 C7 N10 C11 -85.049 20.000 3
REC CONST_3 C7 N10 C11 CA1 180.000 0.000 0
REC var_10 N10 C11 CA1 CB1 179.987 20.000 3
REC var_11 C11 CA1 CB1 CG1 -179.999 20.000 3
REC var_12 CA1 CB1 CG1 CD1 179.992 20.000 3
REC var_13 CB1 CG1 CD1 CE1 180.000 20.000 3
REC var_14 CG1 CD1 CE1 CZ1 -174.973 20.000 3
REC var_15 CD1 CE1 NZ1 HZ11 60.030 20.000 1
REC var_16 CD1 CE1 CZ1 O 80.036 20.000 3
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
REC chir_01 C6 N5 S1 C7 positiv
REC chir_02 C7 C6 C8 N10 negativ
REC chir_03 CE1 CD1 NZ1 CZ1 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
REC plan-1 C13 0.020
REC plan-1 O14 0.020
REC plan-1 O15 0.020
REC plan-1 C4 0.020
REC plan-2 C4 0.020
REC plan-2 C13 0.020
REC plan-2 N5 0.020
REC plan-2 C3 0.020
REC plan-3 N5 0.020
REC plan-3 C4 0.020
REC plan-3 C6 0.020
REC plan-4 C3 0.020
REC plan-4 C4 0.020
REC plan-4 C16 0.020
REC plan-4 C2 0.020
REC plan-4 H161 0.020
REC plan-4 H162 0.020
REC plan-5 C8 0.020
REC plan-5 C7 0.020
REC plan-5 O9 0.020
REC plan-5 OXT 0.020
REC plan-6 N10 0.020
REC plan-6 C7 0.020
REC plan-6 C11 0.020
REC plan-6 H10 0.020
REC plan-7 C11 0.020
REC plan-7 N10 0.020
REC plan-7 O12 0.020
REC plan-7 CA1 0.020
REC plan-7 H10 0.020
REC plan-8 NZ1 0.020
REC plan-8 CE1 0.020
REC plan-8 HZ11 0.020
REC plan-8 HZ12 0.020
REC plan-9 CZ1 0.020
REC plan-9 CE1 0.020
REC plan-9 OH1 0.020
REC plan-9 O 0.020
# ------------------------------------------------------
|
