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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
IP1 IP1 'ISOPENICILLIN N ' non-polymer 43 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP1
#
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
IP1 O43 O OC -0.500 0.000 0.000 0.000
IP1 C31 C C 0.000 -0.727 0.624 -0.805
IP1 O42 O OC -0.500 -0.314 1.683 -1.328
IP1 C30 C CH1 0.000 -2.098 0.101 -1.141
IP1 H30 H H 0.000 -2.766 0.955 -1.324
IP1 C32 C CT 0.000 -2.036 -0.765 -2.430
IP1 C33 C CH3 0.000 -0.788 -1.650 -2.452
IP1 H331 H H 0.000 0.077 -1.040 -2.497
IP1 H332 H H 0.000 -0.757 -2.241 -1.573
IP1 H333 H H 0.000 -0.818 -2.283 -3.301
IP1 C37 C CH3 0.000 -2.132 0.096 -3.691
IP1 H371 H H 0.000 -3.010 0.687 -3.652
IP1 H372 H H 0.000 -1.284 0.729 -3.754
IP1 H373 H H 0.000 -2.167 -0.530 -4.546
IP1 S17 S S2 0.000 -3.572 -1.760 -2.169
IP1 N29 N NT 0.000 -2.614 -0.662 0.000
IP1 C13 C C 0.000 -3.593 -0.030 0.770
IP1 O18 O O 0.000 -3.591 0.934 1.505
IP1 C16 C CH1 0.000 -3.513 -1.793 -0.333
IP1 H16 H H 0.000 -3.253 -2.761 0.120
IP1 C12 C CH1 0.000 -4.651 -1.026 0.343
IP1 H12 H H 0.000 -5.105 -1.568 1.183
IP1 N11 N NH1 0.000 -5.633 -0.479 -0.597
IP1 H11 H H 0.000 -5.348 -0.212 -1.528
IP1 C10 C C 0.000 -6.918 -0.332 -0.218
IP1 O15 O O 0.000 -7.260 -0.653 0.900
IP1 C7 C CH2 0.000 -7.928 0.230 -1.184
IP1 H72 H H 0.000 -7.983 -0.411 -2.067
IP1 H71 H H 0.000 -7.624 1.235 -1.484
IP1 C4 C CH2 0.000 -9.300 0.290 -0.510
IP1 H42A H H 0.000 -9.242 0.931 0.372
IP1 H41 H H 0.000 -9.601 -0.715 -0.209
IP1 C3 C CH2 0.000 -10.326 0.860 -1.490
IP1 H32 H H 0.000 -10.380 0.219 -2.372
IP1 H31 H H 0.000 -10.022 1.865 -1.791
IP1 C2 C CH1 0.000 -11.698 0.921 -0.816
IP1 H2 H H 0.000 -11.642 1.567 0.071
IP1 N14 N NH2 0.000 -12.105 -0.431 -0.412
IP1 H141 H H 0.000 -12.285 -0.641 0.562
IP1 H142 H H 0.000 -12.210 -1.162 -1.106
IP1 C1 C C 0.000 -12.709 1.483 -1.782
IP1 O19 O OC -0.500 -12.910 2.717 -1.829
IP1 O20 O OC -0.500 -13.347 0.716 -2.536
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
IP1 O43 n/a C31 START
IP1 C31 O43 C30 .
IP1 O42 C31 . .
IP1 C30 C31 N29 .
IP1 H30 C30 . .
IP1 C32 C30 S17 .
IP1 C33 C32 H333 .
IP1 H331 C33 . .
IP1 H332 C33 . .
IP1 H333 C33 . .
IP1 C37 C32 H373 .
IP1 H371 C37 . .
IP1 H372 C37 . .
IP1 H373 C37 . .
IP1 S17 C32 . .
IP1 N29 C30 C16 .
IP1 C13 N29 O18 .
IP1 O18 C13 . .
IP1 C16 N29 C12 .
IP1 H16 C16 . .
IP1 C12 C16 N11 .
IP1 H12 C12 . .
IP1 N11 C12 C10 .
IP1 H11 N11 . .
IP1 C10 N11 C7 .
IP1 O15 C10 . .
IP1 C7 C10 C4 .
IP1 H72 C7 . .
IP1 H71 C7 . .
IP1 C4 C7 C3 .
IP1 H42A C4 . .
IP1 H41 C4 . .
IP1 C3 C4 C2 .
IP1 H32 C3 . .
IP1 H31 C3 . .
IP1 C2 C3 C1 .
IP1 H2 C2 . .
IP1 N14 C2 H142 .
IP1 H141 N14 . .
IP1 H142 N14 . .
IP1 C1 C2 O20 .
IP1 O19 C1 . .
IP1 O20 C1 . END
IP1 C12 C13 . ADD
IP1 C16 S17 . 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
IP1 C1 C2 single 1.500 0.020
IP1 O19 C1 deloc 1.250 0.020
IP1 O20 C1 deloc 1.250 0.020
IP1 C2 C3 single 1.524 0.020
IP1 N14 C2 single 1.450 0.020
IP1 H2 C2 single 1.099 0.020
IP1 C3 C4 single 1.524 0.020
IP1 H32 C3 single 1.092 0.020
IP1 H31 C3 single 1.092 0.020
IP1 C4 C7 single 1.524 0.020
IP1 H42A C4 single 1.092 0.020
IP1 H41 C4 single 1.092 0.020
IP1 C7 C10 single 1.510 0.020
IP1 H72 C7 single 1.092 0.020
IP1 H71 C7 single 1.092 0.020
IP1 C10 N11 single 1.330 0.020
IP1 O15 C10 double 1.220 0.020
IP1 N11 C12 single 1.450 0.020
IP1 H11 N11 single 1.010 0.020
IP1 C12 C13 single 1.500 0.020
IP1 C12 C16 single 1.524 0.020
IP1 H12 C12 single 1.099 0.020
IP1 O18 C13 double 1.220 0.020
IP1 C13 N29 single 1.416 0.020
IP1 H142 N14 single 1.010 0.020
IP1 H141 N14 single 1.010 0.020
IP1 C16 S17 single 1.765 0.020
IP1 C16 N29 single 1.469 0.020
IP1 H16 C16 single 1.099 0.020
IP1 S17 C32 single 1.762 0.020
IP1 N29 C30 single 1.469 0.020
IP1 C30 C31 single 1.500 0.020
IP1 C32 C30 single 1.524 0.020
IP1 H30 C30 single 1.099 0.020
IP1 O42 C31 deloc 1.250 0.020
IP1 C31 O43 deloc 1.250 0.020
IP1 C33 C32 single 1.524 0.020
IP1 C37 C32 single 1.524 0.020
IP1 H333 C33 single 1.059 0.020
IP1 H332 C33 single 1.059 0.020
IP1 H331 C33 single 1.059 0.020
IP1 H373 C37 single 1.059 0.020
IP1 H372 C37 single 1.059 0.020
IP1 H371 C37 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
IP1 O43 C31 O42 123.000 3.000
IP1 O43 C31 C30 118.500 3.000
IP1 O42 C31 C30 118.500 3.000
IP1 C31 C30 H30 108.810 3.000
IP1 C31 C30 C32 109.470 3.000
IP1 C31 C30 N29 109.500 3.000
IP1 H30 C30 C32 108.340 3.000
IP1 H30 C30 N29 109.500 3.000
IP1 C32 C30 N29 109.500 3.000
IP1 C30 C32 C37 111.000 3.000
IP1 C30 C32 C33 111.000 3.000
IP1 C30 C32 S17 109.500 3.000
IP1 C37 C32 C33 111.000 3.000
IP1 C37 C32 S17 109.500 3.000
IP1 C33 C32 S17 109.500 3.000
IP1 C32 C37 H371 109.470 3.000
IP1 C32 C37 H372 109.470 3.000
IP1 C32 C37 H373 109.470 3.000
IP1 H371 C37 H372 109.470 3.000
IP1 H371 C37 H373 109.470 3.000
IP1 H372 C37 H373 109.470 3.000
IP1 C32 C33 H331 109.470 3.000
IP1 C32 C33 H332 109.470 3.000
IP1 C32 C33 H333 109.470 3.000
IP1 H331 C33 H332 109.470 3.000
IP1 H331 C33 H333 109.470 3.000
IP1 H332 C33 H333 109.470 3.000
IP1 C32 S17 C16 97.108 3.000
IP1 C30 N29 C13 109.470 3.000
IP1 C30 N29 C16 109.500 3.000
IP1 C13 N29 C16 109.470 3.000
IP1 N29 C13 O18 120.000 3.000
IP1 N29 C13 C12 120.000 3.000
IP1 O18 C13 C12 120.500 3.000
IP1 N29 C16 H16 109.500 3.000
IP1 N29 C16 C12 109.500 3.000
IP1 N29 C16 S17 109.500 3.000
IP1 H16 C16 C12 108.340 3.000
IP1 H16 C16 S17 109.500 3.000
IP1 C12 C16 S17 109.500 3.000
IP1 C16 C12 H12 108.340 3.000
IP1 C16 C12 N11 110.000 3.000
IP1 C16 C12 C13 109.470 3.000
IP1 H12 C12 N11 108.550 3.000
IP1 H12 C12 C13 108.810 3.000
IP1 N11 C12 C13 111.600 3.000
IP1 C12 N11 H11 118.500 3.000
IP1 C12 N11 C10 121.500 3.000
IP1 H11 N11 C10 120.000 3.000
IP1 N11 C10 O15 123.000 3.000
IP1 N11 C10 C7 116.500 3.000
IP1 O15 C10 C7 120.500 3.000
IP1 C10 C7 H72 109.470 3.000
IP1 C10 C7 H71 109.470 3.000
IP1 C10 C7 C4 109.470 3.000
IP1 H72 C7 H71 107.900 3.000
IP1 H72 C7 C4 109.470 3.000
IP1 H71 C7 C4 109.470 3.000
IP1 C7 C4 H42A 109.470 3.000
IP1 C7 C4 H41 109.470 3.000
IP1 C7 C4 C3 111.000 3.000
IP1 H42A C4 H41 107.900 3.000
IP1 H42A C4 C3 109.470 3.000
IP1 H41 C4 C3 109.470 3.000
IP1 C4 C3 H32 109.470 3.000
IP1 C4 C3 H31 109.470 3.000
IP1 C4 C3 C2 111.000 3.000
IP1 H32 C3 H31 107.900 3.000
IP1 H32 C3 C2 109.470 3.000
IP1 H31 C3 C2 109.470 3.000
IP1 C3 C2 H2 108.340 3.000
IP1 C3 C2 N14 109.470 3.000
IP1 C3 C2 C1 109.470 3.000
IP1 H2 C2 N14 109.470 3.000
IP1 H2 C2 C1 108.810 3.000
IP1 N14 C2 C1 109.470 3.000
IP1 C2 N14 H141 120.000 3.000
IP1 C2 N14 H142 120.000 3.000
IP1 H141 N14 H142 120.000 3.000
IP1 C2 C1 O19 118.500 3.000
IP1 C2 C1 O20 118.500 3.000
IP1 O19 C1 O20 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
IP1 var_1 O43 C31 C30 N29 28.561 20.000 3
IP1 var_2 C31 C30 C32 S17 150.000 20.000 1
IP1 var_3 C30 C32 C37 H373 -175.353 20.000 1
IP1 var_4 C30 C32 C33 H333 175.334 20.000 1
IP1 var_5 C30 C32 S17 C16 -30.000 20.000 1
IP1 var_6 C31 C30 N29 C16 -150.000 20.000 1
IP1 var_7 C30 N29 C13 O18 -67.582 20.000 1
IP1 var_8 C30 N29 C16 C12 -120.000 20.000 1
IP1 var_9 N29 C16 S17 C32 30.000 20.000 1
IP1 var_10 N29 C16 C12 N11 107.725 20.000 3
IP1 var_11 C16 C12 C13 N29 7.144 20.000 3
IP1 var_12 C16 C12 N11 C10 150.017 20.000 3
IP1 CONST_1 C12 N11 C10 C7 180.000 0.000 0
IP1 var_13 N11 C10 C7 C4 179.974 20.000 3
IP1 var_14 C10 C7 C4 C3 -179.979 20.000 3
IP1 var_15 C7 C4 C3 C2 179.996 20.000 3
IP1 var_16 C4 C3 C2 C1 179.979 20.000 3
IP1 var_17 C3 C2 N14 H142 -60.081 20.000 1
IP1 var_18 C3 C2 C1 O20 90.059 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
IP1 chir_01 C2 C1 C3 N14 positiv
IP1 chir_02 C12 N11 C13 C16 positiv
IP1 chir_03 C16 C12 S17 N29 negativ
IP1 chir_04 N29 C13 C16 C30 negativ
IP1 chir_05 C30 N29 C31 C32 negativ
IP1 chir_06 C32 S17 C30 C33 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
IP1 plan-1 C1 0.020
IP1 plan-1 C2 0.020
IP1 plan-1 O19 0.020
IP1 plan-1 O20 0.020
IP1 plan-2 C10 0.020
IP1 plan-2 C7 0.020
IP1 plan-2 N11 0.020
IP1 plan-2 O15 0.020
IP1 plan-2 H11 0.020
IP1 plan-3 N11 0.020
IP1 plan-3 C10 0.020
IP1 plan-3 C12 0.020
IP1 plan-3 H11 0.020
IP1 plan-4 C13 0.020
IP1 plan-4 C12 0.020
IP1 plan-4 O18 0.020
IP1 plan-4 N29 0.020
IP1 plan-5 N14 0.020
IP1 plan-5 C2 0.020
IP1 plan-5 H142 0.020
IP1 plan-5 H141 0.020
IP1 plan-6 C31 0.020
IP1 plan-6 C30 0.020
IP1 plan-6 O42 0.020
IP1 plan-6 O43 0.020
# ------------------------------------------------------
|
