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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
CIL CIL 'CILASTATIN ' non-polymer 48 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIL
#
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
CIL O23 O OC -0.500 0.000 0.000 0.000
CIL C20 C C 0.000 -0.924 -0.829 -0.159
CIL O22 O OC -0.500 -0.847 -1.683 -1.069
CIL C19 C CH1 0.000 -2.128 -0.798 0.747
CIL H19 H H 0.000 -2.427 -1.826 0.994
CIL N21 N NH2 0.000 -1.794 -0.075 1.981
CIL H122 H H 0.000 -2.266 0.792 2.210
CIL H211 H H 0.000 -1.089 -0.438 2.612
CIL C18 C CH2 0.000 -3.282 -0.089 0.036
CIL H181 H H 0.000 -3.529 -0.626 -0.882
CIL H182 H H 0.000 -2.984 0.933 -0.211
CIL S S S2 0.000 -4.732 -0.051 1.126
CIL C17 C CH2 0.000 -5.973 0.814 0.124
CIL H171 H H 0.000 -6.152 0.254 -0.796
CIL H172 H H 0.000 -5.607 1.813 -0.124
CIL C16 C CH2 0.000 -7.277 0.929 0.916
CIL H161 H H 0.000 -7.096 1.489 1.836
CIL H162 H H 0.000 -7.640 -0.070 1.165
CIL C15 C CH2 0.000 -8.323 1.658 0.072
CIL H151 H H 0.000 -8.503 1.098 -0.848
CIL H152 H H 0.000 -7.958 2.657 -0.177
CIL C14 C CH2 0.000 -9.627 1.773 0.864
CIL H141 H H 0.000 -9.446 2.332 1.784
CIL H142 H H 0.000 -9.991 0.774 1.112
CIL C9 C C1 0.000 -10.658 2.493 0.032
CIL H9 H H 0.000 -10.437 3.464 -0.379
CIL C8 C C 0.000 -11.846 1.926 -0.195
CIL C11 C C 0.000 -12.811 2.575 -1.101
CIL O13 O OC -0.500 -13.889 2.005 -1.380
CIL O12 O OC -0.500 -12.552 3.697 -1.591
CIL N7 N NH1 0.000 -12.175 0.714 0.426
CIL H7 H H 0.000 -12.190 0.651 1.434
CIL C6 C C 0.000 -12.471 -0.369 -0.322
CIL O10 O O 0.000 -12.541 -0.271 -1.528
CIL C2 C CH1 0.000 -12.714 -1.700 0.343
CIL H2 H H 0.000 -12.124 -1.915 1.245
CIL C3 C CT 0.000 -13.045 -2.889 -0.560
CIL C5 C CH3 0.000 -12.517 -4.263 -0.140
CIL H53 H H 0.000 -11.459 -4.237 -0.091
CIL H52 H H 0.000 -12.907 -4.518 0.811
CIL H51 H H 0.000 -12.818 -4.990 -0.850
CIL C4 C CH3 0.000 -13.104 -2.637 -2.068
CIL H43 H H 0.000 -12.164 -2.284 -2.406
CIL H42 H H 0.000 -13.342 -3.540 -2.569
CIL H41 H H 0.000 -13.848 -1.912 -2.277
CIL C1 C CH2 0.000 -14.138 -2.258 0.305
CIL H12A H H 0.000 -14.424 -2.598 1.303
CIL H11 H H 0.000 -14.827 -1.478 -0.024
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
CIL O23 n/a C20 START
CIL C20 O23 C19 .
CIL O22 C20 . .
CIL C19 C20 C18 .
CIL H19 C19 . .
CIL N21 C19 H211 .
CIL H122 N21 . .
CIL H211 N21 . .
CIL C18 C19 S .
CIL H181 C18 . .
CIL H182 C18 . .
CIL S C18 C17 .
CIL C17 S C16 .
CIL H171 C17 . .
CIL H172 C17 . .
CIL C16 C17 C15 .
CIL H161 C16 . .
CIL H162 C16 . .
CIL C15 C16 C14 .
CIL H151 C15 . .
CIL H152 C15 . .
CIL C14 C15 C9 .
CIL H141 C14 . .
CIL H142 C14 . .
CIL C9 C14 C8 .
CIL H9 C9 . .
CIL C8 C9 N7 .
CIL C11 C8 O12 .
CIL O13 C11 . .
CIL O12 C11 . .
CIL N7 C8 C6 .
CIL H7 N7 . .
CIL C6 N7 C2 .
CIL O10 C6 . .
CIL C2 C6 C3 .
CIL H2 C2 . .
CIL C3 C2 C1 .
CIL C5 C3 H51 .
CIL H53 C5 . .
CIL H52 C5 . .
CIL H51 C5 . .
CIL C4 C3 H41 .
CIL H43 C4 . .
CIL H42 C4 . .
CIL H41 C4 . .
CIL C1 C3 H11 .
CIL H12A C1 . .
CIL H11 C1 . END
CIL 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
CIL C1 C2 single 1.524 0.020
CIL C1 C3 single 1.524 0.020
CIL H11 C1 single 1.092 0.020
CIL H12A C1 single 1.092 0.020
CIL C3 C2 single 1.524 0.020
CIL C2 C6 single 1.500 0.020
CIL H2 C2 single 1.099 0.020
CIL C4 C3 single 1.524 0.020
CIL C5 C3 single 1.524 0.020
CIL H41 C4 single 1.059 0.020
CIL H42 C4 single 1.059 0.020
CIL H43 C4 single 1.059 0.020
CIL H51 C5 single 1.059 0.020
CIL H52 C5 single 1.059 0.020
CIL H53 C5 single 1.059 0.020
CIL C6 N7 single 1.330 0.020
CIL O10 C6 double 1.220 0.020
CIL N7 C8 single 1.330 0.020
CIL H7 N7 single 1.010 0.020
CIL C8 C9 double 1.340 0.020
CIL C11 C8 single 1.460 0.020
CIL C9 C14 single 1.510 0.020
CIL H9 C9 single 1.077 0.020
CIL O12 C11 deloc 1.250 0.020
CIL O13 C11 deloc 1.250 0.020
CIL C14 C15 single 1.524 0.020
CIL H141 C14 single 1.092 0.020
CIL H142 C14 single 1.092 0.020
CIL C15 C16 single 1.524 0.020
CIL H151 C15 single 1.092 0.020
CIL H152 C15 single 1.092 0.020
CIL C16 C17 single 1.524 0.020
CIL H161 C16 single 1.092 0.020
CIL H162 C16 single 1.092 0.020
CIL C17 S single 1.762 0.020
CIL H171 C17 single 1.092 0.020
CIL H172 C17 single 1.092 0.020
CIL C18 C19 single 1.524 0.020
CIL S C18 single 1.762 0.020
CIL H181 C18 single 1.092 0.020
CIL H182 C18 single 1.092 0.020
CIL C19 C20 single 1.500 0.020
CIL N21 C19 single 1.450 0.020
CIL H19 C19 single 1.099 0.020
CIL O22 C20 deloc 1.250 0.020
CIL C20 O23 deloc 1.250 0.020
CIL H211 N21 single 1.010 0.020
CIL H122 N21 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
CIL O23 C20 O22 123.000 3.000
CIL O23 C20 C19 118.500 3.000
CIL O22 C20 C19 118.500 3.000
CIL C20 C19 H19 108.810 3.000
CIL C20 C19 N21 109.470 3.000
CIL C20 C19 C18 109.470 3.000
CIL H19 C19 N21 109.470 3.000
CIL H19 C19 C18 108.340 3.000
CIL N21 C19 C18 109.470 3.000
CIL C19 N21 H122 120.000 3.000
CIL C19 N21 H211 120.000 3.000
CIL H122 N21 H211 120.000 3.000
CIL C19 C18 H181 109.470 3.000
CIL C19 C18 H182 109.470 3.000
CIL C19 C18 S 109.500 3.000
CIL H181 C18 H182 107.900 3.000
CIL H181 C18 S 109.500 3.000
CIL H182 C18 S 109.500 3.000
CIL C18 S C17 103.001 3.000
CIL S C17 H171 109.500 3.000
CIL S C17 H172 109.500 3.000
CIL S C17 C16 109.500 3.000
CIL H171 C17 H172 107.900 3.000
CIL H171 C17 C16 109.470 3.000
CIL H172 C17 C16 109.470 3.000
CIL C17 C16 H161 109.470 3.000
CIL C17 C16 H162 109.470 3.000
CIL C17 C16 C15 111.000 3.000
CIL H161 C16 H162 107.900 3.000
CIL H161 C16 C15 109.470 3.000
CIL H162 C16 C15 109.470 3.000
CIL C16 C15 H151 109.470 3.000
CIL C16 C15 H152 109.470 3.000
CIL C16 C15 C14 111.000 3.000
CIL H151 C15 H152 107.900 3.000
CIL H151 C15 C14 109.470 3.000
CIL H152 C15 C14 109.470 3.000
CIL C15 C14 H141 109.470 3.000
CIL C15 C14 H142 109.470 3.000
CIL C15 C14 C9 109.470 3.000
CIL H141 C14 H142 107.900 3.000
CIL H141 C14 C9 109.470 3.000
CIL H142 C14 C9 109.470 3.000
CIL C14 C9 H9 120.000 3.000
CIL C14 C9 C8 120.500 3.000
CIL H9 C9 C8 120.000 3.000
CIL C9 C8 C11 120.000 3.000
CIL C9 C8 N7 120.000 3.000
CIL C11 C8 N7 120.000 3.000
CIL C8 C11 O13 120.000 3.000
CIL C8 C11 O12 120.000 3.000
CIL O13 C11 O12 123.000 3.000
CIL C8 N7 H7 120.000 3.000
CIL C8 N7 C6 120.000 3.000
CIL H7 N7 C6 120.000 3.000
CIL N7 C6 O10 123.000 3.000
CIL N7 C6 C2 116.500 3.000
CIL O10 C6 C2 120.500 3.000
CIL C6 C2 H2 108.810 3.000
CIL C6 C2 C3 109.470 3.000
CIL C6 C2 C1 109.470 3.000
CIL H2 C2 C3 108.340 3.000
CIL H2 C2 C1 108.340 3.000
CIL C3 C2 C1 60.000 3.000
CIL C2 C3 C5 111.000 3.000
CIL C2 C3 C4 111.000 3.000
CIL C2 C3 C1 60.000 3.000
CIL C5 C3 C4 111.000 3.000
CIL C5 C3 C1 111.000 3.000
CIL C4 C3 C1 111.000 3.000
CIL C3 C5 H53 109.470 3.000
CIL C3 C5 H52 109.470 3.000
CIL C3 C5 H51 109.470 3.000
CIL H53 C5 H52 109.470 3.000
CIL H53 C5 H51 109.470 3.000
CIL H52 C5 H51 109.470 3.000
CIL C3 C4 H43 109.470 3.000
CIL C3 C4 H42 109.470 3.000
CIL C3 C4 H41 109.470 3.000
CIL H43 C4 H42 109.470 3.000
CIL H43 C4 H41 109.470 3.000
CIL H42 C4 H41 109.470 3.000
CIL C3 C1 H12A 109.470 3.000
CIL C3 C1 H11 109.470 3.000
CIL C3 C1 C2 60.000 3.000
CIL H12A C1 H11 107.900 3.000
CIL H12A C1 C2 109.470 3.000
CIL H11 C1 C2 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
CIL var_1 O23 C20 C19 C18 100.010 20.000 3
CIL var_2 C20 C19 N21 H211 -63.953 20.000 1
CIL var_3 C20 C19 C18 S -179.990 20.000 3
CIL var_4 C19 C18 S C17 179.985 20.000 1
CIL var_5 C18 S C17 C16 -179.997 20.000 1
CIL var_6 S C17 C16 C15 -179.981 20.000 3
CIL var_7 C17 C16 C15 C14 180.000 20.000 3
CIL var_8 C16 C15 C14 C9 179.952 20.000 3
CIL var_9 C15 C14 C9 C8 125.271 20.000 1
CIL CONST_1 C14 C9 C8 N7 5.114 0.000 0
CIL var_10 C9 C8 C11 O12 -4.443 20.000 1
CIL CONST_2 C9 C8 N7 C6 180.000 0.000 0
CIL CONST_3 C8 N7 C6 C2 180.000 0.000 0
CIL var_11 N7 C6 C2 C3 -179.966 20.000 3
CIL var_12 C6 C2 C3 C1 -107.491 20.000 1
CIL var_13 C2 C3 C5 H51 179.963 20.000 1
CIL var_14 C2 C3 C4 H41 -59.966 20.000 1
CIL var_15 C3 C1 C2 C6 107.444 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
CIL chir_01 C2 C1 C3 C6 negativ
CIL chir_02 C3 C1 C2 C4 positiv
CIL chir_03 C19 C18 C20 N21 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
CIL plan-1 C6 0.020
CIL plan-1 C2 0.020
CIL plan-1 N7 0.020
CIL plan-1 O10 0.020
CIL plan-1 H7 0.020
CIL plan-2 N7 0.020
CIL plan-2 C6 0.020
CIL plan-2 C8 0.020
CIL plan-2 H7 0.020
CIL plan-3 C8 0.020
CIL plan-3 N7 0.020
CIL plan-3 C9 0.020
CIL plan-3 C11 0.020
CIL plan-3 C14 0.020
CIL plan-3 H9 0.020
CIL plan-3 H7 0.020
CIL plan-4 C11 0.020
CIL plan-4 C8 0.020
CIL plan-4 O12 0.020
CIL plan-4 O13 0.020
CIL plan-5 C20 0.020
CIL plan-5 C19 0.020
CIL plan-5 O22 0.020
CIL plan-5 O23 0.020
CIL plan-6 N21 0.020
CIL plan-6 C19 0.020
CIL plan-6 H211 0.020
CIL plan-6 H122 0.020
# ------------------------------------------------------
|
