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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
PNN PNN 'PENICILLIN G ' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PNN
#
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
PNN O16 O O 0.000 0.000 0.000 0.000
PNN C15 C C 0.000 -0.728 0.649 0.720
PNN C17 C CH2 0.000 -0.304 2.018 1.183
PNN H171 H H 0.000 -0.255 2.033 2.274
PNN H172 H H 0.000 -1.031 2.758 0.842
PNN C18 C CR6 0.000 1.053 2.343 0.613
PNN C23 C CR16 0.000 2.195 2.013 1.317
PNN H23 H H 0.000 2.115 1.523 2.279
PNN C22 C CR16 0.000 3.440 2.307 0.792
PNN H22 H H 0.000 4.335 2.042 1.341
PNN C21 C CR16 0.000 3.542 2.941 -0.431
PNN H21 H H 0.000 4.517 3.173 -0.841
PNN C20 C CR16 0.000 2.399 3.277 -1.132
PNN H20 H H 0.000 2.478 3.775 -2.091
PNN C19 C CR16 0.000 1.154 2.978 -0.610
PNN H19 H H 0.000 0.259 3.242 -1.159
PNN N14 N NH1 0.000 -1.916 0.144 1.108
PNN H14 H H 0.000 -2.522 0.684 1.709
PNN C6 C CH1 0.000 -2.327 -1.187 0.659
PNN HC6 H H 0.000 -1.493 -1.802 0.293
PNN C7 C C 0.000 -3.520 -1.178 -0.273
PNN O8 O O 0.000 -3.682 -0.861 -1.433
PNN C5 C CH1 0.000 -3.233 -1.920 1.650
PNN HC5 H H 0.000 -2.979 -2.971 1.843
PNN N4 N NT 0.000 -4.362 -1.690 0.718
PNN S1 S S2 0.000 -3.693 -0.924 3.125
PNN C2 C CT 0.000 -5.498 -0.780 2.750
PNN C10 C CH3 0.000 -6.281 -1.983 3.279
PNN H103 H H 0.000 -7.288 -1.919 2.958
PNN H102 H H 0.000 -5.850 -2.877 2.908
PNN H101 H H 0.000 -6.248 -1.989 4.337
PNN C9 C CH3 0.000 -6.078 0.535 3.274
PNN HC93 H H 0.000 -5.509 1.347 2.900
PNN HC92 H H 0.000 -7.082 0.632 2.952
PNN HC91 H H 0.000 -6.045 0.539 4.333
PNN C3 C CH1 0.000 -5.414 -0.789 1.199
PNN HC3 H H 0.000 -5.192 0.230 0.852
PNN C11 C C 0.000 -6.736 -1.220 0.614
PNN O13 O OC -0.500 -7.639 -0.377 0.421
PNN O12 O OC -0.500 -6.928 -2.421 0.320
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
PNN O16 n/a C15 START
PNN C15 O16 N14 .
PNN C17 C15 C18 .
PNN H171 C17 . .
PNN H172 C17 . .
PNN C18 C17 C23 .
PNN C23 C18 C22 .
PNN H23 C23 . .
PNN C22 C23 C21 .
PNN H22 C22 . .
PNN C21 C22 C20 .
PNN H21 C21 . .
PNN C20 C21 C19 .
PNN H20 C20 . .
PNN C19 C20 H19 .
PNN H19 C19 . .
PNN N14 C15 C6 .
PNN H14 N14 . .
PNN C6 N14 C5 .
PNN HC6 C6 . .
PNN C7 C6 O8 .
PNN O8 C7 . .
PNN C5 C6 S1 .
PNN HC5 C5 . .
PNN N4 C5 . .
PNN S1 C5 C2 .
PNN C2 S1 C3 .
PNN C10 C2 H101 .
PNN H103 C10 . .
PNN H102 C10 . .
PNN H101 C10 . .
PNN C9 C2 HC91 .
PNN HC93 C9 . .
PNN HC92 C9 . .
PNN HC91 C9 . .
PNN C3 C2 C11 .
PNN HC3 C3 . .
PNN C11 C3 O12 .
PNN O13 C11 . .
PNN O12 C11 . END
PNN C7 N4 . ADD
PNN N4 C3 . ADD
PNN C18 C19 . 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
PNN O8 C7 double 1.220 0.020
PNN C7 N4 single 1.416 0.020
PNN C7 C6 single 1.500 0.020
PNN N4 C3 single 1.469 0.020
PNN N4 C5 single 1.469 0.020
PNN C11 C3 single 1.500 0.020
PNN C3 C2 single 1.524 0.020
PNN HC3 C3 single 1.099 0.020
PNN O13 C11 deloc 1.250 0.020
PNN O12 C11 deloc 1.250 0.020
PNN C10 C2 single 1.524 0.020
PNN C9 C2 single 1.524 0.020
PNN C2 S1 single 1.762 0.020
PNN H101 C10 single 1.059 0.020
PNN H102 C10 single 1.059 0.020
PNN H103 C10 single 1.059 0.020
PNN HC91 C9 single 1.059 0.020
PNN HC92 C9 single 1.059 0.020
PNN HC93 C9 single 1.059 0.020
PNN S1 C5 single 1.765 0.020
PNN C5 C6 single 1.524 0.020
PNN HC5 C5 single 1.099 0.020
PNN C6 N14 single 1.450 0.020
PNN HC6 C6 single 1.099 0.020
PNN N14 C15 single 1.330 0.020
PNN H14 N14 single 1.010 0.020
PNN C15 O16 double 1.220 0.020
PNN C17 C15 single 1.510 0.020
PNN C18 C17 single 1.511 0.020
PNN H171 C17 single 1.092 0.020
PNN H172 C17 single 1.092 0.020
PNN C18 C19 double 1.390 0.020
PNN C23 C18 single 1.390 0.020
PNN C19 C20 single 1.390 0.020
PNN H19 C19 single 1.083 0.020
PNN C20 C21 double 1.390 0.020
PNN H20 C20 single 1.083 0.020
PNN C21 C22 single 1.390 0.020
PNN H21 C21 single 1.083 0.020
PNN C22 C23 double 1.390 0.020
PNN H22 C22 single 1.083 0.020
PNN H23 C23 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
PNN O16 C15 C17 120.500 3.000
PNN O16 C15 N14 123.000 3.000
PNN C17 C15 N14 116.500 3.000
PNN C15 C17 H171 109.470 3.000
PNN C15 C17 H172 109.470 3.000
PNN C15 C17 C18 109.470 3.000
PNN H171 C17 H172 107.900 3.000
PNN H171 C17 C18 109.470 3.000
PNN H172 C17 C18 109.470 3.000
PNN C17 C18 C23 120.000 3.000
PNN C17 C18 C19 120.000 3.000
PNN C23 C18 C19 120.000 3.000
PNN C18 C23 H23 120.000 3.000
PNN C18 C23 C22 120.000 3.000
PNN H23 C23 C22 120.000 3.000
PNN C23 C22 H22 120.000 3.000
PNN C23 C22 C21 120.000 3.000
PNN H22 C22 C21 120.000 3.000
PNN C22 C21 H21 120.000 3.000
PNN C22 C21 C20 120.000 3.000
PNN H21 C21 C20 120.000 3.000
PNN C21 C20 H20 120.000 3.000
PNN C21 C20 C19 120.000 3.000
PNN H20 C20 C19 120.000 3.000
PNN C20 C19 H19 120.000 3.000
PNN C20 C19 C18 120.000 3.000
PNN H19 C19 C18 120.000 3.000
PNN C15 N14 H14 120.000 3.000
PNN C15 N14 C6 121.500 3.000
PNN H14 N14 C6 118.500 3.000
PNN N14 C6 HC6 108.550 3.000
PNN N14 C6 C7 111.600 3.000
PNN N14 C6 C5 110.000 3.000
PNN HC6 C6 C7 108.810 3.000
PNN HC6 C6 C5 108.340 3.000
PNN C7 C6 C5 109.470 3.000
PNN C6 C7 O8 120.500 3.000
PNN C6 C7 N4 120.000 3.000
PNN O8 C7 N4 120.000 3.000
PNN C6 C5 HC5 108.340 3.000
PNN C6 C5 N4 109.500 3.000
PNN C6 C5 S1 109.500 3.000
PNN HC5 C5 N4 109.500 3.000
PNN HC5 C5 S1 109.500 3.000
PNN N4 C5 S1 109.500 3.000
PNN C5 N4 C7 109.470 3.000
PNN C5 N4 C3 109.500 3.000
PNN C7 N4 C3 109.470 3.000
PNN C5 S1 C2 97.119 3.000
PNN S1 C2 C10 109.500 3.000
PNN S1 C2 C9 109.500 3.000
PNN S1 C2 C3 109.500 3.000
PNN C10 C2 C9 111.000 3.000
PNN C10 C2 C3 111.000 3.000
PNN C9 C2 C3 111.000 3.000
PNN C2 C10 H103 109.470 3.000
PNN C2 C10 H102 109.470 3.000
PNN C2 C10 H101 109.470 3.000
PNN H103 C10 H102 109.470 3.000
PNN H103 C10 H101 109.470 3.000
PNN H102 C10 H101 109.470 3.000
PNN C2 C9 HC93 109.470 3.000
PNN C2 C9 HC92 109.470 3.000
PNN C2 C9 HC91 109.470 3.000
PNN HC93 C9 HC92 109.470 3.000
PNN HC93 C9 HC91 109.470 3.000
PNN HC92 C9 HC91 109.470 3.000
PNN C2 C3 HC3 108.340 3.000
PNN C2 C3 C11 109.470 3.000
PNN C2 C3 N4 109.500 3.000
PNN HC3 C3 C11 108.810 3.000
PNN HC3 C3 N4 109.500 3.000
PNN C11 C3 N4 109.500 3.000
PNN C3 C11 O13 118.500 3.000
PNN C3 C11 O12 118.500 3.000
PNN O13 C11 O12 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
PNN var_1 O16 C15 C17 C18 0.138 20.000 3
PNN var_2 C15 C17 C18 C23 -90.391 20.000 2
PNN CONST_1 C17 C18 C19 C20 180.000 0.000 0
PNN CONST_2 C17 C18 C23 C22 180.000 0.000 0
PNN CONST_3 C18 C23 C22 C21 0.000 0.000 0
PNN CONST_4 C23 C22 C21 C20 0.000 0.000 0
PNN CONST_5 C22 C21 C20 C19 0.000 0.000 0
PNN CONST_6 C21 C20 C19 C18 0.000 0.000 0
PNN CONST_7 O16 C15 N14 C6 0.000 0.000 0
PNN var_3 C15 N14 C6 C5 150.005 20.000 3
PNN var_4 N14 C6 C7 O8 73.422 20.000 3
PNN var_5 C6 C7 N4 C5 -7.381 20.000 1
PNN var_6 N14 C6 C5 S1 3.950 20.000 3
PNN var_7 C6 C5 N4 C7 0.000 20.000 1
PNN var_8 C5 N4 C3 C2 -30.000 20.000 1
PNN var_9 C6 C5 S1 C2 120.000 20.000 1
PNN var_10 C5 S1 C2 C3 -30.000 20.000 1
PNN var_11 S1 C2 C10 H101 66.004 20.000 1
PNN var_12 S1 C2 C9 HC91 -66.060 20.000 1
PNN var_13 S1 C2 C3 C11 150.000 20.000 1
PNN var_14 C2 C3 C11 O12 -94.262 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
PNN chir_01 N4 C7 C3 C5 positiv
PNN chir_02 C3 N4 C11 C2 negativ
PNN chir_03 C2 C3 C10 C9 positiv
PNN chir_04 C5 N4 S1 C6 positiv
PNN chir_05 C6 C7 C5 N14 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
PNN plan-1 C7 0.020
PNN plan-1 O8 0.020
PNN plan-1 N4 0.020
PNN plan-1 C6 0.020
PNN plan-2 C11 0.020
PNN plan-2 C3 0.020
PNN plan-2 O13 0.020
PNN plan-2 O12 0.020
PNN plan-3 N14 0.020
PNN plan-3 C6 0.020
PNN plan-3 C15 0.020
PNN plan-3 H14 0.020
PNN plan-4 C15 0.020
PNN plan-4 N14 0.020
PNN plan-4 O16 0.020
PNN plan-4 C17 0.020
PNN plan-4 H14 0.020
PNN plan-5 C18 0.020
PNN plan-5 C17 0.020
PNN plan-5 C19 0.020
PNN plan-5 C23 0.020
PNN plan-5 C20 0.020
PNN plan-5 C21 0.020
PNN plan-5 C22 0.020
PNN plan-5 H19 0.020
PNN plan-5 H20 0.020
PNN plan-5 H21 0.020
PNN plan-5 H22 0.020
PNN plan-5 H23 0.020
# ------------------------------------------------------
|
