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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
SCV SCV 'N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYL' non-polymer 45 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCV
#
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
SCV O8 O O 0.000 0.000 0.000 0.000
SCV C9 C C 0.000 0.168 -1.213 0.046
SCV S S SH1 0.000 1.206 -1.942 1.269
SCV HS1 H H 0.000 1.737 -0.996 2.049
SCV C7 C CH1 0.000 -0.505 -2.199 -0.884
SCV HC7 H H 0.000 0.147 -3.077 -0.990
SCV C8 C C 0.000 -1.856 -2.662 -0.368
SCV O4 O O -0.500 -1.987 -3.315 0.691
SCV O5 O O2 -0.500 -2.787 -2.358 -1.147
SCV C10 C CH1 0.000 -4.173 -2.781 -0.833
SCV HC01 H H 0.000 -4.207 -3.878 -0.775
SCV C11 C C 0.000 -4.404 -2.209 0.552
SCV O7 O OC -0.500 -3.996 -1.090 0.935
SCV O6 O OC -0.500 -5.059 -2.981 1.286
SCV C12 C CH1 0.000 -5.216 -2.303 -1.861
SCV HC21 H H 0.000 -6.209 -2.613 -1.506
SCV C14 C CH3 0.000 -5.225 -0.781 -2.020
SCV H143 H H 0.000 -5.909 -0.508 -2.782
SCV H142 H H 0.000 -5.518 -0.331 -1.106
SCV H141 H H 0.000 -4.255 -0.447 -2.282
SCV C13 C CH3 0.000 -4.977 -2.953 -3.228
SCV H133 H H 0.000 -5.695 -2.598 -3.922
SCV H132 H H 0.000 -4.005 -2.709 -3.573
SCV H131 H H 0.000 -5.064 -4.006 -3.141
SCV N2 N NH1 0.000 -0.606 -1.545 -2.167
SCV HN2 H H 0.000 -0.712 -0.541 -2.198
SCV C6 C C 0.000 -0.562 -2.252 -3.360
SCV O3 O O 0.000 -0.437 -3.471 -3.451
SCV C5 C CH2 0.000 -0.687 -1.333 -4.561
SCV HC51 H H 0.000 0.136 -0.616 -4.523
SCV HC52 H H 0.000 -1.637 -0.800 -4.478
SCV C4 C CH2 0.000 -0.641 -2.094 -5.885
SCV HC41 H H 0.000 -1.483 -2.789 -5.917
SCV HC42 H H 0.000 0.294 -2.654 -5.932
SCV C3 C CH2 0.000 -0.725 -1.133 -7.078
SCV HC31 H H 0.000 0.095 -0.419 -6.968
SCV HC32 H H 0.000 -1.678 -0.606 -6.995
SCV C2 C CH1 0.000 -0.632 -1.813 -8.453
SCV HC2 H H 0.000 -0.652 -1.032 -9.225
SCV N1 N NH2 0.000 -1.760 -2.713 -8.683
SCV HN12 H H 0.000 -2.611 -2.365 -9.106
SCV HN11 H H 0.000 -1.695 -3.688 -8.420
SCV C1 C C 0.000 0.649 -2.607 -8.612
SCV O1 O OC -0.500 0.737 -3.836 -8.827
SCV O2 O OC -0.500 1.644 -1.856 -8.514
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
SCV O8 n/a C9 START
SCV C9 O8 C7 .
SCV S C9 HS1 .
SCV HS1 S . .
SCV C7 C9 N2 .
SCV HC7 C7 . .
SCV C8 C7 O5 .
SCV O4 C8 . .
SCV O5 C8 C10 .
SCV C10 O5 C12 .
SCV HC01 C10 . .
SCV C11 C10 O6 .
SCV O7 C11 . .
SCV O6 C11 . .
SCV C12 C10 C13 .
SCV HC21 C12 . .
SCV C14 C12 H141 .
SCV H143 C14 . .
SCV H142 C14 . .
SCV H141 C14 . .
SCV C13 C12 H131 .
SCV H133 C13 . .
SCV H132 C13 . .
SCV H131 C13 . .
SCV N2 C7 C6 .
SCV HN2 N2 . .
SCV C6 N2 C5 .
SCV O3 C6 . .
SCV C5 C6 C4 .
SCV HC51 C5 . .
SCV HC52 C5 . .
SCV C4 C5 C3 .
SCV HC41 C4 . .
SCV HC42 C4 . .
SCV C3 C4 C2 .
SCV HC31 C3 . .
SCV HC32 C3 . .
SCV C2 C3 C1 .
SCV HC2 C2 . .
SCV N1 C2 HN11 .
SCV HN12 N1 . .
SCV HN11 N1 . .
SCV C1 C2 O2 .
SCV O1 C1 . .
SCV O2 C1 . END
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
SCV C1 C2 single 1.500 0.020
SCV O1 C1 deloc 1.250 0.020
SCV O2 C1 deloc 1.250 0.020
SCV C2 C3 single 1.524 0.020
SCV N1 C2 single 1.450 0.020
SCV HC2 C2 single 1.099 0.020
SCV C3 C4 single 1.524 0.020
SCV HC31 C3 single 1.092 0.020
SCV HC32 C3 single 1.092 0.020
SCV C4 C5 single 1.524 0.020
SCV HC41 C4 single 1.092 0.020
SCV HC42 C4 single 1.092 0.020
SCV N2 C7 single 1.450 0.020
SCV C8 C7 single 1.500 0.020
SCV C7 C9 single 1.500 0.020
SCV HC7 C7 single 1.099 0.020
SCV C12 C10 single 1.524 0.020
SCV C10 O5 single 1.426 0.020
SCV C11 C10 single 1.500 0.020
SCV HC01 C10 single 1.099 0.020
SCV C13 C12 single 1.524 0.020
SCV C14 C12 single 1.524 0.020
SCV HC21 C12 single 1.099 0.020
SCV H131 C13 single 1.059 0.020
SCV H132 C13 single 1.059 0.020
SCV H133 C13 single 1.059 0.020
SCV C5 C6 single 1.510 0.020
SCV HC51 C5 single 1.092 0.020
SCV HC52 C5 single 1.092 0.020
SCV HN11 N1 single 1.010 0.020
SCV HN12 N1 single 1.010 0.020
SCV O5 C8 deloc 1.454 0.020
SCV O6 C11 deloc 1.250 0.020
SCV O7 C11 deloc 1.250 0.020
SCV H141 C14 single 1.059 0.020
SCV H142 C14 single 1.059 0.020
SCV H143 C14 single 1.059 0.020
SCV O3 C6 double 1.220 0.020
SCV C6 N2 single 1.330 0.020
SCV HN2 N2 single 1.010 0.020
SCV O4 C8 deloc 1.220 0.020
SCV C9 O8 double 1.220 0.020
SCV S C9 single 1.690 0.020
SCV HS1 S single 1.330 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
SCV O8 C9 S 120.000 3.000
SCV O8 C9 C7 120.500 3.000
SCV S C9 C7 120.000 3.000
SCV C9 S HS1 109.500 3.000
SCV C9 C7 HC7 108.810 3.000
SCV C9 C7 C8 111.000 3.000
SCV C9 C7 N2 111.600 3.000
SCV HC7 C7 C8 108.810 3.000
SCV HC7 C7 N2 108.550 3.000
SCV C8 C7 N2 111.600 3.000
SCV C7 C8 O4 120.500 3.000
SCV C7 C8 O5 120.000 3.000
SCV O4 C8 O5 119.000 3.000
SCV C8 O5 C10 111.800 3.000
SCV O5 C10 HC01 109.470 3.000
SCV O5 C10 C11 109.470 3.000
SCV O5 C10 C12 109.470 3.000
SCV HC01 C10 C11 108.810 3.000
SCV HC01 C10 C12 108.340 3.000
SCV C11 C10 C12 109.470 3.000
SCV C10 C11 O7 118.500 3.000
SCV C10 C11 O6 118.500 3.000
SCV O7 C11 O6 123.000 3.000
SCV C10 C12 HC21 108.340 3.000
SCV C10 C12 C14 111.000 3.000
SCV C10 C12 C13 111.000 3.000
SCV HC21 C12 C14 108.340 3.000
SCV HC21 C12 C13 108.340 3.000
SCV C14 C12 C13 111.000 3.000
SCV C12 C14 H143 109.470 3.000
SCV C12 C14 H142 109.470 3.000
SCV C12 C14 H141 109.470 3.000
SCV H143 C14 H142 109.470 3.000
SCV H143 C14 H141 109.470 3.000
SCV H142 C14 H141 109.470 3.000
SCV C12 C13 H133 109.470 3.000
SCV C12 C13 H132 109.470 3.000
SCV C12 C13 H131 109.470 3.000
SCV H133 C13 H132 109.470 3.000
SCV H133 C13 H131 109.470 3.000
SCV H132 C13 H131 109.470 3.000
SCV C7 N2 HN2 118.500 3.000
SCV C7 N2 C6 121.500 3.000
SCV HN2 N2 C6 120.000 3.000
SCV N2 C6 O3 123.000 3.000
SCV N2 C6 C5 116.500 3.000
SCV O3 C6 C5 120.500 3.000
SCV C6 C5 HC51 109.470 3.000
SCV C6 C5 HC52 109.470 3.000
SCV C6 C5 C4 109.470 3.000
SCV HC51 C5 HC52 107.900 3.000
SCV HC51 C5 C4 109.470 3.000
SCV HC52 C5 C4 109.470 3.000
SCV C5 C4 HC41 109.470 3.000
SCV C5 C4 HC42 109.470 3.000
SCV C5 C4 C3 111.000 3.000
SCV HC41 C4 HC42 107.900 3.000
SCV HC41 C4 C3 109.470 3.000
SCV HC42 C4 C3 109.470 3.000
SCV C4 C3 HC31 109.470 3.000
SCV C4 C3 HC32 109.470 3.000
SCV C4 C3 C2 111.000 3.000
SCV HC31 C3 HC32 107.900 3.000
SCV HC31 C3 C2 109.470 3.000
SCV HC32 C3 C2 109.470 3.000
SCV C3 C2 HC2 108.340 3.000
SCV C3 C2 N1 109.470 3.000
SCV C3 C2 C1 109.470 3.000
SCV HC2 C2 N1 109.470 3.000
SCV HC2 C2 C1 108.810 3.000
SCV N1 C2 C1 109.470 3.000
SCV C2 N1 HN12 120.000 3.000
SCV C2 N1 HN11 120.000 3.000
SCV HN12 N1 HN11 120.000 3.000
SCV C2 C1 O1 118.500 3.000
SCV C2 C1 O2 118.500 3.000
SCV O1 C1 O2 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
SCV var_1 O8 C9 S HS1 -0.771 20.000 1
SCV var_2 O8 C9 C7 N2 35.110 20.000 3
SCV var_3 C9 C7 C8 O5 118.669 20.000 3
SCV var_4 C7 C8 O5 C10 177.438 20.000 1
SCV var_5 C8 O5 C10 C12 178.395 20.000 1
SCV var_6 O5 C10 C11 O6 -141.399 20.000 3
SCV var_7 O5 C10 C12 C13 65.263 20.000 3
SCV var_8 C10 C12 C14 H141 56.164 20.000 3
SCV var_9 C10 C12 C13 H131 60.927 20.000 3
SCV var_10 C9 C7 N2 C6 148.941 20.000 3
SCV CONST_1 C7 N2 C6 C5 180.000 0.000 0
SCV var_11 N2 C6 C5 C4 -179.959 20.000 3
SCV var_12 C6 C5 C4 C3 -178.150 20.000 3
SCV var_13 C5 C4 C3 C2 177.822 20.000 3
SCV var_14 C4 C3 C2 C1 -57.826 20.000 3
SCV var_15 C3 C2 N1 HN11 -90.951 20.000 1
SCV var_16 C3 C2 C1 O2 -61.055 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
SCV chir_01 C2 C1 C3 N1 positiv
SCV chir_02 C7 N2 C8 C9 positiv
SCV chir_03 C10 C12 O5 C11 negativ
SCV chir_04 C12 C10 C13 C14 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
SCV plan-1 C1 0.020
SCV plan-1 C2 0.020
SCV plan-1 O1 0.020
SCV plan-1 O2 0.020
SCV plan-2 N1 0.020
SCV plan-2 C2 0.020
SCV plan-2 HN11 0.020
SCV plan-2 HN12 0.020
SCV plan-3 C11 0.020
SCV plan-3 C10 0.020
SCV plan-3 O6 0.020
SCV plan-3 O7 0.020
SCV plan-4 C6 0.020
SCV plan-4 C5 0.020
SCV plan-4 O3 0.020
SCV plan-4 N2 0.020
SCV plan-4 HN2 0.020
SCV plan-5 N2 0.020
SCV plan-5 C7 0.020
SCV plan-5 C6 0.020
SCV plan-5 HN2 0.020
SCV plan-6 C8 0.020
SCV plan-6 C7 0.020
SCV plan-6 O5 0.020
SCV plan-6 O4 0.020
SCV plan-7 C9 0.020
SCV plan-7 C7 0.020
SCV plan-7 O8 0.020
SCV plan-7 S 0.020
# ------------------------------------------------------
|
