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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
OCV OCV 'N6-[(1R)-2-{[(1R)-1-CARBOXY-2-METHYL' non-polymer 46 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OCV
#
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
OCV O43 O OC -0.500 0.000 0.000 0.000
OCV C31 C C 0.000 -1.110 -0.271 -0.508
OCV O42 O OC -0.500 -1.762 -1.257 -0.097
OCV C30 C CH1 0.000 -1.662 0.588 -1.615
OCV HC03 H H 0.000 -1.748 1.620 -1.248
OCV C32 C CH1 0.000 -0.698 0.571 -2.802
OCV HC23 H H 0.000 0.278 0.964 -2.487
OCV C37 C CH3 0.000 -1.259 1.444 -3.927
OCV H373 H H 0.000 -1.373 2.438 -3.580
OCV H372 H H 0.000 -0.592 1.433 -4.750
OCV H371 H H 0.000 -2.201 1.067 -4.232
OCV C33 C CH3 0.000 -0.533 -0.864 -3.305
OCV H333 H H 0.000 -0.144 -1.469 -2.527
OCV H332 H H 0.000 -1.474 -1.243 -3.609
OCV H331 H H 0.000 0.134 -0.876 -4.128
OCV O29 O O2 -0.500 -3.029 0.100 -1.992
OCV C13 C C 0.000 -4.075 0.506 -1.439
OCV O18 O O -0.500 -4.009 1.359 -0.526
OCV C12 C CH1 0.000 -5.414 -0.031 -1.871
OCV HC21 H H 0.000 -5.439 -1.119 -1.719
OCV C16 C CH2 0.000 -5.635 0.280 -3.352
OCV H161 H H 0.000 -4.845 -0.188 -3.944
OCV H162 H H 0.000 -5.609 1.362 -3.504
OCV S17 S SH1 0.000 -7.247 -0.366 -3.873
OCV HS17 H H 0.000 -7.158 0.037 -5.137
OCV N11 N NH1 0.000 -6.472 0.597 -1.076
OCV HN11 H H 0.000 -6.349 1.535 -0.722
OCV C10 C C 0.000 -7.611 -0.076 -0.817
OCV O15 O O 0.000 -7.758 -1.203 -1.242
OCV C7 C CH2 0.000 -8.700 0.569 -0.001
OCV HC71 H H 0.000 -9.037 1.479 -0.501
OCV HC72 H H 0.000 -8.310 0.822 0.988
OCV C4 C CH2 0.000 -9.873 -0.401 0.144
OCV HC41 H H 0.000 -9.533 -1.310 0.643
OCV HC42 H H 0.000 -10.260 -0.653 -0.846
OCV C3 C CH2 0.000 -10.978 0.255 0.973
OCV HC31 H H 0.000 -11.317 1.165 0.473
OCV HC32 H H 0.000 -10.589 0.508 1.961
OCV C2 C CH1 0.000 -12.152 -0.715 1.119
OCV HC2 H H 0.000 -11.810 -1.630 1.622
OCV N14 N NH2 0.000 -12.674 -1.055 -0.211
OCV H142 H H 0.000 -12.678 -2.017 -0.529
OCV H141 H H 0.000 -13.034 -0.329 -0.820
OCV C1 C C 0.000 -13.240 -0.070 1.936
OCV O19 O OC -0.500 -13.250 -0.200 3.180
OCV O20 O OC -0.500 -14.134 0.598 1.370
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
OCV O43 n/a C31 START
OCV C31 O43 C30 .
OCV O42 C31 . .
OCV C30 C31 O29 .
OCV HC03 C30 . .
OCV C32 C30 C33 .
OCV HC23 C32 . .
OCV C37 C32 H371 .
OCV H373 C37 . .
OCV H372 C37 . .
OCV H371 C37 . .
OCV C33 C32 H331 .
OCV H333 C33 . .
OCV H332 C33 . .
OCV H331 C33 . .
OCV O29 C30 C13 .
OCV C13 O29 C12 .
OCV O18 C13 . .
OCV C12 C13 N11 .
OCV HC21 C12 . .
OCV C16 C12 S17 .
OCV H161 C16 . .
OCV H162 C16 . .
OCV S17 C16 HS17 .
OCV HS17 S17 . .
OCV N11 C12 C10 .
OCV HN11 N11 . .
OCV C10 N11 C7 .
OCV O15 C10 . .
OCV C7 C10 C4 .
OCV HC71 C7 . .
OCV HC72 C7 . .
OCV C4 C7 C3 .
OCV HC41 C4 . .
OCV HC42 C4 . .
OCV C3 C4 C2 .
OCV HC31 C3 . .
OCV HC32 C3 . .
OCV C2 C3 C1 .
OCV HC2 C2 . .
OCV N14 C2 H141 .
OCV H142 N14 . .
OCV H141 N14 . .
OCV C1 C2 O20 .
OCV O19 C1 . .
OCV O20 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
OCV C1 C2 single 1.500 0.020
OCV O19 C1 deloc 1.250 0.020
OCV O20 C1 deloc 1.250 0.020
OCV C2 C3 single 1.524 0.020
OCV N14 C2 single 1.450 0.020
OCV HC2 C2 single 1.099 0.020
OCV C3 C4 single 1.524 0.020
OCV HC31 C3 single 1.092 0.020
OCV HC32 C3 single 1.092 0.020
OCV C4 C7 single 1.524 0.020
OCV HC41 C4 single 1.092 0.020
OCV HC42 C4 single 1.092 0.020
OCV C7 C10 single 1.510 0.020
OCV HC71 C7 single 1.092 0.020
OCV HC72 C7 single 1.092 0.020
OCV C10 N11 single 1.330 0.020
OCV O15 C10 double 1.220 0.020
OCV N11 C12 single 1.450 0.020
OCV HN11 N11 single 1.010 0.020
OCV C12 C13 single 1.500 0.020
OCV C16 C12 single 1.524 0.020
OCV HC21 C12 single 1.099 0.020
OCV O18 C13 deloc 1.220 0.020
OCV C13 O29 deloc 1.454 0.020
OCV H141 N14 single 1.010 0.020
OCV H142 N14 single 1.010 0.020
OCV S17 C16 single 1.810 0.020
OCV H161 C16 single 1.092 0.020
OCV H162 C16 single 1.092 0.020
OCV HS17 S17 single 1.330 0.020
OCV C30 C31 single 1.500 0.020
OCV C32 C30 single 1.524 0.020
OCV O29 C30 single 1.426 0.020
OCV HC03 C30 single 1.099 0.020
OCV O42 C31 deloc 1.250 0.020
OCV C31 O43 deloc 1.250 0.020
OCV C33 C32 single 1.524 0.020
OCV C37 C32 single 1.524 0.020
OCV HC23 C32 single 1.099 0.020
OCV H331 C33 single 1.059 0.020
OCV H332 C33 single 1.059 0.020
OCV H333 C33 single 1.059 0.020
OCV H371 C37 single 1.059 0.020
OCV H372 C37 single 1.059 0.020
OCV H373 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
OCV O43 C31 O42 123.000 3.000
OCV O43 C31 C30 118.500 3.000
OCV O42 C31 C30 118.500 3.000
OCV C31 C30 HC03 108.810 3.000
OCV C31 C30 C32 109.470 3.000
OCV C31 C30 O29 109.470 3.000
OCV HC03 C30 C32 108.340 3.000
OCV HC03 C30 O29 109.470 3.000
OCV C32 C30 O29 109.470 3.000
OCV C30 C32 HC23 108.340 3.000
OCV C30 C32 C37 111.000 3.000
OCV C30 C32 C33 111.000 3.000
OCV HC23 C32 C37 108.340 3.000
OCV HC23 C32 C33 108.340 3.000
OCV C37 C32 C33 111.000 3.000
OCV C32 C37 H373 109.470 3.000
OCV C32 C37 H372 109.470 3.000
OCV C32 C37 H371 109.470 3.000
OCV H373 C37 H372 109.470 3.000
OCV H373 C37 H371 109.470 3.000
OCV H372 C37 H371 109.470 3.000
OCV C32 C33 H333 109.470 3.000
OCV C32 C33 H332 109.470 3.000
OCV C32 C33 H331 109.470 3.000
OCV H333 C33 H332 109.470 3.000
OCV H333 C33 H331 109.470 3.000
OCV H332 C33 H331 109.470 3.000
OCV C30 O29 C13 111.800 3.000
OCV O29 C13 O18 119.000 3.000
OCV O29 C13 C12 120.000 3.000
OCV O18 C13 C12 120.500 3.000
OCV C13 C12 HC21 108.810 3.000
OCV C13 C12 C16 109.470 3.000
OCV C13 C12 N11 111.600 3.000
OCV HC21 C12 C16 108.340 3.000
OCV HC21 C12 N11 108.550 3.000
OCV C16 C12 N11 110.000 3.000
OCV C12 C16 H161 109.470 3.000
OCV C12 C16 H162 109.470 3.000
OCV C12 C16 S17 112.500 3.000
OCV H161 C16 H162 107.900 3.000
OCV H161 C16 S17 109.470 3.000
OCV H162 C16 S17 109.470 3.000
OCV C16 S17 HS17 96.000 3.000
OCV C12 N11 HN11 118.500 3.000
OCV C12 N11 C10 121.500 3.000
OCV HN11 N11 C10 120.000 3.000
OCV N11 C10 O15 123.000 3.000
OCV N11 C10 C7 116.500 3.000
OCV O15 C10 C7 120.500 3.000
OCV C10 C7 HC71 109.470 3.000
OCV C10 C7 HC72 109.470 3.000
OCV C10 C7 C4 109.470 3.000
OCV HC71 C7 HC72 107.900 3.000
OCV HC71 C7 C4 109.470 3.000
OCV HC72 C7 C4 109.470 3.000
OCV C7 C4 HC41 109.470 3.000
OCV C7 C4 HC42 109.470 3.000
OCV C7 C4 C3 111.000 3.000
OCV HC41 C4 HC42 107.900 3.000
OCV HC41 C4 C3 109.470 3.000
OCV HC42 C4 C3 109.470 3.000
OCV C4 C3 HC31 109.470 3.000
OCV C4 C3 HC32 109.470 3.000
OCV C4 C3 C2 111.000 3.000
OCV HC31 C3 HC32 107.900 3.000
OCV HC31 C3 C2 109.470 3.000
OCV HC32 C3 C2 109.470 3.000
OCV C3 C2 HC2 108.340 3.000
OCV C3 C2 N14 109.470 3.000
OCV C3 C2 C1 109.470 3.000
OCV HC2 C2 N14 109.470 3.000
OCV HC2 C2 C1 108.810 3.000
OCV N14 C2 C1 109.470 3.000
OCV C2 N14 H142 120.000 3.000
OCV C2 N14 H141 120.000 3.000
OCV H142 N14 H141 120.000 3.000
OCV C2 C1 O19 118.500 3.000
OCV C2 C1 O20 118.500 3.000
OCV 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
OCV var_1 O43 C31 C30 O29 -176.805 20.000 3
OCV var_2 C31 C30 C32 C33 59.980 20.000 3
OCV var_3 C30 C32 C37 H371 -59.981 20.000 3
OCV var_4 C30 C32 C33 H331 179.968 20.000 3
OCV var_5 C31 C30 O29 C13 88.931 20.000 1
OCV var_6 C30 O29 C13 C12 179.987 20.000 1
OCV var_7 O29 C13 C12 N11 179.958 20.000 3
OCV var_8 C13 C12 C16 S17 179.977 20.000 3
OCV var_9 C12 C16 S17 HS17 179.992 20.000 1
OCV var_10 C13 C12 N11 C10 -150.015 20.000 3
OCV CONST_1 C12 N11 C10 C7 180.000 0.000 0
OCV var_11 N11 C10 C7 C4 179.984 20.000 3
OCV var_12 C10 C7 C4 C3 179.990 20.000 3
OCV var_13 C7 C4 C3 C2 -179.964 20.000 3
OCV var_14 C4 C3 C2 C1 179.973 20.000 3
OCV var_15 C3 C2 N14 H141 -59.997 20.000 1
OCV var_16 C3 C2 C1 O20 89.976 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
OCV chir_01 C2 C1 C3 N14 positiv
OCV chir_02 C12 N11 C13 C16 positiv
OCV chir_03 C30 C31 C32 O29 negativ
OCV chir_04 C32 C30 C33 C37 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
OCV plan-1 C1 0.020
OCV plan-1 C2 0.020
OCV plan-1 O19 0.020
OCV plan-1 O20 0.020
OCV plan-2 C10 0.020
OCV plan-2 C7 0.020
OCV plan-2 N11 0.020
OCV plan-2 O15 0.020
OCV plan-2 HN11 0.020
OCV plan-3 N11 0.020
OCV plan-3 C10 0.020
OCV plan-3 C12 0.020
OCV plan-3 HN11 0.020
OCV plan-4 C13 0.020
OCV plan-4 C12 0.020
OCV plan-4 O18 0.020
OCV plan-4 O29 0.020
OCV plan-5 N14 0.020
OCV plan-5 C2 0.020
OCV plan-5 H141 0.020
OCV plan-5 H142 0.020
OCV plan-6 C31 0.020
OCV plan-6 C30 0.020
OCV plan-6 O42 0.020
OCV plan-6 O43 0.020
# ------------------------------------------------------
|
