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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
SCM SCM 'SPECTINOMYCIN ' non-polymer 47 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCM
#
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
SCM O4 O O 0.000 0.000 0.000 0.000
SCM C4 C C 0.000 -0.993 0.518 -0.450
SCM C3 C CH2 0.000 -0.973 1.276 -1.791
SCM H31 H H 0.000 -1.460 0.677 -2.563
SCM H32 H H 0.000 0.057 1.481 -2.086
SCM C2 C CH1 0.000 -1.730 2.598 -1.614
SCM H2 H H 0.000 -1.191 3.233 -0.897
SCM C2M C CH3 0.000 -1.818 3.316 -2.962
SCM H2M3 H H 0.000 -0.841 3.507 -3.325
SCM H2M2 H H 0.000 -2.338 2.706 -3.654
SCM H2M1 H H 0.000 -2.335 4.232 -2.842
SCM C5 C CT 0.000 -2.339 0.485 0.256
SCM O5 O OH1 0.000 -2.178 0.045 1.607
SCM HO5 H H 0.000 -1.789 -0.840 1.613
SCM O1B O O2 0.000 -3.197 -0.407 -0.456
SCM C7 C CH1 0.000 -4.473 -0.380 0.187
SCM H7 H H 0.000 -4.362 -0.686 1.237
SCM C12 C CH1 0.000 -5.053 1.034 0.126
SCM H12 H H 0.000 -5.122 1.365 -0.920
SCM O2B O O2 0.000 -4.207 1.908 0.853
SCM C6 C CH1 0.000 -2.931 1.898 0.223
SCM H6 H H 0.000 -2.260 2.578 0.767
SCM O1 O O2 0.000 -3.045 2.341 -1.125
SCM C11 C CH1 0.000 -6.436 1.059 0.771
SCM H11 H H 0.000 -6.349 0.749 1.821
SCM O11 O OH1 0.000 -6.962 2.386 0.717
SCM HO1 H H 0.000 -7.790 2.425 1.216
SCM C10 C CH1 0.000 -7.365 0.089 0.039
SCM H10 H H 0.000 -7.449 0.386 -1.016
SCM N10 N NH1 0.000 -8.695 0.117 0.664
SCM HN1 H H 0.000 -8.912 0.406 1.607
SCM C1M C CH3 0.000 -9.647 -0.355 -0.350
SCM H1M3 H H 0.000 -9.351 -1.312 -0.699
SCM H1M2 H H 0.000 -10.617 -0.423 0.075
SCM H1M1 H H 0.000 -9.668 0.323 -1.164
SCM C9 C CH1 0.000 -6.789 -1.327 0.128
SCM H9 H H 0.000 -7.458 -2.028 -0.391
SCM O9 O OH1 0.000 -6.669 -1.707 1.500
SCM HO9 H H 0.000 -7.541 -1.688 1.917
SCM C8 C CH1 0.000 -5.410 -1.352 -0.534
SCM H8 H H 0.000 -5.505 -1.055 -1.588
SCM N8 N NH1 0.000 -4.857 -2.711 -0.456
SCM HN8 H H 0.000 -4.229 -3.067 0.251
SCM C8M C CH3 0.000 -5.394 -3.452 -1.604
SCM H8M3 H H 0.000 -5.099 -2.977 -2.506
SCM H8M2 H H 0.000 -5.021 -4.445 -1.595
SCM H8M1 H H 0.000 -6.453 -3.475 -1.551
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
SCM O4 n/a C4 START
SCM C4 O4 C5 .
SCM C3 C4 C2 .
SCM H31 C3 . .
SCM H32 C3 . .
SCM C2 C3 C2M .
SCM H2 C2 . .
SCM C2M C2 H2M1 .
SCM H2M3 C2M . .
SCM H2M2 C2M . .
SCM H2M1 C2M . .
SCM C5 C4 O1B .
SCM O5 C5 HO5 .
SCM HO5 O5 . .
SCM O1B C5 C7 .
SCM C7 O1B C12 .
SCM H7 C7 . .
SCM C12 C7 C11 .
SCM H12 C12 . .
SCM O2B C12 C6 .
SCM C6 O2B O1 .
SCM H6 C6 . .
SCM O1 C6 . .
SCM C11 C12 C10 .
SCM H11 C11 . .
SCM O11 C11 HO1 .
SCM HO1 O11 . .
SCM C10 C11 C9 .
SCM H10 C10 . .
SCM N10 C10 C1M .
SCM HN1 N10 . .
SCM C1M N10 H1M1 .
SCM H1M3 C1M . .
SCM H1M2 C1M . .
SCM H1M1 C1M . .
SCM C9 C10 C8 .
SCM H9 C9 . .
SCM O9 C9 HO9 .
SCM HO9 O9 . .
SCM C8 C9 N8 .
SCM H8 C8 . .
SCM N8 C8 C8M .
SCM HN8 N8 . .
SCM C8M N8 H8M1 .
SCM H8M3 C8M . .
SCM H8M2 C8M . .
SCM H8M1 C8M . END
SCM O1 C2 . ADD
SCM C5 C6 . ADD
SCM C7 C8 . 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
SCM O1 C2 single 1.426 0.020
SCM O1 C6 single 1.426 0.020
SCM C2M C2 single 1.524 0.020
SCM C2 C3 single 1.524 0.020
SCM H2 C2 single 1.099 0.020
SCM H2M1 C2M single 1.059 0.020
SCM H2M2 C2M single 1.059 0.020
SCM H2M3 C2M single 1.059 0.020
SCM C3 C4 single 1.510 0.020
SCM H31 C3 single 1.092 0.020
SCM H32 C3 single 1.092 0.020
SCM C4 O4 double 1.220 0.020
SCM C5 C4 single 1.507 0.020
SCM O5 C5 single 1.432 0.020
SCM C5 C6 single 1.524 0.020
SCM O1B C5 single 1.426 0.020
SCM HO5 O5 single 0.967 0.020
SCM C6 O2B single 1.426 0.020
SCM H6 C6 single 1.099 0.020
SCM C7 O1B single 1.426 0.020
SCM O2B C12 single 1.426 0.020
SCM C7 C8 single 1.524 0.020
SCM C12 C7 single 1.524 0.020
SCM H7 C7 single 1.099 0.020
SCM N8 C8 single 1.450 0.020
SCM C8 C9 single 1.524 0.020
SCM H8 C8 single 1.099 0.020
SCM C8M N8 single 1.450 0.020
SCM HN8 N8 single 1.010 0.020
SCM H8M1 C8M single 1.059 0.020
SCM H8M2 C8M single 1.059 0.020
SCM H8M3 C8M single 1.059 0.020
SCM O9 C9 single 1.432 0.020
SCM C9 C10 single 1.524 0.020
SCM H9 C9 single 1.099 0.020
SCM HO9 O9 single 0.967 0.020
SCM N10 C10 single 1.450 0.020
SCM C10 C11 single 1.524 0.020
SCM H10 C10 single 1.099 0.020
SCM C1M N10 single 1.450 0.020
SCM HN1 N10 single 1.010 0.020
SCM H1M1 C1M single 1.059 0.020
SCM H1M2 C1M single 1.059 0.020
SCM H1M3 C1M single 1.059 0.020
SCM O11 C11 single 1.432 0.020
SCM C11 C12 single 1.524 0.020
SCM H11 C11 single 1.099 0.020
SCM HO1 O11 single 0.967 0.020
SCM H12 C12 single 1.099 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
SCM O4 C4 C3 120.500 3.000
SCM O4 C4 C5 120.500 3.000
SCM C3 C4 C5 120.000 3.000
SCM C4 C3 H31 109.470 3.000
SCM C4 C3 H32 109.470 3.000
SCM C4 C3 C2 109.470 3.000
SCM H31 C3 H32 107.900 3.000
SCM H31 C3 C2 109.470 3.000
SCM H32 C3 C2 109.470 3.000
SCM C3 C2 H2 108.340 3.000
SCM C3 C2 C2M 111.000 3.000
SCM C3 C2 O1 109.470 3.000
SCM H2 C2 C2M 108.340 3.000
SCM H2 C2 O1 109.470 3.000
SCM C2M C2 O1 109.470 3.000
SCM C2 C2M H2M3 109.470 3.000
SCM C2 C2M H2M2 109.470 3.000
SCM C2 C2M H2M1 109.470 3.000
SCM H2M3 C2M H2M2 109.470 3.000
SCM H2M3 C2M H2M1 109.470 3.000
SCM H2M2 C2M H2M1 109.470 3.000
SCM C4 C5 O5 109.470 3.000
SCM C4 C5 O1B 109.470 3.000
SCM C4 C5 C6 109.470 3.000
SCM O5 C5 O1B 109.470 3.000
SCM O5 C5 C6 109.470 3.000
SCM O1B C5 C6 109.470 3.000
SCM C5 O5 HO5 109.470 3.000
SCM C5 O1B C7 111.800 3.000
SCM O1B C7 H7 109.470 3.000
SCM O1B C7 C12 109.470 3.000
SCM O1B C7 C8 109.470 3.000
SCM H7 C7 C12 108.340 3.000
SCM H7 C7 C8 108.340 3.000
SCM C12 C7 C8 111.000 3.000
SCM C7 C12 H12 108.340 3.000
SCM C7 C12 O2B 109.470 3.000
SCM C7 C12 C11 111.000 3.000
SCM H12 C12 O2B 109.470 3.000
SCM H12 C12 C11 108.340 3.000
SCM O2B C12 C11 109.470 3.000
SCM C12 O2B C6 111.800 3.000
SCM O2B C6 H6 109.470 3.000
SCM O2B C6 O1 109.470 3.000
SCM O2B C6 C5 109.470 3.000
SCM H6 C6 O1 109.470 3.000
SCM H6 C6 C5 108.340 3.000
SCM O1 C6 C5 109.470 3.000
SCM C6 O1 C2 111.800 3.000
SCM C12 C11 H11 108.340 3.000
SCM C12 C11 O11 109.470 3.000
SCM C12 C11 C10 111.000 3.000
SCM H11 C11 O11 109.470 3.000
SCM H11 C11 C10 108.340 3.000
SCM O11 C11 C10 109.470 3.000
SCM C11 O11 HO1 109.470 3.000
SCM C11 C10 H10 108.340 3.000
SCM C11 C10 N10 110.000 3.000
SCM C11 C10 C9 111.000 3.000
SCM H10 C10 N10 108.550 3.000
SCM H10 C10 C9 108.340 3.000
SCM N10 C10 C9 110.000 3.000
SCM C10 N10 HN1 118.500 3.000
SCM C10 N10 C1M 120.000 3.000
SCM HN1 N10 C1M 118.500 3.000
SCM N10 C1M H1M3 109.470 3.000
SCM N10 C1M H1M2 109.470 3.000
SCM N10 C1M H1M1 109.470 3.000
SCM H1M3 C1M H1M2 109.470 3.000
SCM H1M3 C1M H1M1 109.470 3.000
SCM H1M2 C1M H1M1 109.470 3.000
SCM C10 C9 H9 108.340 3.000
SCM C10 C9 O9 109.470 3.000
SCM C10 C9 C8 111.000 3.000
SCM H9 C9 O9 109.470 3.000
SCM H9 C9 C8 108.340 3.000
SCM O9 C9 C8 109.470 3.000
SCM C9 O9 HO9 109.470 3.000
SCM C9 C8 H8 108.340 3.000
SCM C9 C8 N8 110.000 3.000
SCM C9 C8 C7 111.000 3.000
SCM H8 C8 N8 108.550 3.000
SCM H8 C8 C7 108.340 3.000
SCM N8 C8 C7 110.000 3.000
SCM C8 N8 HN8 118.500 3.000
SCM C8 N8 C8M 120.000 3.000
SCM HN8 N8 C8M 118.500 3.000
SCM N8 C8M H8M3 109.470 3.000
SCM N8 C8M H8M2 109.470 3.000
SCM N8 C8M H8M1 109.470 3.000
SCM H8M3 C8M H8M2 109.470 3.000
SCM H8M3 C8M H8M1 109.470 3.000
SCM H8M2 C8M H8M1 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
SCM var_1 O4 C4 C3 C2 -120.000 20.000 3
SCM var_2 C4 C3 C2 C2M 180.000 20.000 3
SCM var_3 C3 C2 C2M H2M1 -179.696 20.000 3
SCM var_4 O4 C4 C5 O1B -120.000 20.000 1
SCM var_5 C4 C5 C6 O2B 180.000 20.000 1
SCM var_6 C4 C5 O5 HO5 -59.570 20.000 1
SCM var_7 C4 C5 O1B C7 180.000 20.000 1
SCM var_8 C5 O1B C7 C12 60.000 20.000 1
SCM var_9 O1B C7 C8 C9 180.000 20.000 3
SCM var_10 O1B C7 C12 C11 180.000 20.000 3
SCM var_11 C7 C12 O2B C6 60.000 20.000 1
SCM var_12 C12 O2B C6 O1 60.000 20.000 1
SCM var_13 O2B C6 O1 C2 180.000 20.000 1
SCM var_14 C6 O1 C2 C3 60.000 20.000 1
SCM var_15 C7 C12 C11 C10 -60.000 20.000 3
SCM var_16 C12 C11 O11 HO1 -173.397 20.000 1
SCM var_17 C12 C11 C10 C9 60.000 20.000 3
SCM var_18 C11 C10 N10 C1M 157.178 20.000 3
SCM var_19 C10 N10 C1M H1M1 -64.167 20.000 1
SCM var_20 C11 C10 C9 C8 -60.000 20.000 3
SCM var_21 C10 C9 O9 HO9 60.054 20.000 1
SCM var_22 C10 C9 C8 N8 180.000 20.000 3
SCM var_23 C9 C8 N8 C8M 85.006 20.000 3
SCM var_24 C8 N8 C8M H8M1 -60.046 20.000 1
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
SCM chir_01 C2 O1 C2M C3 positiv
SCM chir_02 C5 C4 O5 C6 negativ
SCM chir_03 C6 O1 C5 O2B positiv
SCM chir_04 C7 O1B C8 C12 positiv
SCM chir_05 C8 C7 N8 C9 negativ
SCM chir_06 C9 C8 O9 C10 negativ
SCM chir_07 C10 C9 N10 C11 negativ
SCM chir_08 C11 C10 O11 C12 positiv
SCM chir_09 C12 O2B C7 C11 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
SCM plan-1 C4 0.020
SCM plan-1 C3 0.020
SCM plan-1 O4 0.020
SCM plan-1 C5 0.020
SCM plan-2 N8 0.020
SCM plan-2 C8 0.020
SCM plan-2 C8M 0.020
SCM plan-2 HN8 0.020
SCM plan-3 N10 0.020
SCM plan-3 C10 0.020
SCM plan-3 C1M 0.020
SCM plan-3 HN1 0.020
# ------------------------------------------------------
|
