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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
C3M C3M 'N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENY' non-polymer 48 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C3M
#
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
C3M O16 O OS 0.000 0.000 0.000 0.000
C3M S14 S ST 0.000 -1.259 -0.335 0.569
C3M O15 O OS 0.000 -1.599 -0.210 1.943
C3M C17 C CR6 0.000 -1.538 -2.024 0.156
C3M C26 C CR16 0.000 -2.389 -2.768 0.914
C3M H26 H H 0.000 -2.889 -2.324 1.766
C3M C25 C CR66 0.000 -2.619 -4.115 0.584
C3M C24 C CR16 0.000 -3.495 -4.911 1.340
C3M H24 H H 0.000 -4.014 -4.492 2.193
C3M C23 C CR16 0.000 -3.688 -6.214 0.995
C3M H23 H H 0.000 -4.364 -6.826 1.579
C3M C22 C CR16 0.000 -3.028 -6.771 -0.100
C3M H22 H H 0.000 -3.199 -7.810 -0.353
C3M C21 C CR16 0.000 -2.172 -6.029 -0.855
C3M H21 H H 0.000 -1.667 -6.475 -1.702
C3M C20 C CR66 0.000 -1.948 -4.681 -0.529
C3M C19 C CR16 0.000 -1.071 -3.884 -1.284
C3M H19 H H 0.000 -0.552 -4.303 -2.137
C3M C18 C CR16 0.000 -0.878 -2.581 -0.938
C3M H18 H H 0.000 -0.202 -1.969 -1.521
C3M N13 N NH1 0.000 -2.377 0.568 -0.254
C3M H13 H H 0.000 -2.076 1.218 -0.967
C3M C12 C CH2 0.000 -3.803 0.423 0.051
C3M H121 H H 0.000 -3.943 0.412 1.134
C3M H122 H H 0.000 -4.172 -0.513 -0.372
C3M C10 C CH1 0.000 -4.576 1.598 -0.553
C3M H10 H H 0.000 -4.145 2.543 -0.194
C3M O11 O OH1 0.000 -4.487 1.544 -1.978
C3M H11 H H 0.000 -4.866 0.712 -2.292
C3M C2 C CH1 0.000 -6.043 1.514 -0.129
C3M H2 H H 0.000 -6.475 0.569 -0.487
C3M N1 N NH2 0.000 -6.134 1.570 1.337
C3M H1N2 H H 0.000 -6.550 0.803 1.854
C3M H1N1 H H 0.000 -5.783 2.376 1.841
C3M C3 C CH2 0.000 -6.816 2.689 -0.732
C3M H3C1 H H 0.000 -6.674 2.699 -1.815
C3M H3C2 H H 0.000 -6.445 3.624 -0.308
C3M C4 C CR6 0.000 -8.282 2.540 -0.418
C3M C9 C CR16 0.000 -9.109 1.855 -1.289
C3M H9 H H 0.000 -8.705 1.429 -2.198
C3M C8 C CR16 0.000 -10.454 1.716 -0.998
C3M H8 H H 0.000 -11.101 1.173 -1.676
C3M C7 C CR16 0.000 -10.973 2.268 0.158
C3M H7 H H 0.000 -12.026 2.160 0.384
C3M C6 C CR16 0.000 -10.146 2.957 1.026
C3M H6 H H 0.000 -10.553 3.391 1.931
C3M C5 C CR16 0.000 -8.801 3.094 0.738
C3M H5 H H 0.000 -8.153 3.634 1.417
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
C3M O16 n/a S14 START
C3M S14 O16 N13 .
C3M O15 S14 . .
C3M C17 S14 C26 .
C3M C26 C17 C25 .
C3M H26 C26 . .
C3M C25 C26 C20 .
C3M C24 C25 C23 .
C3M H24 C24 . .
C3M C23 C24 C22 .
C3M H23 C23 . .
C3M C22 C23 C21 .
C3M H22 C22 . .
C3M C21 C22 H21 .
C3M H21 C21 . .
C3M C20 C25 C19 .
C3M C19 C20 C18 .
C3M H19 C19 . .
C3M C18 C19 H18 .
C3M H18 C18 . .
C3M N13 S14 C12 .
C3M H13 N13 . .
C3M C12 N13 C10 .
C3M H121 C12 . .
C3M H122 C12 . .
C3M C10 C12 C2 .
C3M H10 C10 . .
C3M O11 C10 H11 .
C3M H11 O11 . .
C3M C2 C10 C3 .
C3M H2 C2 . .
C3M N1 C2 H1N1 .
C3M H1N2 N1 . .
C3M H1N1 N1 . .
C3M C3 C2 C4 .
C3M H3C1 C3 . .
C3M H3C2 C3 . .
C3M C4 C3 C9 .
C3M C9 C4 C8 .
C3M H9 C9 . .
C3M C8 C9 C7 .
C3M H8 C8 . .
C3M C7 C8 C6 .
C3M H7 C7 . .
C3M C6 C7 C5 .
C3M H6 C6 . .
C3M C5 C6 H5 .
C3M H5 C5 . END
C3M C4 C5 . ADD
C3M C17 C18 . ADD
C3M C20 C21 . 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
C3M N1 C2 single 1.450 0.020
C3M H1N1 N1 single 1.010 0.020
C3M H1N2 N1 single 1.010 0.020
C3M C3 C2 single 1.524 0.020
C3M C2 C10 single 1.524 0.020
C3M H2 C2 single 1.099 0.020
C3M C4 C3 single 1.511 0.020
C3M H3C1 C3 single 1.092 0.020
C3M H3C2 C3 single 1.092 0.020
C3M C4 C5 double 1.390 0.020
C3M C9 C4 single 1.390 0.020
C3M C5 C6 single 1.390 0.020
C3M H5 C5 single 1.083 0.020
C3M C6 C7 double 1.390 0.020
C3M H6 C6 single 1.083 0.020
C3M C7 C8 single 1.390 0.020
C3M H7 C7 single 1.083 0.020
C3M C8 C9 double 1.390 0.020
C3M H8 C8 single 1.083 0.020
C3M H9 C9 single 1.083 0.020
C3M O11 C10 single 1.432 0.020
C3M C10 C12 single 1.524 0.020
C3M H10 C10 single 1.099 0.020
C3M H11 O11 single 0.967 0.020
C3M C12 N13 single 1.450 0.020
C3M H121 C12 single 1.092 0.020
C3M H122 C12 single 1.092 0.020
C3M N13 S14 single 1.600 0.020
C3M H13 N13 single 1.010 0.020
C3M O15 S14 double 1.436 0.020
C3M S14 O16 double 1.436 0.020
C3M C17 S14 single 1.595 0.020
C3M C17 C18 double 1.390 0.020
C3M C26 C17 single 1.390 0.020
C3M C18 C19 single 1.390 0.020
C3M H18 C18 single 1.083 0.020
C3M C19 C20 double 1.390 0.020
C3M H19 C19 single 1.083 0.020
C3M C20 C21 single 1.390 0.020
C3M C20 C25 single 1.490 0.020
C3M C21 C22 double 1.390 0.020
C3M H21 C21 single 1.083 0.020
C3M C22 C23 single 1.390 0.020
C3M H22 C22 single 1.083 0.020
C3M C23 C24 double 1.390 0.020
C3M H23 C23 single 1.083 0.020
C3M C24 C25 single 1.390 0.020
C3M H24 C24 single 1.083 0.020
C3M C25 C26 double 1.390 0.020
C3M H26 C26 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
C3M O16 S14 O15 109.500 3.000
C3M O16 S14 C17 109.500 3.000
C3M O16 S14 N13 109.500 3.000
C3M O15 S14 C17 109.500 3.000
C3M O15 S14 N13 109.500 3.000
C3M C17 S14 N13 109.500 3.000
C3M S14 C17 C26 120.000 3.000
C3M S14 C17 C18 120.000 3.000
C3M C26 C17 C18 120.000 3.000
C3M C17 C26 H26 120.000 3.000
C3M C17 C26 C25 120.000 3.000
C3M H26 C26 C25 120.000 3.000
C3M C26 C25 C24 120.000 3.000
C3M C26 C25 C20 120.000 3.000
C3M C24 C25 C20 120.000 3.000
C3M C25 C24 H24 120.000 3.000
C3M C25 C24 C23 120.000 3.000
C3M H24 C24 C23 120.000 3.000
C3M C24 C23 H23 120.000 3.000
C3M C24 C23 C22 120.000 3.000
C3M H23 C23 C22 120.000 3.000
C3M C23 C22 H22 120.000 3.000
C3M C23 C22 C21 120.000 3.000
C3M H22 C22 C21 120.000 3.000
C3M C22 C21 H21 120.000 3.000
C3M C22 C21 C20 120.000 3.000
C3M H21 C21 C20 120.000 3.000
C3M C25 C20 C19 120.000 3.000
C3M C25 C20 C21 120.000 3.000
C3M C19 C20 C21 120.000 3.000
C3M C20 C19 H19 120.000 3.000
C3M C20 C19 C18 120.000 3.000
C3M H19 C19 C18 120.000 3.000
C3M C19 C18 H18 120.000 3.000
C3M C19 C18 C17 120.000 3.000
C3M H18 C18 C17 120.000 3.000
C3M S14 N13 H13 120.000 3.000
C3M S14 N13 C12 120.000 3.000
C3M H13 N13 C12 118.500 3.000
C3M N13 C12 H121 109.470 3.000
C3M N13 C12 H122 109.470 3.000
C3M N13 C12 C10 110.000 3.000
C3M H121 C12 H122 107.900 3.000
C3M H121 C12 C10 109.470 3.000
C3M H122 C12 C10 109.470 3.000
C3M C12 C10 H10 108.340 3.000
C3M C12 C10 O11 109.470 3.000
C3M C12 C10 C2 111.000 3.000
C3M H10 C10 O11 109.470 3.000
C3M H10 C10 C2 108.340 3.000
C3M O11 C10 C2 109.470 3.000
C3M C10 O11 H11 109.470 3.000
C3M C10 C2 H2 108.340 3.000
C3M C10 C2 N1 109.470 3.000
C3M C10 C2 C3 111.000 3.000
C3M H2 C2 N1 109.470 3.000
C3M H2 C2 C3 108.340 3.000
C3M N1 C2 C3 109.470 3.000
C3M C2 N1 H1N2 120.000 3.000
C3M C2 N1 H1N1 120.000 3.000
C3M H1N2 N1 H1N1 120.000 3.000
C3M C2 C3 H3C1 109.470 3.000
C3M C2 C3 H3C2 109.470 3.000
C3M C2 C3 C4 109.470 3.000
C3M H3C1 C3 H3C2 107.900 3.000
C3M H3C1 C3 C4 109.470 3.000
C3M H3C2 C3 C4 109.470 3.000
C3M C3 C4 C9 120.000 3.000
C3M C3 C4 C5 120.000 3.000
C3M C9 C4 C5 120.000 3.000
C3M C4 C9 H9 120.000 3.000
C3M C4 C9 C8 120.000 3.000
C3M H9 C9 C8 120.000 3.000
C3M C9 C8 H8 120.000 3.000
C3M C9 C8 C7 120.000 3.000
C3M H8 C8 C7 120.000 3.000
C3M C8 C7 H7 120.000 3.000
C3M C8 C7 C6 120.000 3.000
C3M H7 C7 C6 120.000 3.000
C3M C7 C6 H6 120.000 3.000
C3M C7 C6 C5 120.000 3.000
C3M H6 C6 C5 120.000 3.000
C3M C6 C5 H5 120.000 3.000
C3M C6 C5 C4 120.000 3.000
C3M H5 C5 C4 120.000 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
C3M var_1 O16 S14 C17 C26 157.163 20.000 1
C3M CONST_1 S14 C17 C18 C19 180.000 0.000 0
C3M CONST_2 S14 C17 C26 C25 180.000 0.000 0
C3M CONST_3 C17 C26 C25 C20 0.000 0.000 0
C3M CONST_4 C26 C25 C24 C23 180.000 0.000 0
C3M CONST_5 C25 C24 C23 C22 0.000 0.000 0
C3M CONST_6 C24 C23 C22 C21 0.000 0.000 0
C3M CONST_7 C23 C22 C21 C20 0.000 0.000 0
C3M CONST_8 C26 C25 C20 C19 0.000 0.000 0
C3M CONST_9 C25 C20 C21 C22 0.000 0.000 0
C3M CONST_10 C25 C20 C19 C18 0.000 0.000 0
C3M CONST_11 C20 C19 C18 C17 0.000 0.000 0
C3M var_2 O16 S14 N13 C12 177.604 20.000 1
C3M var_3 S14 N13 C12 C10 165.005 20.000 3
C3M var_4 N13 C12 C10 C2 -175.001 20.000 3
C3M var_5 C12 C10 O11 H11 60.001 20.000 1
C3M var_6 C12 C10 C2 C3 179.968 20.000 3
C3M var_7 C10 C2 N1 H1N1 59.972 20.000 1
C3M var_8 C10 C2 C3 C4 175.008 20.000 3
C3M var_9 C2 C3 C4 C9 -90.248 20.000 2
C3M CONST_12 C3 C4 C5 C6 180.000 0.000 0
C3M CONST_13 C3 C4 C9 C8 180.000 0.000 0
C3M CONST_14 C4 C9 C8 C7 0.000 0.000 0
C3M CONST_15 C9 C8 C7 C6 0.000 0.000 0
C3M CONST_16 C8 C7 C6 C5 0.000 0.000 0
C3M CONST_17 C7 C6 C5 C4 0.000 0.000 0
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
C3M chir_01 C2 N1 C3 C10 negativ
C3M chir_02 C10 C2 O11 C12 positiv
C3M chir_03 S14 N13 O15 O16 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
C3M plan-1 N1 0.020
C3M plan-1 C2 0.020
C3M plan-1 H1N1 0.020
C3M plan-1 H1N2 0.020
C3M plan-2 C4 0.020
C3M plan-2 C3 0.020
C3M plan-2 C5 0.020
C3M plan-2 C9 0.020
C3M plan-2 C6 0.020
C3M plan-2 C7 0.020
C3M plan-2 C8 0.020
C3M plan-2 H5 0.020
C3M plan-2 H6 0.020
C3M plan-2 H7 0.020
C3M plan-2 H8 0.020
C3M plan-2 H9 0.020
C3M plan-3 N13 0.020
C3M plan-3 C12 0.020
C3M plan-3 S14 0.020
C3M plan-3 H13 0.020
C3M plan-4 C17 0.020
C3M plan-4 S14 0.020
C3M plan-4 C18 0.020
C3M plan-4 C26 0.020
C3M plan-4 C19 0.020
C3M plan-4 H18 0.020
C3M plan-4 C20 0.020
C3M plan-4 H19 0.020
C3M plan-4 C21 0.020
C3M plan-4 C25 0.020
C3M plan-4 C22 0.020
C3M plan-4 C23 0.020
C3M plan-4 C24 0.020
C3M plan-4 H21 0.020
C3M plan-4 H22 0.020
C3M plan-4 H23 0.020
C3M plan-4 H24 0.020
C3M plan-4 H26 0.020
# ------------------------------------------------------
|
