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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
74M 74M '"METHYL N-({(2S,3S)-3-[(PROPYLAMINO)' non-polymer 59 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_74M
#
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
74M O2 O O 0.000 0.000 0.000 0.000
74M C10 C C 0.000 -1.164 -0.148 -0.306
74M N3 N NH1 0.000 -1.529 -1.183 -1.090
74M HN3 H H 0.000 -2.498 -1.307 -1.345
74M C11 C CH2 0.000 -0.518 -2.128 -1.571
74M H111 H H 0.000 -0.027 -2.601 -0.718
74M H112 H H 0.000 0.225 -1.594 -2.166
74M C12 C CH2 0.000 -1.190 -3.198 -2.433
74M H121 H H 0.000 -1.681 -2.723 -3.285
74M H122 H H 0.000 -1.933 -3.731 -1.837
74M C13 C CH3 0.000 -0.135 -4.185 -2.936
74M H133 H H 0.000 0.344 -4.647 -2.110
74M H132 H H 0.000 -0.598 -4.929 -3.533
74M H131 H H 0.000 0.588 -3.670 -3.516
74M C2 C CH1 0.000 -2.204 0.824 0.189
74M H2 H H 0.000 -2.797 0.515 1.061
74M C3 C CH1 0.000 -2.905 1.706 -0.845
74M H3 H H 0.000 -2.596 1.582 -1.893
74M O1 O O2 0.000 -1.925 2.220 0.061
74M C4 C C 0.000 -4.347 2.068 -0.600
74M O4 O O 0.000 -4.651 3.217 -0.356
74M N1 N NH1 0.000 -5.300 1.116 -0.650
74M HN1 H H 0.000 -5.050 0.163 -0.874
74M C5 C CH1 0.000 -6.697 1.462 -0.378
74M H5 H H 0.000 -6.736 2.380 0.225
74M C14 C CH1 0.000 -7.432 1.688 -1.699
74M H14 H H 0.000 -8.513 1.564 -1.542
74M C15 C CH3 0.000 -7.150 3.104 -2.206
74M H153 H H 0.000 -7.739 3.298 -3.064
74M H152 H H 0.000 -7.389 3.805 -1.448
74M H151 H H 0.000 -6.124 3.193 -2.455
74M C16 C CH2 0.000 -6.948 0.670 -2.734
74M H161 H H 0.000 -5.859 0.710 -2.801
74M H162 H H 0.000 -7.381 0.909 -3.708
74M C17 C CH3 0.000 -7.383 -0.734 -2.312
74M H173 H H 0.000 -6.818 -1.045 -1.470
74M H172 H H 0.000 -8.413 -0.728 -2.059
74M H171 H H 0.000 -7.223 -1.413 -3.110
74M C6 C C 0.000 -7.355 0.336 0.378
74M O5 O O 0.000 -6.810 -0.745 0.452
74M N2 N N 0.000 -8.549 0.530 0.971
74M C18 C CH2 0.000 -9.398 1.727 0.822
74M H181 H H 0.000 -10.039 1.660 -0.059
74M H182 H H 0.000 -8.802 2.640 0.768
74M C19 C CH2 0.000 -10.273 1.753 2.100
74M H191 H H 0.000 -11.221 2.277 1.962
74M H192 H H 0.000 -9.755 2.165 2.969
74M C20 C CH2 0.000 -10.542 0.242 2.324
74M H201 H H 0.000 -11.368 -0.131 1.714
74M H202 H H 0.000 -10.729 0.001 3.373
74M C7 C CH1 0.000 -9.224 -0.419 1.869
74M H7 H H 0.000 -8.589 -0.622 2.742
74M C8 C C 0.000 -9.520 -1.705 1.142
74M O6 O O -0.500 -9.329 -1.785 -0.091
74M O7 O O2 -0.500 -9.956 -2.693 1.773
74M C9 C CH3 0.000 -10.273 -4.006 1.119
74M H93 H H 0.000 -9.399 -4.418 0.671
74M H92 H H 0.000 -10.644 -4.699 1.838
74M H91 H H 0.000 -11.012 -3.875 0.363
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
74M O2 n/a C10 START
74M C10 O2 C2 .
74M N3 C10 C11 .
74M HN3 N3 . .
74M C11 N3 C12 .
74M H111 C11 . .
74M H112 C11 . .
74M C12 C11 C13 .
74M H121 C12 . .
74M H122 C12 . .
74M C13 C12 H131 .
74M H133 C13 . .
74M H132 C13 . .
74M H131 C13 . .
74M C2 C10 C3 .
74M H2 C2 . .
74M C3 C2 C4 .
74M H3 C3 . .
74M O1 C3 . .
74M C4 C3 N1 .
74M O4 C4 . .
74M N1 C4 C5 .
74M HN1 N1 . .
74M C5 N1 C6 .
74M H5 C5 . .
74M C14 C5 C16 .
74M H14 C14 . .
74M C15 C14 H151 .
74M H153 C15 . .
74M H152 C15 . .
74M H151 C15 . .
74M C16 C14 C17 .
74M H161 C16 . .
74M H162 C16 . .
74M C17 C16 H171 .
74M H173 C17 . .
74M H172 C17 . .
74M H171 C17 . .
74M C6 C5 N2 .
74M O5 C6 . .
74M N2 C6 C18 .
74M C18 N2 C19 .
74M H181 C18 . .
74M H182 C18 . .
74M C19 C18 C20 .
74M H191 C19 . .
74M H192 C19 . .
74M C20 C19 C7 .
74M H201 C20 . .
74M H202 C20 . .
74M C7 C20 C8 .
74M H7 C7 . .
74M C8 C7 O7 .
74M O6 C8 . .
74M O7 C8 C9 .
74M C9 O7 H91 .
74M H93 C9 . .
74M H92 C9 . .
74M H91 C9 . END
74M C2 O1 . ADD
74M N2 C7 . 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
74M C2 O1 single 1.426 0.020
74M C3 C2 single 1.524 0.020
74M C2 C10 single 1.500 0.020
74M H2 C2 single 1.099 0.020
74M O1 C3 single 1.426 0.020
74M C4 C3 single 1.500 0.020
74M H3 C3 single 1.099 0.020
74M O4 C4 double 1.220 0.020
74M N1 C4 single 1.330 0.020
74M C5 N1 single 1.450 0.020
74M HN1 N1 single 1.010 0.020
74M C6 C5 single 1.500 0.020
74M C14 C5 single 1.524 0.020
74M H5 C5 single 1.099 0.020
74M O5 C6 double 1.220 0.020
74M N2 C6 single 1.330 0.020
74M C16 C14 single 1.524 0.020
74M C15 C14 single 1.524 0.020
74M H14 C14 single 1.099 0.020
74M C17 C16 single 1.513 0.020
74M H161 C16 single 1.092 0.020
74M H162 C16 single 1.092 0.020
74M H151 C15 single 1.059 0.020
74M H152 C15 single 1.059 0.020
74M H153 C15 single 1.059 0.020
74M H171 C17 single 1.059 0.020
74M H172 C17 single 1.059 0.020
74M H173 C17 single 1.059 0.020
74M N2 C7 single 1.455 0.020
74M C18 N2 single 1.455 0.020
74M C8 C7 single 1.500 0.020
74M C7 C20 single 1.524 0.020
74M H7 C7 single 1.099 0.020
74M O6 C8 deloc 1.220 0.020
74M O7 C8 deloc 1.454 0.020
74M C20 C19 single 1.524 0.020
74M H201 C20 single 1.092 0.020
74M H202 C20 single 1.092 0.020
74M C19 C18 single 1.524 0.020
74M H191 C19 single 1.092 0.020
74M H192 C19 single 1.092 0.020
74M H181 C18 single 1.092 0.020
74M H182 C18 single 1.092 0.020
74M C9 O7 single 1.426 0.020
74M H91 C9 single 1.059 0.020
74M H92 C9 single 1.059 0.020
74M H93 C9 single 1.059 0.020
74M C11 N3 single 1.450 0.020
74M N3 C10 single 1.330 0.020
74M HN3 N3 single 1.010 0.020
74M C12 C11 single 1.524 0.020
74M H111 C11 single 1.092 0.020
74M H112 C11 single 1.092 0.020
74M C13 C12 single 1.513 0.020
74M H121 C12 single 1.092 0.020
74M H122 C12 single 1.092 0.020
74M H131 C13 single 1.059 0.020
74M H132 C13 single 1.059 0.020
74M H133 C13 single 1.059 0.020
74M C10 O2 double 1.220 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
74M O2 C10 N3 123.000 3.000
74M O2 C10 C2 120.500 3.000
74M N3 C10 C2 116.500 3.000
74M C10 N3 HN3 120.000 3.000
74M C10 N3 C11 121.500 3.000
74M HN3 N3 C11 118.500 3.000
74M N3 C11 H111 109.470 3.000
74M N3 C11 H112 109.470 3.000
74M N3 C11 C12 112.000 3.000
74M H111 C11 H112 107.900 3.000
74M H111 C11 C12 109.470 3.000
74M H112 C11 C12 109.470 3.000
74M C11 C12 H121 109.470 3.000
74M C11 C12 H122 109.470 3.000
74M C11 C12 C13 111.000 3.000
74M H121 C12 H122 107.900 3.000
74M H121 C12 C13 109.470 3.000
74M H122 C12 C13 109.470 3.000
74M C12 C13 H133 109.470 3.000
74M C12 C13 H132 109.470 3.000
74M C12 C13 H131 109.470 3.000
74M H133 C13 H132 109.470 3.000
74M H133 C13 H131 109.470 3.000
74M H132 C13 H131 109.470 3.000
74M C10 C2 H2 108.810 3.000
74M C10 C2 C3 109.470 3.000
74M C10 C2 O1 109.470 3.000
74M H2 C2 C3 108.340 3.000
74M H2 C2 O1 109.470 3.000
74M C3 C2 O1 57.699 3.000
74M C2 C3 H3 108.340 3.000
74M C2 C3 O1 57.699 3.000
74M C2 C3 C4 109.470 3.000
74M H3 C3 O1 109.470 3.000
74M H3 C3 C4 108.810 3.000
74M O1 C3 C4 109.470 3.000
74M C3 O1 C2 64.601 3.000
74M C3 C4 O4 120.500 3.000
74M C3 C4 N1 116.500 3.000
74M O4 C4 N1 123.000 3.000
74M C4 N1 HN1 120.000 3.000
74M C4 N1 C5 121.500 3.000
74M HN1 N1 C5 118.500 3.000
74M N1 C5 H5 108.550 3.000
74M N1 C5 C14 110.000 3.000
74M N1 C5 C6 111.600 3.000
74M H5 C5 C14 108.340 3.000
74M H5 C5 C6 108.810 3.000
74M C14 C5 C6 109.470 3.000
74M C5 C14 H14 108.340 3.000
74M C5 C14 C15 111.000 3.000
74M C5 C14 C16 111.000 3.000
74M H14 C14 C15 108.340 3.000
74M H14 C14 C16 108.340 3.000
74M C15 C14 C16 111.000 3.000
74M C14 C15 H153 109.470 3.000
74M C14 C15 H152 109.470 3.000
74M C14 C15 H151 109.470 3.000
74M H153 C15 H152 109.470 3.000
74M H153 C15 H151 109.470 3.000
74M H152 C15 H151 109.470 3.000
74M C14 C16 H161 109.470 3.000
74M C14 C16 H162 109.470 3.000
74M C14 C16 C17 111.000 3.000
74M H161 C16 H162 107.900 3.000
74M H161 C16 C17 109.470 3.000
74M H162 C16 C17 109.470 3.000
74M C16 C17 H173 109.470 3.000
74M C16 C17 H172 109.470 3.000
74M C16 C17 H171 109.470 3.000
74M H173 C17 H172 109.470 3.000
74M H173 C17 H171 109.470 3.000
74M H172 C17 H171 109.470 3.000
74M C5 C6 O5 120.500 3.000
74M C5 C6 N2 116.500 3.000
74M O5 C6 N2 123.000 3.000
74M C6 N2 C18 127.000 3.000
74M C6 N2 C7 121.000 3.000
74M C18 N2 C7 112.000 3.000
74M N2 C18 H181 109.470 3.000
74M N2 C18 H182 109.470 3.000
74M N2 C18 C19 105.000 3.000
74M H181 C18 H182 107.900 3.000
74M H181 C18 C19 109.470 3.000
74M H182 C18 C19 109.470 3.000
74M C18 C19 H191 109.470 3.000
74M C18 C19 H192 109.470 3.000
74M C18 C19 C20 111.000 3.000
74M H191 C19 H192 107.900 3.000
74M H191 C19 C20 109.470 3.000
74M H192 C19 C20 109.470 3.000
74M C19 C20 H201 109.470 3.000
74M C19 C20 H202 109.470 3.000
74M C19 C20 C7 111.000 3.000
74M H201 C20 H202 107.900 3.000
74M H201 C20 C7 109.470 3.000
74M H202 C20 C7 109.470 3.000
74M C20 C7 H7 108.340 3.000
74M C20 C7 C8 109.470 3.000
74M C20 C7 N2 105.000 3.000
74M H7 C7 C8 108.810 3.000
74M H7 C7 N2 109.470 3.000
74M C8 C7 N2 111.600 3.000
74M C7 C8 O6 120.500 3.000
74M C7 C8 O7 120.000 3.000
74M O6 C8 O7 119.000 3.000
74M C8 O7 C9 120.000 3.000
74M O7 C9 H93 109.470 3.000
74M O7 C9 H92 109.470 3.000
74M O7 C9 H91 109.470 3.000
74M H93 C9 H92 109.470 3.000
74M H93 C9 H91 109.470 3.000
74M H92 C9 H91 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
74M CONST_1 O2 C10 N3 C11 0.000 0.000 0
74M var_1 C10 N3 C11 C12 179.999 20.000 3
74M var_2 N3 C11 C12 C13 180.000 20.000 3
74M var_3 C11 C12 C13 H131 -60.055 20.000 3
74M var_4 O2 C10 C2 C3 113.643 20.000 3
74M var_5 C10 C2 O1 C3 106.846 20.000 1
74M var_6 C10 C2 C3 C4 146.333 20.000 3
74M var_7 C2 C3 C4 N1 -67.572 20.000 3
74M CONST_2 C3 C4 N1 C5 180.000 0.000 0
74M var_8 C4 N1 C5 C6 -142.929 20.000 3
74M var_9 N1 C5 C14 C16 38.442 20.000 3
74M var_10 C5 C14 C15 H151 66.024 20.000 3
74M var_11 C5 C14 C16 C17 66.883 20.000 3
74M var_12 C14 C16 C17 H171 168.804 20.000 3
74M var_13 N1 C5 C6 N2 166.631 20.000 3
74M CONST_3 C5 C6 N2 C18 0.000 0.000 0
74M var_14 C6 N2 C7 C20 180.000 20.000 3
74M var_15 C6 N2 C18 C19 -150.000 20.000 1
74M var_16 N2 C18 C19 C20 -30.000 20.000 3
74M var_17 C18 C19 C20 C7 30.000 20.000 3
74M var_18 C19 C20 C7 C8 -150.000 20.000 3
74M var_19 C20 C7 C8 O7 -70.013 20.000 3
74M var_20 C7 C8 O7 C9 179.991 20.000 1
74M var_21 C8 O7 C9 H91 -59.120 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
74M chir_01 C2 O1 C3 C10 negativ
74M chir_02 C3 C2 O1 C4 positiv
74M chir_03 C5 N1 C6 C14 positiv
74M chir_04 C14 C5 C16 C15 positiv
74M chir_05 C7 N2 C8 C20 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
74M plan-1 C4 0.020
74M plan-1 C3 0.020
74M plan-1 O4 0.020
74M plan-1 N1 0.020
74M plan-1 HN1 0.020
74M plan-2 N1 0.020
74M plan-2 C4 0.020
74M plan-2 C5 0.020
74M plan-2 HN1 0.020
74M plan-3 C6 0.020
74M plan-3 C5 0.020
74M plan-3 O5 0.020
74M plan-3 N2 0.020
74M plan-4 N2 0.020
74M plan-4 C6 0.020
74M plan-4 C7 0.020
74M plan-4 C18 0.020
74M plan-5 C8 0.020
74M plan-5 C7 0.020
74M plan-5 O6 0.020
74M plan-5 O7 0.020
74M plan-6 N3 0.020
74M plan-6 C11 0.020
74M plan-6 C10 0.020
74M plan-6 HN3 0.020
74M plan-7 C10 0.020
74M plan-7 C2 0.020
74M plan-7 N3 0.020
74M plan-7 O2 0.020
74M plan-7 HN3 0.020
# ------------------------------------------------------
|
