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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
DMY DMY 'DISTAMYCIN A ' non-polymer 62 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMY
#
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
DMY O4 O O 0.000 0.000 0.000 0.000
DMY C19 C C 0.000 -1.125 0.070 -0.458
DMY N7 N NH1 0.000 -1.303 0.251 -1.781
DMY HN7 H H 0.000 -2.233 0.385 -2.152
DMY C20 C CH2 0.000 -0.148 0.253 -2.682
DMY H201 H H 0.000 0.368 -0.707 -2.614
DMY H202 H H 0.000 0.536 1.054 -2.393
DMY C21 C CH2 0.000 -0.623 0.478 -4.119
DMY H211 H H 0.000 -1.139 1.438 -4.185
DMY H212 H H 0.000 -1.307 -0.323 -4.405
DMY C22 C C 0.000 0.566 0.481 -5.046
DMY N9 N NH2 0.000 0.384 0.666 -6.392
DMY HN92 H H 0.000 -0.548 0.803 -6.777
DMY HN91 H H 0.000 1.179 0.670 -7.028
DMY N8 N N 0.000 1.756 0.309 -4.572
DMY HN8 H H 0.000 2.519 0.309 -5.155
DMY C16 C CR5 0.000 -2.286 -0.045 0.429
DMY C15 C CR15 0.000 -3.609 -0.085 0.038
DMY H15 H H 0.000 -3.981 -0.041 -0.978
DMY N6 N NR5 0.000 -2.254 -0.136 1.802
DMY C18 C CH3 0.000 -1.044 -0.137 2.629
DMY H183 H H 0.000 -0.324 0.504 2.195
DMY H182 H H 0.000 -1.286 0.205 3.600
DMY H181 H H 0.000 -0.659 -1.120 2.683
DMY C17 C CR15 0.000 -3.529 -0.227 2.263
DMY H17 H H 0.000 -3.819 -0.311 3.303
DMY C14 C CR5 0.000 -4.380 -0.194 1.204
DMY N5 N NH1 0.000 -5.783 -0.264 1.266
DMY HN5 H H 0.000 -6.246 -0.346 2.160
DMY C13 C C 0.000 -6.511 -0.221 0.133
DMY O3 O O 0.000 -5.952 -0.222 -0.948
DMY C10 C CR5 0.000 -7.974 -0.171 0.203
DMY C9 C CR15 0.000 -8.730 -0.060 1.350
DMY H9 H H 0.000 -8.355 0.010 2.364
DMY N4 N NR5 0.000 -8.840 -0.221 -0.866
DMY C12 C CH3 0.000 -8.454 -0.332 -2.273
DMY H123 H H 0.000 -7.506 -0.797 -2.339
DMY H122 H H 0.000 -9.172 -0.914 -2.786
DMY H121 H H 0.000 -8.408 0.634 -2.699
DMY C11 C CR15 0.000 -10.113 -0.149 -0.398
DMY H11 H H 0.000 -11.010 -0.164 -1.005
DMY C8 C CR5 0.000 -10.077 -0.055 0.957
DMY N3 N NH1 0.000 -11.190 0.040 1.812
DMY HN3 H H 0.000 -12.123 0.040 1.427
DMY C7 C C 0.000 -11.011 0.129 3.144
DMY O2 O O 0.000 -9.887 0.229 3.601
DMY C4 C CR5 0.000 -12.169 0.106 4.044
DMY C3 C CR15 0.000 -13.480 -0.104 3.677
DMY H3 H H 0.000 -13.846 -0.283 2.673
DMY N2 N NR5 0.000 -12.141 0.283 5.408
DMY C6 C CH3 0.000 -10.942 0.533 6.213
DMY H63 H H 0.000 -10.201 0.978 5.604
DMY H62 H H 0.000 -11.187 1.183 7.010
DMY H61 H H 0.000 -10.584 -0.384 6.598
DMY C5 C CR15 0.000 -13.410 0.194 5.885
DMY H5 H H 0.000 -13.702 0.296 6.923
DMY C2 C CR5 0.000 -14.252 -0.043 4.845
DMY N1 N NH1 0.000 -15.647 -0.199 4.928
DMY HN1 H H 0.000 -16.110 -0.136 5.823
DMY C1 C C1 0.000 -16.366 -0.431 3.811
DMY H1 H H 0.000 -17.435 -0.549 3.874
DMY O1 O O 0.000 -15.810 -0.506 2.736
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
DMY O4 n/a C19 START
DMY C19 O4 C16 .
DMY N7 C19 C20 .
DMY HN7 N7 . .
DMY C20 N7 C21 .
DMY H201 C20 . .
DMY H202 C20 . .
DMY C21 C20 C22 .
DMY H211 C21 . .
DMY H212 C21 . .
DMY C22 C21 N8 .
DMY N9 C22 HN91 .
DMY HN92 N9 . .
DMY HN91 N9 . .
DMY N8 C22 HN8 .
DMY HN8 N8 . .
DMY C16 C19 N6 .
DMY C15 C16 H15 .
DMY H15 C15 . .
DMY N6 C16 C17 .
DMY C18 N6 H181 .
DMY H183 C18 . .
DMY H182 C18 . .
DMY H181 C18 . .
DMY C17 N6 C14 .
DMY H17 C17 . .
DMY C14 C17 N5 .
DMY N5 C14 C13 .
DMY HN5 N5 . .
DMY C13 N5 C10 .
DMY O3 C13 . .
DMY C10 C13 N4 .
DMY C9 C10 H9 .
DMY H9 C9 . .
DMY N4 C10 C11 .
DMY C12 N4 H121 .
DMY H123 C12 . .
DMY H122 C12 . .
DMY H121 C12 . .
DMY C11 N4 C8 .
DMY H11 C11 . .
DMY C8 C11 N3 .
DMY N3 C8 C7 .
DMY HN3 N3 . .
DMY C7 N3 C4 .
DMY O2 C7 . .
DMY C4 C7 N2 .
DMY C3 C4 H3 .
DMY H3 C3 . .
DMY N2 C4 C5 .
DMY C6 N2 H61 .
DMY H63 C6 . .
DMY H62 C6 . .
DMY H61 C6 . .
DMY C5 N2 C2 .
DMY H5 C5 . .
DMY C2 C5 N1 .
DMY N1 C2 C1 .
DMY HN1 N1 . .
DMY C1 N1 O1 .
DMY H1 C1 . .
DMY O1 C1 . END
DMY C2 C3 . ADD
DMY C8 C9 . ADD
DMY C14 C15 . 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
DMY O1 C1 double 1.220 0.020
DMY C1 N1 single 1.330 0.020
DMY H1 C1 single 1.077 0.020
DMY N1 C2 single 1.350 0.020
DMY HN1 N1 single 1.010 0.020
DMY C2 C3 single 1.387 0.020
DMY C2 C5 double 1.387 0.020
DMY C3 C4 double 1.387 0.020
DMY H3 C3 single 1.083 0.020
DMY N2 C4 single 1.337 0.020
DMY C4 C7 single 1.490 0.020
DMY C5 N2 single 1.337 0.020
DMY C6 N2 single 1.485 0.020
DMY H5 C5 single 1.083 0.020
DMY H61 C6 single 1.059 0.020
DMY H62 C6 single 1.059 0.020
DMY H63 C6 single 1.059 0.020
DMY O2 C7 double 1.220 0.020
DMY C7 N3 single 1.330 0.020
DMY N3 C8 single 1.350 0.020
DMY HN3 N3 single 1.010 0.020
DMY C8 C9 single 1.387 0.020
DMY C8 C11 double 1.387 0.020
DMY C9 C10 double 1.387 0.020
DMY H9 C9 single 1.083 0.020
DMY N4 C10 single 1.337 0.020
DMY C10 C13 single 1.490 0.020
DMY C11 N4 single 1.337 0.020
DMY C12 N4 single 1.485 0.020
DMY H11 C11 single 1.083 0.020
DMY H121 C12 single 1.059 0.020
DMY H122 C12 single 1.059 0.020
DMY H123 C12 single 1.059 0.020
DMY O3 C13 double 1.220 0.020
DMY C13 N5 single 1.330 0.020
DMY N5 C14 single 1.350 0.020
DMY HN5 N5 single 1.010 0.020
DMY C14 C15 single 1.387 0.020
DMY C14 C17 double 1.387 0.020
DMY C15 C16 double 1.387 0.020
DMY H15 C15 single 1.083 0.020
DMY N6 C16 single 1.337 0.020
DMY C16 C19 single 1.490 0.020
DMY C17 N6 single 1.337 0.020
DMY C18 N6 single 1.485 0.020
DMY H17 C17 single 1.083 0.020
DMY H181 C18 single 1.059 0.020
DMY H182 C18 single 1.059 0.020
DMY H183 C18 single 1.059 0.020
DMY C19 O4 double 1.220 0.020
DMY N7 C19 single 1.330 0.020
DMY C20 N7 single 1.450 0.020
DMY HN7 N7 single 1.010 0.020
DMY C21 C20 single 1.524 0.020
DMY H201 C20 single 1.092 0.020
DMY H202 C20 single 1.092 0.020
DMY C22 C21 single 1.510 0.020
DMY H211 C21 single 1.092 0.020
DMY H212 C21 single 1.092 0.020
DMY N8 C22 double 1.260 0.020
DMY N9 C22 single 1.332 0.020
DMY HN8 N8 single 0.954 0.020
DMY HN91 N9 single 1.010 0.020
DMY HN92 N9 single 1.010 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
DMY O4 C19 N7 123.000 3.000
DMY O4 C19 C16 120.500 3.000
DMY N7 C19 C16 120.000 3.000
DMY C19 N7 HN7 120.000 3.000
DMY C19 N7 C20 121.500 3.000
DMY HN7 N7 C20 118.500 3.000
DMY N7 C20 H201 109.470 3.000
DMY N7 C20 H202 109.470 3.000
DMY N7 C20 C21 112.000 3.000
DMY H201 C20 H202 107.900 3.000
DMY H201 C20 C21 109.470 3.000
DMY H202 C20 C21 109.470 3.000
DMY C20 C21 H211 109.470 3.000
DMY C20 C21 H212 109.470 3.000
DMY C20 C21 C22 109.470 3.000
DMY H211 C21 H212 107.900 3.000
DMY H211 C21 C22 109.470 3.000
DMY H212 C21 C22 109.470 3.000
DMY C21 C22 N9 116.500 3.000
DMY C21 C22 N8 116.500 3.000
DMY N9 C22 N8 120.000 3.000
DMY C22 N9 HN92 120.000 3.000
DMY C22 N9 HN91 120.000 3.000
DMY HN92 N9 HN91 120.000 3.000
DMY C22 N8 HN8 120.000 3.000
DMY C19 C16 C15 126.000 3.000
DMY C19 C16 N6 126.000 3.000
DMY C15 C16 N6 108.000 3.000
DMY C16 C15 H15 126.000 3.000
DMY C16 C15 C14 108.000 3.000
DMY H15 C15 C14 126.000 3.000
DMY C16 N6 C18 126.000 3.000
DMY C16 N6 C17 108.000 3.000
DMY C18 N6 C17 126.000 3.000
DMY N6 C18 H183 109.470 3.000
DMY N6 C18 H182 109.470 3.000
DMY N6 C18 H181 109.470 3.000
DMY H183 C18 H182 109.470 3.000
DMY H183 C18 H181 109.470 3.000
DMY H182 C18 H181 109.470 3.000
DMY N6 C17 H17 126.000 3.000
DMY N6 C17 C14 108.000 3.000
DMY H17 C17 C14 126.000 3.000
DMY C17 C14 N5 126.000 3.000
DMY C17 C14 C15 108.000 3.000
DMY N5 C14 C15 126.000 3.000
DMY C14 N5 HN5 120.000 3.000
DMY C14 N5 C13 120.000 3.000
DMY HN5 N5 C13 120.000 3.000
DMY N5 C13 O3 123.000 3.000
DMY N5 C13 C10 120.000 3.000
DMY O3 C13 C10 120.500 3.000
DMY C13 C10 C9 126.000 3.000
DMY C13 C10 N4 126.000 3.000
DMY C9 C10 N4 108.000 3.000
DMY C10 C9 H9 126.000 3.000
DMY C10 C9 C8 108.000 3.000
DMY H9 C9 C8 126.000 3.000
DMY C10 N4 C12 126.000 3.000
DMY C10 N4 C11 108.000 3.000
DMY C12 N4 C11 126.000 3.000
DMY N4 C12 H123 109.470 3.000
DMY N4 C12 H122 109.470 3.000
DMY N4 C12 H121 109.470 3.000
DMY H123 C12 H122 109.470 3.000
DMY H123 C12 H121 109.470 3.000
DMY H122 C12 H121 109.470 3.000
DMY N4 C11 H11 126.000 3.000
DMY N4 C11 C8 108.000 3.000
DMY H11 C11 C8 126.000 3.000
DMY C11 C8 N3 126.000 3.000
DMY C11 C8 C9 108.000 3.000
DMY N3 C8 C9 126.000 3.000
DMY C8 N3 HN3 120.000 3.000
DMY C8 N3 C7 120.000 3.000
DMY HN3 N3 C7 120.000 3.000
DMY N3 C7 O2 123.000 3.000
DMY N3 C7 C4 120.000 3.000
DMY O2 C7 C4 120.500 3.000
DMY C7 C4 C3 126.000 3.000
DMY C7 C4 N2 126.000 3.000
DMY C3 C4 N2 108.000 3.000
DMY C4 C3 H3 126.000 3.000
DMY C4 C3 C2 108.000 3.000
DMY H3 C3 C2 126.000 3.000
DMY C4 N2 C6 126.000 3.000
DMY C4 N2 C5 108.000 3.000
DMY C6 N2 C5 126.000 3.000
DMY N2 C6 H63 109.470 3.000
DMY N2 C6 H62 109.470 3.000
DMY N2 C6 H61 109.470 3.000
DMY H63 C6 H62 109.470 3.000
DMY H63 C6 H61 109.470 3.000
DMY H62 C6 H61 109.470 3.000
DMY N2 C5 H5 126.000 3.000
DMY N2 C5 C2 108.000 3.000
DMY H5 C5 C2 126.000 3.000
DMY C5 C2 N1 126.000 3.000
DMY C5 C2 C3 108.000 3.000
DMY N1 C2 C3 126.000 3.000
DMY C2 N1 HN1 120.000 3.000
DMY C2 N1 C1 120.000 3.000
DMY HN1 N1 C1 120.000 3.000
DMY N1 C1 H1 120.000 3.000
DMY N1 C1 O1 120.000 3.000
DMY H1 C1 O1 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
DMY CONST_1 O4 C19 N7 C20 0.000 0.000 0
DMY var_1 C19 N7 C20 C21 -179.944 20.000 3
DMY var_2 N7 C20 C21 C22 179.978 20.000 3
DMY var_3 C20 C21 C22 N8 -0.026 20.000 3
DMY CONST_2 C21 C22 N9 HN91 180.000 0.000 0
DMY CONST_3 C21 C22 N8 HN8 180.000 0.000 0
DMY var_4 O4 C19 C16 N6 4.940 20.000 1
DMY CONST_4 C19 C16 C15 C14 180.000 0.000 0
DMY CONST_5 C19 C16 N6 C17 180.000 0.000 0
DMY var_5 C16 N6 C18 H181 -84.688 20.000 1
DMY CONST_6 C16 N6 C17 C14 0.000 0.000 0
DMY CONST_7 N6 C17 C14 N5 180.000 0.000 0
DMY CONST_8 C17 C14 C15 C16 0.000 0.000 0
DMY var_6 C17 C14 N5 C13 -179.992 20.000 1
DMY CONST_9 C14 N5 C13 C10 180.000 0.000 0
DMY var_7 N5 C13 C10 N4 -175.015 20.000 1
DMY CONST_10 C13 C10 C9 C8 180.000 0.000 0
DMY CONST_11 C13 C10 N4 C11 180.000 0.000 0
DMY var_8 C10 N4 C12 H121 -94.477 20.000 1
DMY CONST_12 C10 N4 C11 C8 0.000 0.000 0
DMY CONST_13 N4 C11 C8 N3 180.000 0.000 0
DMY CONST_14 C11 C8 C9 C10 0.000 0.000 0
DMY var_9 C11 C8 N3 C7 -179.898 20.000 1
DMY CONST_15 C8 N3 C7 C4 180.000 0.000 0
DMY var_10 N3 C7 C4 N2 -175.116 20.000 1
DMY CONST_16 C7 C4 C3 C2 180.000 0.000 0
DMY CONST_17 C7 C4 N2 C5 180.000 0.000 0
DMY var_11 C4 N2 C6 H61 -94.861 20.000 1
DMY CONST_18 C4 N2 C5 C2 0.000 0.000 0
DMY CONST_19 N2 C5 C2 N1 180.000 0.000 0
DMY CONST_20 C5 C2 C3 C4 0.000 0.000 0
DMY var_12 C5 C2 N1 C1 179.955 20.000 1
DMY var_13 C2 N1 C1 O1 0.030 20.000 1
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
DMY plan-1 C1 0.020
DMY plan-1 O1 0.020
DMY plan-1 N1 0.020
DMY plan-1 H1 0.020
DMY plan-1 HN1 0.020
DMY plan-2 N1 0.020
DMY plan-2 C1 0.020
DMY plan-2 C2 0.020
DMY plan-2 HN1 0.020
DMY plan-2 H1 0.020
DMY plan-3 C2 0.020
DMY plan-3 N1 0.020
DMY plan-3 C3 0.020
DMY plan-3 C5 0.020
DMY plan-3 C4 0.020
DMY plan-3 N2 0.020
DMY plan-3 H3 0.020
DMY plan-3 C7 0.020
DMY plan-3 C6 0.020
DMY plan-3 H5 0.020
DMY plan-3 HN1 0.020
DMY plan-4 C7 0.020
DMY plan-4 C4 0.020
DMY plan-4 O2 0.020
DMY plan-4 N3 0.020
DMY plan-4 HN3 0.020
DMY plan-5 N3 0.020
DMY plan-5 C7 0.020
DMY plan-5 C8 0.020
DMY plan-5 HN3 0.020
DMY plan-6 C8 0.020
DMY plan-6 N3 0.020
DMY plan-6 C9 0.020
DMY plan-6 C11 0.020
DMY plan-6 C10 0.020
DMY plan-6 N4 0.020
DMY plan-6 H9 0.020
DMY plan-6 C13 0.020
DMY plan-6 C12 0.020
DMY plan-6 H11 0.020
DMY plan-6 HN3 0.020
DMY plan-7 C13 0.020
DMY plan-7 C10 0.020
DMY plan-7 O3 0.020
DMY plan-7 N5 0.020
DMY plan-7 HN5 0.020
DMY plan-8 N5 0.020
DMY plan-8 C13 0.020
DMY plan-8 C14 0.020
DMY plan-8 HN5 0.020
DMY plan-9 C14 0.020
DMY plan-9 N5 0.020
DMY plan-9 C15 0.020
DMY plan-9 C17 0.020
DMY plan-9 C16 0.020
DMY plan-9 N6 0.020
DMY plan-9 H15 0.020
DMY plan-9 C19 0.020
DMY plan-9 C18 0.020
DMY plan-9 H17 0.020
DMY plan-9 HN5 0.020
DMY plan-10 C19 0.020
DMY plan-10 C16 0.020
DMY plan-10 O4 0.020
DMY plan-10 N7 0.020
DMY plan-10 HN7 0.020
DMY plan-11 N7 0.020
DMY plan-11 C19 0.020
DMY plan-11 C20 0.020
DMY plan-11 HN7 0.020
DMY plan-12 C22 0.020
DMY plan-12 C21 0.020
DMY plan-12 N8 0.020
DMY plan-12 N9 0.020
DMY plan-12 HN8 0.020
DMY plan-12 HN92 0.020
DMY plan-12 HN91 0.020
DMY plan-13 N9 0.020
DMY plan-13 C22 0.020
DMY plan-13 HN91 0.020
DMY plan-13 HN92 0.020
# ------------------------------------------------------
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