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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
DSM DSM '3-(10,11-DIHYDRO-5H-DIBENZO[B,F]AZEP' non-polymer 42 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DSM
#
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
DSM C18 C CH3 0.000 0.000 0.000 0.000
DSM H181 H H 0.000 0.676 0.091 -0.812
DSM H182 H H 0.000 0.167 0.792 0.685
DSM H183 H H 0.000 0.165 -0.926 0.490
DSM N2 N NH1 0.000 -1.381 0.058 -0.496
DSM HN2 H H 0.000 -1.635 0.170 -1.467
DSM C17 C CH2 0.000 -2.343 -0.068 0.607
DSM H171 H H 0.000 -2.191 0.748 1.316
DSM H172 H H 0.000 -2.191 -1.023 1.114
DSM C16 C CH2 0.000 -3.768 -0.004 0.052
DSM H161 H H 0.000 -3.918 -0.820 -0.658
DSM H162 H H 0.000 -3.917 0.951 -0.457
DSM C15 C CH2 0.000 -4.769 -0.133 1.200
DSM H151 H H 0.000 -4.564 0.635 1.949
DSM H152 H H 0.000 -4.672 -1.120 1.657
DSM N1 N N 0.000 -6.130 0.036 0.684
DSM C11 C CR6 0.000 -6.628 1.328 0.548
DSM C10 C CR16 0.000 -6.839 2.144 1.651
DSM H10 H H 0.000 -6.644 1.780 2.652
DSM C9 C CR16 0.000 -7.305 3.434 1.445
DSM H9 H H 0.000 -7.471 4.089 2.292
DSM C8 C CR16 0.000 -7.558 3.887 0.163
DSM H8 H H 0.000 -7.916 4.898 0.011
DSM C7 C CR16 0.000 -7.358 3.058 -0.926
DSM H7 H H 0.000 -7.560 3.416 -1.928
DSM C12 C CR6 0.000 -6.896 1.766 -0.726
DSM C6 C CH2 0.000 -6.700 0.851 -1.897
DSM H61 H H 0.000 -5.696 0.427 -1.830
DSM H62 H H 0.000 -6.782 1.447 -2.809
DSM C5 C CH2 0.000 -7.717 -0.262 -1.929
DSM H51 H H 0.000 -7.583 -0.788 -2.877
DSM H52 H H 0.000 -8.703 0.208 -1.911
DSM C13 C CR6 0.000 -7.605 -1.243 -0.788
DSM C14 C CR6 0.000 -6.859 -1.101 0.359
DSM C4 C CR16 0.000 -8.329 -2.425 -0.971
DSM H4 H H 0.000 -8.938 -2.541 -1.859
DSM C3 C CR16 0.000 -8.285 -3.444 -0.048
DSM H3 H H 0.000 -8.854 -4.351 -0.214
DSM C2 C CR16 0.000 -7.514 -3.308 1.092
DSM H2 H H 0.000 -7.465 -4.109 1.819
DSM C1 C CR16 0.000 -6.808 -2.145 1.292
DSM H1 H H 0.000 -6.204 -2.034 2.185
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
DSM C18 n/a N2 START
DSM H181 C18 . .
DSM H182 C18 . .
DSM H183 C18 . .
DSM N2 C18 C17 .
DSM HN2 N2 . .
DSM C17 N2 C16 .
DSM H171 C17 . .
DSM H172 C17 . .
DSM C16 C17 C15 .
DSM H161 C16 . .
DSM H162 C16 . .
DSM C15 C16 N1 .
DSM H151 C15 . .
DSM H152 C15 . .
DSM N1 C15 C11 .
DSM C11 N1 C10 .
DSM C10 C11 C9 .
DSM H10 C10 . .
DSM C9 C10 C8 .
DSM H9 C9 . .
DSM C8 C9 C7 .
DSM H8 C8 . .
DSM C7 C8 C12 .
DSM H7 C7 . .
DSM C12 C7 C6 .
DSM C6 C12 C5 .
DSM H61 C6 . .
DSM H62 C6 . .
DSM C5 C6 C13 .
DSM H51 C5 . .
DSM H52 C5 . .
DSM C13 C5 C4 .
DSM C14 C13 . .
DSM C4 C13 C3 .
DSM H4 C4 . .
DSM C3 C4 C2 .
DSM H3 C3 . .
DSM C2 C3 C1 .
DSM H2 C2 . .
DSM C1 C2 H1 .
DSM H1 C1 . END
DSM N1 C14 . ADD
DSM C14 C1 . ADD
DSM C12 C11 . 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
DSM N2 C18 single 1.450 0.020
DSM H181 C18 single 1.059 0.020
DSM H182 C18 single 1.059 0.020
DSM H183 C18 single 1.059 0.020
DSM C17 N2 single 1.450 0.020
DSM HN2 N2 single 1.010 0.020
DSM C16 C17 single 1.524 0.020
DSM H171 C17 single 1.092 0.020
DSM H172 C17 single 1.092 0.020
DSM C15 C16 single 1.524 0.020
DSM H161 C16 single 1.092 0.020
DSM H162 C16 single 1.092 0.020
DSM N1 C15 single 1.455 0.020
DSM H151 C15 single 1.092 0.020
DSM H152 C15 single 1.092 0.020
DSM C11 N1 single 1.400 0.020
DSM N1 C14 single 1.400 0.020
DSM C14 C1 single 1.390 0.020
DSM C14 C13 double 1.487 0.020
DSM C1 C2 double 1.390 0.020
DSM H1 C1 single 1.083 0.020
DSM C2 C3 single 1.390 0.020
DSM H2 C2 single 1.083 0.020
DSM C3 C4 double 1.390 0.020
DSM H3 C3 single 1.083 0.020
DSM C4 C13 single 1.390 0.020
DSM H4 C4 single 1.083 0.020
DSM C13 C5 single 1.511 0.020
DSM C5 C6 single 1.524 0.020
DSM H51 C5 single 1.092 0.020
DSM H52 C5 single 1.092 0.020
DSM C6 C12 single 1.511 0.020
DSM H61 C6 single 1.092 0.020
DSM H62 C6 single 1.092 0.020
DSM C12 C11 double 1.487 0.020
DSM C12 C7 single 1.390 0.020
DSM C10 C11 single 1.390 0.020
DSM C7 C8 double 1.390 0.020
DSM H7 C7 single 1.083 0.020
DSM C8 C9 single 1.390 0.020
DSM H8 C8 single 1.083 0.020
DSM C9 C10 double 1.390 0.020
DSM H9 C9 single 1.083 0.020
DSM H10 C10 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
DSM H181 C18 H182 109.470 3.000
DSM H181 C18 H183 109.470 3.000
DSM H182 C18 H183 109.470 3.000
DSM H181 C18 N2 109.470 3.000
DSM H182 C18 N2 109.470 3.000
DSM H183 C18 N2 109.470 3.000
DSM C18 N2 HN2 118.500 3.000
DSM C18 N2 C17 120.000 3.000
DSM HN2 N2 C17 118.500 3.000
DSM N2 C17 H171 109.470 3.000
DSM N2 C17 H172 109.470 3.000
DSM N2 C17 C16 112.000 3.000
DSM H171 C17 H172 107.900 3.000
DSM H171 C17 C16 109.470 3.000
DSM H172 C17 C16 109.470 3.000
DSM C17 C16 H161 109.470 3.000
DSM C17 C16 H162 109.470 3.000
DSM C17 C16 C15 111.000 3.000
DSM H161 C16 H162 107.900 3.000
DSM H161 C16 C15 109.470 3.000
DSM H162 C16 C15 109.470 3.000
DSM C16 C15 H151 109.470 3.000
DSM C16 C15 H152 109.470 3.000
DSM C16 C15 N1 105.000 3.000
DSM H151 C15 H152 107.900 3.000
DSM H151 C15 N1 109.470 3.000
DSM H152 C15 N1 109.470 3.000
DSM C15 N1 C11 120.000 3.000
DSM C15 N1 C14 120.000 3.000
DSM C11 N1 C14 120.000 3.000
DSM N1 C11 C10 120.000 3.000
DSM N1 C11 C12 120.000 3.000
DSM C10 C11 C12 120.000 3.000
DSM C11 C10 H10 120.000 3.000
DSM C11 C10 C9 120.000 3.000
DSM H10 C10 C9 120.000 3.000
DSM C10 C9 H9 120.000 3.000
DSM C10 C9 C8 120.000 3.000
DSM H9 C9 C8 120.000 3.000
DSM C9 C8 H8 120.000 3.000
DSM C9 C8 C7 120.000 3.000
DSM H8 C8 C7 120.000 3.000
DSM C8 C7 H7 120.000 3.000
DSM C8 C7 C12 120.000 3.000
DSM H7 C7 C12 120.000 3.000
DSM C7 C12 C6 120.000 3.000
DSM C7 C12 C11 120.000 3.000
DSM C6 C12 C11 120.000 3.000
DSM C12 C6 H61 109.470 3.000
DSM C12 C6 H62 109.470 3.000
DSM C12 C6 C5 109.470 3.000
DSM H61 C6 H62 107.900 3.000
DSM H61 C6 C5 109.470 3.000
DSM H62 C6 C5 109.470 3.000
DSM C6 C5 H51 109.470 3.000
DSM C6 C5 H52 109.470 3.000
DSM C6 C5 C13 109.470 3.000
DSM H51 C5 H52 107.900 3.000
DSM H51 C5 C13 109.470 3.000
DSM H52 C5 C13 109.470 3.000
DSM C5 C13 C14 120.000 3.000
DSM C5 C13 C4 120.000 3.000
DSM C14 C13 C4 120.000 3.000
DSM C13 C14 N1 120.000 3.000
DSM C13 C14 C1 120.000 3.000
DSM N1 C14 C1 120.000 3.000
DSM C13 C4 H4 120.000 3.000
DSM C13 C4 C3 120.000 3.000
DSM H4 C4 C3 120.000 3.000
DSM C4 C3 H3 120.000 3.000
DSM C4 C3 C2 120.000 3.000
DSM H3 C3 C2 120.000 3.000
DSM C3 C2 H2 120.000 3.000
DSM C3 C2 C1 120.000 3.000
DSM H2 C2 C1 120.000 3.000
DSM C2 C1 H1 120.000 3.000
DSM C2 C1 C14 120.000 3.000
DSM H1 C1 C14 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
DSM var_1 H183 C18 N2 C17 59.911 20.000 1
DSM var_2 C18 N2 C17 C16 -179.961 20.000 3
DSM var_3 N2 C17 C16 C15 -179.939 20.000 3
DSM var_4 C17 C16 C15 N1 175.468 20.000 3
DSM var_5 C16 C15 N1 C11 -84.745 20.000 1
DSM var_6 C15 N1 C14 C13 -135.416 20.000 1
DSM var_7 C15 N1 C11 C10 -64.869 20.000 1
DSM CONST_1 N1 C11 C10 C9 180.000 0.000 0
DSM CONST_2 C11 C10 C9 C8 0.000 0.000 0
DSM CONST_3 C10 C9 C8 C7 0.000 0.000 0
DSM CONST_4 C9 C8 C7 C12 0.000 0.000 0
DSM CONST_5 C8 C7 C12 C6 180.000 0.000 0
DSM CONST_6 C7 C12 C11 N1 180.000 0.000 0
DSM var_8 C7 C12 C6 C5 -109.769 20.000 2
DSM var_9 C12 C6 C5 C13 -66.140 20.000 3
DSM var_10 C6 C5 C13 C4 -166.158 20.000 2
DSM CONST_7 C5 C13 C14 N1 0.000 0.000 0
DSM CONST_8 C13 C14 C1 C2 0.000 0.000 0
DSM CONST_9 C5 C13 C4 C3 180.000 0.000 0
DSM CONST_10 C13 C4 C3 C2 0.000 0.000 0
DSM CONST_11 C4 C3 C2 C1 0.000 0.000 0
DSM CONST_12 C3 C2 C1 C14 0.000 0.000 0
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
DSM plan-1 N2 0.020
DSM plan-1 C18 0.020
DSM plan-1 C17 0.020
DSM plan-1 HN2 0.020
DSM plan-2 N1 0.020
DSM plan-2 C15 0.020
DSM plan-2 C14 0.020
DSM plan-2 C11 0.020
DSM plan-3 C14 0.020
DSM plan-3 N1 0.020
DSM plan-3 C1 0.020
DSM plan-3 C13 0.020
DSM plan-3 C2 0.020
DSM plan-3 C3 0.020
DSM plan-3 C4 0.020
DSM plan-3 H1 0.020
DSM plan-3 H2 0.020
DSM plan-3 H3 0.020
DSM plan-3 H4 0.020
DSM plan-3 C5 0.020
DSM plan-4 C12 0.020
DSM plan-4 C6 0.020
DSM plan-4 C11 0.020
DSM plan-4 C7 0.020
DSM plan-4 C8 0.020
DSM plan-4 C9 0.020
DSM plan-4 C10 0.020
DSM plan-4 N1 0.020
DSM plan-4 H7 0.020
DSM plan-4 H8 0.020
DSM plan-4 H9 0.020
DSM plan-4 H10 0.020
# ------------------------------------------------------
|
