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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
253 253 '10,11-dimethoxy-4-methyldibenzo[c,f]' non-polymer 43 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_253
#
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
253 N1 N NH2 0.000 0.000 0.000 0.000
253 HN11 H H 0.000 0.605 -0.806 0.125
253 HN12 H H 0.000 0.419 0.906 -0.183
253 C9 C CR6 0.000 -1.373 -0.135 0.079
253 N20 N NRD6 0.000 -1.892 -1.317 0.317
253 C19 C CR66 0.000 -3.213 -1.528 0.440
253 C17 C CR6 0.000 -3.684 -2.808 0.766
253 C18 C CH3 0.000 -2.717 -3.954 0.911
253 H183 H H 0.000 -3.199 -4.858 0.645
253 H182 H H 0.000 -1.885 -3.796 0.275
253 H181 H H 0.000 -2.387 -4.012 1.916
253 C15 C CR6 0.000 -5.035 -3.015 0.954
253 N16 N NH2 0.000 -5.504 -4.291 1.263
253 H162 H H 0.000 -6.497 -4.459 1.405
253 H161 H H 0.000 -4.860 -5.073 1.353
253 C14 C CR16 0.000 -5.935 -1.953 0.835
253 H14 H H 0.000 -6.992 -2.124 1.002
253 C13 C CR16 0.000 -5.497 -0.704 0.510
253 H13 H H 0.000 -6.205 0.113 0.442
253 C12 C CR66 0.000 -4.142 -0.470 0.264
253 C8 C CR66 0.000 -2.233 1.030 -0.105
253 C11 C CR66 0.000 -3.634 0.831 -0.153
253 C7 C CR16 0.000 -1.723 2.328 -0.260
253 H7 H H 0.000 -0.656 2.492 -0.170
253 N6 N NRD6 0.000 -2.506 3.345 -0.510
253 C5 C CR66 0.000 -3.830 3.224 -0.677
253 C4 C CR16 0.000 -4.624 4.356 -0.911
253 H4 H H 0.000 -4.182 5.345 -0.883
253 C3 C CR6 0.000 -5.966 4.208 -1.176
253 O2 O O2 0.000 -6.736 5.306 -1.390
253 C1 C CH3 0.000 -6.088 6.577 -1.319
253 H13A H H 0.000 -5.319 6.623 -2.046
253 H12 H H 0.000 -6.794 7.345 -1.504
253 H11 H H 0.000 -5.670 6.707 -0.354
253 C21 C CR66 0.000 -4.449 1.946 -0.606
253 C22 C CR16 0.000 -5.792 1.819 -0.966
253 H22 H H 0.000 -6.241 0.836 -1.036
253 C23 C CR6 0.000 -6.542 2.932 -1.231
253 O24 O O2 0.000 -7.857 2.798 -1.545
253 C25 C CH3 0.000 -8.383 1.469 -1.585
253 H253 H H 0.000 -7.858 0.903 -2.310
253 H252 H H 0.000 -8.270 1.016 -0.634
253 H251 H H 0.000 -9.411 1.503 -1.840
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
253 N1 n/a C9 START
253 HN11 N1 . .
253 HN12 N1 . .
253 C9 N1 C8 .
253 N20 C9 C19 .
253 C19 N20 C17 .
253 C17 C19 C15 .
253 C18 C17 H181 .
253 H183 C18 . .
253 H182 C18 . .
253 H181 C18 . .
253 C15 C17 C14 .
253 N16 C15 H161 .
253 H162 N16 . .
253 H161 N16 . .
253 C14 C15 C13 .
253 H14 C14 . .
253 C13 C14 C12 .
253 H13 C13 . .
253 C12 C13 . .
253 C8 C9 C7 .
253 C11 C8 . .
253 C7 C8 N6 .
253 H7 C7 . .
253 N6 C7 C5 .
253 C5 N6 C21 .
253 C4 C5 C3 .
253 H4 C4 . .
253 C3 C4 O2 .
253 O2 C3 C1 .
253 C1 O2 H11 .
253 H13A C1 . .
253 H12 C1 . .
253 H11 C1 . .
253 C21 C5 C22 .
253 C22 C21 C23 .
253 H22 C22 . .
253 C23 C22 O24 .
253 O24 C23 C25 .
253 C25 O24 H251 .
253 H253 C25 . .
253 H252 C25 . .
253 H251 C25 . END
253 C3 C23 . ADD
253 C21 C11 . ADD
253 C11 C12 . ADD
253 C12 C19 . 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
253 C9 N1 single 1.355 0.020
253 C18 C17 single 1.506 0.020
253 N20 C9 double 1.350 0.020
253 C19 N20 single 1.350 0.020
253 C8 C9 single 1.490 0.020
253 C17 C19 double 1.490 0.020
253 C15 C17 single 1.487 0.020
253 C12 C19 single 1.490 0.020
253 C7 C8 double 1.390 0.020
253 C11 C8 single 1.490 0.020
253 N6 C7 single 1.337 0.020
253 N16 C15 single 1.355 0.020
253 C14 C15 double 1.390 0.020
253 C5 N6 double 1.350 0.020
253 C11 C12 single 1.490 0.020
253 C12 C13 double 1.390 0.020
253 C21 C11 double 1.490 0.020
253 C21 C5 single 1.490 0.020
253 C4 C5 single 1.390 0.020
253 C13 C14 single 1.390 0.020
253 C22 C21 single 1.390 0.020
253 C3 C4 double 1.390 0.020
253 C23 C22 double 1.390 0.020
253 C25 O24 single 1.426 0.020
253 C3 C23 single 1.487 0.020
253 O2 C3 single 1.370 0.020
253 O24 C23 single 1.370 0.020
253 C1 O2 single 1.426 0.020
253 H11 C1 single 1.059 0.020
253 H12 C1 single 1.059 0.020
253 H13A C1 single 1.059 0.020
253 H251 C25 single 1.059 0.020
253 H252 C25 single 1.059 0.020
253 H253 C25 single 1.059 0.020
253 H22 C22 single 1.083 0.020
253 H181 C18 single 1.059 0.020
253 H182 C18 single 1.059 0.020
253 H183 C18 single 1.059 0.020
253 H161 N16 single 1.010 0.020
253 H162 N16 single 1.010 0.020
253 H14 C14 single 1.083 0.020
253 H13 C13 single 1.083 0.020
253 HN11 N1 single 1.010 0.020
253 HN12 N1 single 1.010 0.020
253 H7 C7 single 1.083 0.020
253 H4 C4 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
253 HN11 N1 HN12 120.000 3.000
253 HN11 N1 C9 120.000 3.000
253 HN12 N1 C9 120.000 3.000
253 N1 C9 N20 120.000 3.000
253 N1 C9 C8 120.000 3.000
253 N20 C9 C8 120.000 3.000
253 C9 N20 C19 120.000 3.000
253 N20 C19 C17 120.000 3.000
253 N20 C19 C12 120.000 3.000
253 C17 C19 C12 120.000 3.000
253 C19 C17 C18 120.000 3.000
253 C19 C17 C15 120.000 3.000
253 C18 C17 C15 120.000 3.000
253 C17 C18 H183 109.470 3.000
253 C17 C18 H182 109.470 3.000
253 C17 C18 H181 109.470 3.000
253 H183 C18 H182 109.470 3.000
253 H183 C18 H181 109.470 3.000
253 H182 C18 H181 109.470 3.000
253 C17 C15 N16 120.000 3.000
253 C17 C15 C14 120.000 3.000
253 N16 C15 C14 120.000 3.000
253 C15 N16 H162 120.000 3.000
253 C15 N16 H161 120.000 3.000
253 H162 N16 H161 120.000 3.000
253 C15 C14 H14 120.000 3.000
253 C15 C14 C13 120.000 3.000
253 H14 C14 C13 120.000 3.000
253 C14 C13 H13 120.000 3.000
253 C14 C13 C12 120.000 3.000
253 H13 C13 C12 120.000 3.000
253 C13 C12 C11 120.000 3.000
253 C13 C12 C19 120.000 3.000
253 C11 C12 C19 120.000 3.000
253 C9 C8 C11 120.000 3.000
253 C9 C8 C7 120.000 3.000
253 C11 C8 C7 120.000 3.000
253 C8 C11 C21 120.000 3.000
253 C8 C11 C12 120.000 3.000
253 C21 C11 C12 120.000 3.000
253 C8 C7 H7 120.000 3.000
253 C8 C7 N6 120.000 3.000
253 H7 C7 N6 120.000 3.000
253 C7 N6 C5 120.000 3.000
253 N6 C5 C4 120.000 3.000
253 N6 C5 C21 120.000 3.000
253 C4 C5 C21 120.000 3.000
253 C5 C4 H4 120.000 3.000
253 C5 C4 C3 120.000 3.000
253 H4 C4 C3 120.000 3.000
253 C4 C3 O2 120.000 3.000
253 C4 C3 C23 120.000 3.000
253 O2 C3 C23 120.000 3.000
253 C3 O2 C1 120.000 3.000
253 O2 C1 H13A 109.470 3.000
253 O2 C1 H12 109.470 3.000
253 O2 C1 H11 109.470 3.000
253 H13A C1 H12 109.470 3.000
253 H13A C1 H11 109.470 3.000
253 H12 C1 H11 109.470 3.000
253 C5 C21 C22 120.000 3.000
253 C5 C21 C11 120.000 3.000
253 C22 C21 C11 120.000 3.000
253 C21 C22 H22 120.000 3.000
253 C21 C22 C23 120.000 3.000
253 H22 C22 C23 120.000 3.000
253 C22 C23 O24 120.000 3.000
253 C22 C23 C3 120.000 3.000
253 O24 C23 C3 120.000 3.000
253 C23 O24 C25 120.000 3.000
253 O24 C25 H253 109.470 3.000
253 O24 C25 H252 109.470 3.000
253 O24 C25 H251 109.470 3.000
253 H253 C25 H252 109.470 3.000
253 H253 C25 H251 109.470 3.000
253 H252 C25 H251 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
253 CONST_1 HN12 N1 C9 C8 0.101 0.000 0
253 CONST_2 N1 C9 N20 C19 180.000 0.000 0
253 CONST_3 C9 N20 C19 C17 180.000 0.000 0
253 CONST_4 N20 C19 C17 C15 180.000 0.000 0
253 var_1 C19 C17 C18 H181 89.963 20.000 1
253 CONST_5 C19 C17 C15 C14 0.000 0.000 0
253 CONST_6 C17 C15 N16 H161 -0.014 0.000 0
253 CONST_7 C17 C15 C14 C13 0.000 0.000 0
253 CONST_8 C15 C14 C13 C12 0.000 0.000 0
253 CONST_9 C14 C13 C12 C11 180.000 0.000 0
253 CONST_10 C13 C12 C19 N20 180.000 0.000 0
253 CONST_11 N1 C9 C8 C7 0.000 0.000 0
253 CONST_12 C9 C8 C11 C21 180.000 0.000 0
253 CONST_13 C8 C11 C12 C13 180.000 0.000 0
253 CONST_14 C9 C8 C7 N6 180.000 0.000 0
253 CONST_15 C8 C7 N6 C5 0.000 0.000 0
253 CONST_16 C7 N6 C5 C21 0.000 0.000 0
253 CONST_17 N6 C5 C4 C3 180.000 0.000 0
253 CONST_18 C5 C4 C3 O2 180.000 0.000 0
253 CONST_19 C4 C3 C23 C22 0.000 0.000 0
253 var_2 C4 C3 O2 C1 -0.312 20.000 1
253 var_3 C3 O2 C1 H11 -59.993 20.000 1
253 CONST_20 N6 C5 C21 C22 180.000 0.000 0
253 CONST_21 C5 C21 C11 C8 0.000 0.000 0
253 CONST_22 C5 C21 C22 C23 0.000 0.000 0
253 CONST_23 C21 C22 C23 O24 180.000 0.000 0
253 var_4 C22 C23 O24 C25 -0.314 20.000 1
253 var_5 C23 O24 C25 H251 -179.968 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
253 plan-1 C3 0.020
253 plan-1 O2 0.020
253 plan-1 C23 0.020
253 plan-1 C4 0.020
253 plan-1 C22 0.020
253 plan-1 O24 0.020
253 plan-1 C21 0.020
253 plan-1 H22 0.020
253 plan-1 C11 0.020
253 plan-1 C5 0.020
253 plan-1 C7 0.020
253 plan-1 N6 0.020
253 plan-1 C12 0.020
253 plan-1 C8 0.020
253 plan-1 N20 0.020
253 plan-1 C9 0.020
253 plan-1 C19 0.020
253 plan-1 C13 0.020
253 plan-1 C17 0.020
253 plan-1 C15 0.020
253 plan-1 C14 0.020
253 plan-1 C18 0.020
253 plan-1 N16 0.020
253 plan-1 H14 0.020
253 plan-1 H13 0.020
253 plan-1 N1 0.020
253 plan-1 H7 0.020
253 plan-1 H4 0.020
253 plan-1 H162 0.020
253 plan-1 H161 0.020
253 plan-1 HN11 0.020
253 plan-1 HN12 0.020
253 plan-2 N16 0.020
253 plan-2 C15 0.020
253 plan-2 H161 0.020
253 plan-2 H162 0.020
253 plan-3 N1 0.020
253 plan-3 C9 0.020
253 plan-3 HN11 0.020
253 plan-3 HN12 0.020
# ------------------------------------------------------
|
