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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
TRR TRR '2,4-DIAMINO-5-(3,4,5-TRIMETHOXY-BENZ' non-polymer 40 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TRR
#
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
TRR N4 N NH2 0.000 0.000 0.000 0.000
TRR H41 H H 0.000 0.716 -0.521 0.498
TRR H42 H H 0.000 -0.454 -0.431 -0.800
TRR C4 C CR6 0.000 -0.352 1.277 0.405
TRR N3 N NRD6 0.000 0.242 1.841 1.453
TRR C2 C CR6 0.000 -0.094 3.061 1.842
TRR N2 N NH2 0.000 0.541 3.617 2.939
TRR H22 H H 0.000 1.256 3.097 3.440
TRR H21 H H 0.000 0.300 4.551 3.256
TRR C5 C CR6 0.000 -1.329 1.995 -0.287
TRR C6 C CR16 0.000 -1.649 3.265 0.154
TRR H6 H H 0.000 -2.407 3.847 -0.358
TRR N1 N NR16 1.000 -1.021 3.763 1.207
TRR H1 H H 0.000 -1.258 4.719 1.541
TRR C7 C CH2 0.000 -2.025 1.395 -1.482
TRR H71 H H 0.000 -1.319 0.776 -2.040
TRR H72 H H 0.000 -2.394 2.196 -2.126
TRR C11 C CR6 0.000 -3.182 0.549 -1.018
TRR C16 C CR16 0.000 -2.989 -0.792 -0.747
TRR H16 H H 0.000 -2.007 -1.232 -0.868
TRR C15 C CR6 0.000 -4.051 -1.576 -0.320
TRR O15 O O2 0.000 -3.859 -2.895 -0.053
TRR C19 C CH3 0.000 -2.480 -3.172 -0.303
TRR H193 H H 0.000 -2.254 -2.957 -1.315
TRR H192 H H 0.000 -1.879 -2.571 0.328
TRR H191 H H 0.000 -2.284 -4.194 -0.107
TRR C14 C CR6 0.000 -5.309 -1.008 -0.159
TRR O14 O O2 0.000 -6.354 -1.773 0.261
TRR C18 C CH3 0.000 -6.369 -1.704 1.689
TRR H183 H H 0.000 -5.453 -2.076 2.070
TRR H182 H H 0.000 -6.493 -0.697 1.993
TRR H181 H H 0.000 -7.170 -2.287 2.063
TRR C13 C CR6 0.000 -5.500 0.340 -0.438
TRR C12 C CR16 0.000 -4.433 1.116 -0.865
TRR H12 H H 0.000 -4.580 2.168 -1.078
TRR O13 O O2 0.000 -6.731 0.899 -0.287
TRR C17 C CH3 0.000 -6.604 2.278 -0.640
TRR H173 H H 0.000 -6.275 2.357 -1.644
TRR H172 H H 0.000 -7.543 2.757 -0.537
TRR H171 H H 0.000 -5.899 2.743 0.000
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
TRR N4 n/a C4 START
TRR H41 N4 . .
TRR H42 N4 . .
TRR C4 N4 C5 .
TRR N3 C4 C2 .
TRR C2 N3 N2 .
TRR N2 C2 H21 .
TRR H22 N2 . .
TRR H21 N2 . .
TRR C5 C4 C7 .
TRR C6 C5 N1 .
TRR H6 C6 . .
TRR N1 C6 H1 .
TRR H1 N1 . .
TRR C7 C5 C11 .
TRR H71 C7 . .
TRR H72 C7 . .
TRR C11 C7 C16 .
TRR C16 C11 C15 .
TRR H16 C16 . .
TRR C15 C16 C14 .
TRR O15 C15 C19 .
TRR C19 O15 H191 .
TRR H193 C19 . .
TRR H192 C19 . .
TRR H191 C19 . .
TRR C14 C15 C13 .
TRR O14 C14 C18 .
TRR C18 O14 H181 .
TRR H183 C18 . .
TRR H182 C18 . .
TRR H181 C18 . .
TRR C13 C14 O13 .
TRR C12 C13 H12 .
TRR H12 C12 . .
TRR O13 C13 C17 .
TRR C17 O13 H171 .
TRR H173 C17 . .
TRR H172 C17 . .
TRR H171 C17 . END
TRR N1 C2 . ADD
TRR C11 C12 . 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
TRR N1 C2 double 1.337 0.020
TRR N1 C6 single 1.337 0.020
TRR H1 N1 single 1.040 0.020
TRR N2 C2 single 1.355 0.020
TRR C2 N3 single 1.350 0.020
TRR H21 N2 single 1.010 0.020
TRR H22 N2 single 1.010 0.020
TRR N3 C4 double 1.350 0.020
TRR C4 N4 single 1.355 0.020
TRR C5 C4 single 1.487 0.020
TRR H41 N4 single 1.010 0.020
TRR H42 N4 single 1.010 0.020
TRR C6 C5 double 1.390 0.020
TRR C7 C5 single 1.511 0.020
TRR H6 C6 single 1.083 0.020
TRR C11 C7 single 1.511 0.020
TRR H71 C7 single 1.092 0.020
TRR H72 C7 single 1.092 0.020
TRR C11 C12 double 1.390 0.020
TRR C16 C11 single 1.390 0.020
TRR C12 C13 single 1.390 0.020
TRR H12 C12 single 1.083 0.020
TRR C13 C14 double 1.487 0.020
TRR O13 C13 single 1.370 0.020
TRR C14 C15 single 1.487 0.020
TRR O14 C14 single 1.370 0.020
TRR C15 C16 double 1.390 0.020
TRR O15 C15 single 1.370 0.020
TRR H16 C16 single 1.083 0.020
TRR C17 O13 single 1.426 0.020
TRR C18 O14 single 1.426 0.020
TRR C19 O15 single 1.426 0.020
TRR H171 C17 single 1.059 0.020
TRR H172 C17 single 1.059 0.020
TRR H173 C17 single 1.059 0.020
TRR H181 C18 single 1.059 0.020
TRR H182 C18 single 1.059 0.020
TRR H183 C18 single 1.059 0.020
TRR H191 C19 single 1.059 0.020
TRR H192 C19 single 1.059 0.020
TRR H193 C19 single 1.059 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
TRR H41 N4 H42 120.000 3.000
TRR H41 N4 C4 120.000 3.000
TRR H42 N4 C4 120.000 3.000
TRR N4 C4 N3 120.000 3.000
TRR N4 C4 C5 120.000 3.000
TRR N3 C4 C5 120.000 3.000
TRR C4 N3 C2 120.000 3.000
TRR N3 C2 N2 120.000 3.000
TRR N3 C2 N1 120.000 3.000
TRR N2 C2 N1 120.000 3.000
TRR C2 N2 H22 120.000 3.000
TRR C2 N2 H21 120.000 3.000
TRR H22 N2 H21 120.000 3.000
TRR C4 C5 C6 120.000 3.000
TRR C4 C5 C7 120.000 3.000
TRR C6 C5 C7 120.000 3.000
TRR C5 C6 H6 120.000 3.000
TRR C5 C6 N1 120.000 3.000
TRR H6 C6 N1 120.000 3.000
TRR C6 N1 H1 120.000 3.000
TRR C6 N1 C2 120.000 3.000
TRR H1 N1 C2 120.000 3.000
TRR C5 C7 H71 109.470 3.000
TRR C5 C7 H72 109.470 3.000
TRR C5 C7 C11 109.470 3.000
TRR H71 C7 H72 107.900 3.000
TRR H71 C7 C11 109.470 3.000
TRR H72 C7 C11 109.470 3.000
TRR C7 C11 C16 120.000 3.000
TRR C7 C11 C12 120.000 3.000
TRR C16 C11 C12 120.000 3.000
TRR C11 C16 H16 120.000 3.000
TRR C11 C16 C15 120.000 3.000
TRR H16 C16 C15 120.000 3.000
TRR C16 C15 O15 120.000 3.000
TRR C16 C15 C14 120.000 3.000
TRR O15 C15 C14 120.000 3.000
TRR C15 O15 C19 120.000 3.000
TRR O15 C19 H193 109.470 3.000
TRR O15 C19 H192 109.470 3.000
TRR O15 C19 H191 109.470 3.000
TRR H193 C19 H192 109.470 3.000
TRR H193 C19 H191 109.470 3.000
TRR H192 C19 H191 109.470 3.000
TRR C15 C14 O14 120.000 3.000
TRR C15 C14 C13 120.000 3.000
TRR O14 C14 C13 120.000 3.000
TRR C14 O14 C18 120.000 3.000
TRR O14 C18 H183 109.470 3.000
TRR O14 C18 H182 109.470 3.000
TRR O14 C18 H181 109.470 3.000
TRR H183 C18 H182 109.470 3.000
TRR H183 C18 H181 109.470 3.000
TRR H182 C18 H181 109.470 3.000
TRR C14 C13 C12 120.000 3.000
TRR C14 C13 O13 120.000 3.000
TRR C12 C13 O13 120.000 3.000
TRR C13 C12 H12 120.000 3.000
TRR C13 C12 C11 120.000 3.000
TRR H12 C12 C11 120.000 3.000
TRR C13 O13 C17 120.000 3.000
TRR O13 C17 H173 109.470 3.000
TRR O13 C17 H172 109.470 3.000
TRR O13 C17 H171 109.470 3.000
TRR H173 C17 H172 109.470 3.000
TRR H173 C17 H171 109.470 3.000
TRR H172 C17 H171 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
TRR CONST_1 H42 N4 C4 C5 -0.525 0.000 0
TRR CONST_2 N4 C4 N3 C2 180.000 0.000 0
TRR CONST_3 C4 N3 C2 N2 180.000 0.000 0
TRR CONST_4 N3 C2 N2 H21 -179.955 0.000 0
TRR CONST_5 N4 C4 C5 C7 0.000 0.000 0
TRR CONST_6 C4 C5 C6 N1 0.000 0.000 0
TRR CONST_7 C5 C6 N1 C2 0.000 0.000 0
TRR CONST_8 C6 N1 C2 N3 0.000 0.000 0
TRR var_1 C4 C5 C7 C11 84.671 20.000 2
TRR var_2 C5 C7 C11 C16 -89.955 20.000 2
TRR CONST_9 C7 C11 C12 C13 180.000 0.000 0
TRR CONST_10 C7 C11 C16 C15 180.000 0.000 0
TRR CONST_11 C11 C16 C15 C14 0.000 0.000 0
TRR var_3 C16 C15 O15 C19 -0.027 20.000 1
TRR var_4 C15 O15 C19 H191 -179.994 20.000 1
TRR CONST_12 C16 C15 C14 C13 0.000 0.000 0
TRR var_5 C15 C14 O14 C18 90.009 20.000 1
TRR var_6 C14 O14 C18 H181 179.967 20.000 1
TRR CONST_13 C15 C14 C13 O13 180.000 0.000 0
TRR CONST_14 C14 C13 C12 C11 0.000 0.000 0
TRR var_7 C14 C13 O13 C17 179.702 20.000 1
TRR var_8 C13 O13 C17 H171 -60.033 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
TRR plan-1 N1 0.020
TRR plan-1 C2 0.020
TRR plan-1 C6 0.020
TRR plan-1 H1 0.020
TRR plan-1 N3 0.020
TRR plan-1 C4 0.020
TRR plan-1 C5 0.020
TRR plan-1 N2 0.020
TRR plan-1 N4 0.020
TRR plan-1 C7 0.020
TRR plan-1 H6 0.020
TRR plan-1 H22 0.020
TRR plan-1 H21 0.020
TRR plan-1 H41 0.020
TRR plan-1 H42 0.020
TRR plan-2 N2 0.020
TRR plan-2 C2 0.020
TRR plan-2 H21 0.020
TRR plan-2 H22 0.020
TRR plan-3 N4 0.020
TRR plan-3 C4 0.020
TRR plan-3 H41 0.020
TRR plan-3 H42 0.020
TRR plan-4 C11 0.020
TRR plan-4 C7 0.020
TRR plan-4 C12 0.020
TRR plan-4 C16 0.020
TRR plan-4 C13 0.020
TRR plan-4 C14 0.020
TRR plan-4 C15 0.020
TRR plan-4 H12 0.020
TRR plan-4 O13 0.020
TRR plan-4 O14 0.020
TRR plan-4 O15 0.020
TRR plan-4 H16 0.020
# ------------------------------------------------------
|
