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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
278 278 '1-(1-methyl-1H-pyrrol-2-yl)methanami' non-polymer 18 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_278
#
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
278 N8 N NH2 0.000 0.000 0.000 0.000
278 H81 H H 0.000 -0.067 0.025 -1.011
278 H82 H H 0.000 0.893 0.179 0.444
278 C7 C CH2 0.000 -1.187 -0.292 0.814
278 H71 H H 0.000 -1.387 0.551 1.479
278 H72 H H 0.000 -1.006 -1.189 1.410
278 C6 C CR5 0.000 -2.373 -0.516 -0.088
278 N2 N NR5 0.000 -3.181 0.454 -0.602
278 C1 C CH3 0.000 -3.041 1.893 -0.368
278 H13 H H 0.000 -2.021 2.122 -0.207
278 H12 H H 0.000 -3.395 2.419 -1.214
278 H11 H H 0.000 -3.607 2.165 0.483
278 C5 C CR15 0.000 -2.820 -1.712 -0.523
278 H5 H H 0.000 -2.396 -2.680 -0.286
278 C4 C CR15 0.000 -3.939 -1.471 -1.344
278 H4 H H 0.000 -4.531 -2.218 -1.857
278 C3 C CR15 0.000 -4.137 -0.136 -1.374
278 H3 H H 0.000 -4.920 0.377 -1.918
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
278 N8 n/a C7 START
278 H81 N8 . .
278 H82 N8 . .
278 C7 N8 C6 .
278 H71 C7 . .
278 H72 C7 . .
278 C6 C7 C5 .
278 N2 C6 C1 .
278 C1 N2 H11 .
278 H13 C1 . .
278 H12 C1 . .
278 H11 C1 . .
278 C5 C6 C4 .
278 H5 C5 . .
278 C4 C5 C3 .
278 H4 C4 . .
278 C3 C4 H3 .
278 H3 C3 . END
278 N2 C3 . 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
278 C1 N2 single 1.485 0.020
278 N2 C3 single 1.337 0.020
278 N2 C6 single 1.337 0.020
278 C3 C4 double 1.380 0.020
278 C4 C5 single 1.380 0.020
278 C5 C6 double 1.387 0.020
278 C6 C7 single 1.510 0.020
278 C7 N8 single 1.450 0.020
278 H11 C1 single 1.059 0.020
278 H12 C1 single 1.059 0.020
278 H13 C1 single 1.059 0.020
278 H3 C3 single 1.083 0.020
278 H4 C4 single 1.083 0.020
278 H5 C5 single 1.083 0.020
278 H71 C7 single 1.092 0.020
278 H72 C7 single 1.092 0.020
278 H81 N8 single 1.010 0.020
278 H82 N8 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
278 H81 N8 H82 120.000 3.000
278 H81 N8 C7 120.000 3.000
278 H82 N8 C7 120.000 3.000
278 N8 C7 H71 109.470 3.000
278 N8 C7 H72 109.470 3.000
278 N8 C7 C6 109.500 3.000
278 H71 C7 H72 107.900 3.000
278 H71 C7 C6 109.470 3.000
278 H72 C7 C6 109.470 3.000
278 C7 C6 N2 126.000 3.000
278 C7 C6 C5 126.000 3.000
278 N2 C6 C5 108.000 3.000
278 C6 N2 C1 126.000 3.000
278 C6 N2 C3 108.000 3.000
278 C1 N2 C3 126.000 3.000
278 N2 C1 H13 109.470 3.000
278 N2 C1 H12 109.470 3.000
278 N2 C1 H11 109.470 3.000
278 H13 C1 H12 109.470 3.000
278 H13 C1 H11 109.470 3.000
278 H12 C1 H11 109.470 3.000
278 C6 C5 H5 126.000 3.000
278 C6 C5 C4 108.000 3.000
278 H5 C5 C4 126.000 3.000
278 C5 C4 H4 126.000 3.000
278 C5 C4 C3 108.000 3.000
278 H4 C4 C3 126.000 3.000
278 C4 C3 H3 126.000 3.000
278 C4 C3 N2 108.000 3.000
278 H3 C3 N2 126.000 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
278 var_1 H82 N8 C7 C6 179.969 20.000 1
278 var_2 N8 C7 C6 C5 95.230 20.000 2
278 CONST_1 C7 C6 N2 C1 0.000 0.000 0
278 CONST_2 C6 N2 C3 C4 0.000 0.000 0
278 var_3 C6 N2 C1 H11 -90.334 20.000 1
278 CONST_3 C7 C6 C5 C4 180.000 0.000 0
278 CONST_4 C6 C5 C4 C3 0.000 0.000 0
278 CONST_5 C5 C4 C3 N2 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
278 plan-1 N2 0.020
278 plan-1 C1 0.020
278 plan-1 C3 0.020
278 plan-1 C6 0.020
278 plan-1 C4 0.020
278 plan-1 C5 0.020
278 plan-1 H3 0.020
278 plan-1 H4 0.020
278 plan-1 H5 0.020
278 plan-1 C7 0.020
278 plan-2 N8 0.020
278 plan-2 C7 0.020
278 plan-2 H81 0.020
278 plan-2 H82 0.020
# ------------------------------------------------------
|
