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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
D3G D3G '(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAM' non-polymer 23 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D3G
#
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
D3G N_2 N NH2 0.000 0.000 0.000 0.000
D3G H_21 H H 0.000 -0.337 -0.230 0.927
D3G H_22 H H 0.000 0.980 -0.135 -0.220
D3G C10 C CH2 0.000 -0.923 0.524 -1.015
D3G H101 H H 0.000 -0.938 -0.149 -1.875
D3G H102 H H 0.000 -0.588 1.513 -1.334
D3G C_9 C CR5 0.000 -2.309 0.626 -0.430
D3G C_8 C CR15 0.000 -2.813 1.696 0.211
D3G H_8 H H 0.000 -2.303 2.633 0.401
D3G C_7 C CR15 0.000 -4.131 1.369 0.589
D3G H_7 H H 0.000 -4.829 2.005 1.119
D3G O_1 O O2 0.000 -3.242 -0.340 -0.456
D3G C_6 C CR5 0.000 -4.356 0.098 0.160
D3G C_5 C CR6 0.000 -5.607 -0.669 0.339
D3G C_1 C CR16 0.000 -5.567 -2.032 0.658
D3G H_1 H H 0.000 -4.622 -2.546 0.780
D3G C_4 C CR16 0.000 -6.848 -0.045 0.198
D3G H_4 H H 0.000 -6.894 1.011 -0.039
D3G N_1 N NRD6 0.000 -7.963 -0.730 0.351
D3G C_3 C CR16 0.000 -7.955 -2.014 0.652
D3G H_3 H H 0.000 -8.895 -2.538 0.774
D3G C_2 C CR16 0.000 -6.767 -2.704 0.814
D3G H_2 H H 0.000 -6.775 -3.758 1.060
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
D3G N_2 n/a C10 START
D3G H_21 N_2 . .
D3G H_22 N_2 . .
D3G C10 N_2 C_9 .
D3G H101 C10 . .
D3G H102 C10 . .
D3G C_9 C10 O_1 .
D3G C_8 C_9 C_7 .
D3G H_8 C_8 . .
D3G C_7 C_8 H_7 .
D3G H_7 C_7 . .
D3G O_1 C_9 C_6 .
D3G C_6 O_1 C_5 .
D3G C_5 C_6 C_4 .
D3G C_1 C_5 H_1 .
D3G H_1 C_1 . .
D3G C_4 C_5 N_1 .
D3G H_4 C_4 . .
D3G N_1 C_4 C_3 .
D3G C_3 N_1 C_2 .
D3G H_3 C_3 . .
D3G C_2 C_3 H_2 .
D3G H_2 C_2 . END
D3G C_1 C_2 . ADD
D3G C_6 C_7 . 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
D3G C_1 C_2 single 1.390 0.020
D3G C_1 C_5 double 1.390 0.020
D3G H_1 C_1 single 1.083 0.020
D3G C_2 C_3 double 1.390 0.020
D3G H_2 C_2 single 1.083 0.020
D3G C_3 N_1 single 1.337 0.020
D3G H_3 C_3 single 1.083 0.020
D3G N_1 C_4 double 1.337 0.020
D3G C_4 C_5 single 1.390 0.020
D3G H_4 C_4 single 1.083 0.020
D3G C_5 C_6 single 1.490 0.020
D3G C_6 C_7 double 1.387 0.020
D3G C_6 O_1 single 1.370 0.020
D3G C_7 C_8 single 1.380 0.020
D3G H_7 C_7 single 1.083 0.020
D3G C_8 C_9 double 1.387 0.020
D3G H_8 C_8 single 1.083 0.020
D3G O_1 C_9 single 1.370 0.020
D3G C_9 C10 single 1.510 0.020
D3G C10 N_2 single 1.450 0.020
D3G H101 C10 single 1.092 0.020
D3G H102 C10 single 1.092 0.020
D3G H_21 N_2 single 1.010 0.020
D3G H_22 N_2 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
D3G H_21 N_2 H_22 120.000 3.000
D3G H_21 N_2 C10 120.000 3.000
D3G H_22 N_2 C10 120.000 3.000
D3G N_2 C10 H101 109.470 3.000
D3G N_2 C10 H102 109.470 3.000
D3G N_2 C10 C_9 109.500 3.000
D3G H101 C10 H102 107.900 3.000
D3G H101 C10 C_9 109.470 3.000
D3G H102 C10 C_9 109.470 3.000
D3G C10 C_9 C_8 126.000 3.000
D3G C10 C_9 O_1 126.000 3.000
D3G C_8 C_9 O_1 108.000 3.000
D3G C_9 C_8 H_8 126.000 3.000
D3G C_9 C_8 C_7 108.000 3.000
D3G H_8 C_8 C_7 126.000 3.000
D3G C_8 C_7 H_7 126.000 3.000
D3G C_8 C_7 C_6 108.000 3.000
D3G H_7 C_7 C_6 126.000 3.000
D3G C_9 O_1 C_6 108.000 3.000
D3G O_1 C_6 C_5 126.000 3.000
D3G O_1 C_6 C_7 108.000 3.000
D3G C_5 C_6 C_7 126.000 3.000
D3G C_6 C_5 C_1 120.000 3.000
D3G C_6 C_5 C_4 120.000 3.000
D3G C_1 C_5 C_4 120.000 3.000
D3G C_5 C_1 H_1 120.000 3.000
D3G C_5 C_1 C_2 120.000 3.000
D3G H_1 C_1 C_2 120.000 3.000
D3G C_5 C_4 H_4 120.000 3.000
D3G C_5 C_4 N_1 120.000 3.000
D3G H_4 C_4 N_1 120.000 3.000
D3G C_4 N_1 C_3 120.000 3.000
D3G N_1 C_3 H_3 120.000 3.000
D3G N_1 C_3 C_2 120.000 3.000
D3G H_3 C_3 C_2 120.000 3.000
D3G C_3 C_2 H_2 120.000 3.000
D3G C_3 C_2 C_1 120.000 3.000
D3G H_2 C_2 C_1 120.000 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
D3G var_1 H_22 N_2 C10 C_9 179.980 20.000 1
D3G var_2 N_2 C10 C_9 O_1 -89.985 20.000 2
D3G CONST_1 C10 C_9 C_8 C_7 180.000 0.000 0
D3G CONST_2 C_9 C_8 C_7 C_6 0.000 0.000 0
D3G CONST_3 C10 C_9 O_1 C_6 180.000 0.000 0
D3G CONST_4 C_9 O_1 C_6 C_5 180.000 0.000 0
D3G CONST_5 O_1 C_6 C_7 C_8 0.000 0.000 0
D3G var_3 O_1 C_6 C_5 C_4 -140.285 20.000 1
D3G CONST_6 C_6 C_5 C_1 C_2 180.000 0.000 0
D3G CONST_7 C_5 C_1 C_2 C_3 0.000 0.000 0
D3G CONST_8 C_6 C_5 C_4 N_1 180.000 0.000 0
D3G CONST_9 C_5 C_4 N_1 C_3 0.000 0.000 0
D3G CONST_10 C_4 N_1 C_3 C_2 0.000 0.000 0
D3G CONST_11 N_1 C_3 C_2 C_1 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
D3G plan-1 C_1 0.020
D3G plan-1 C_2 0.020
D3G plan-1 C_5 0.020
D3G plan-1 H_1 0.020
D3G plan-1 C_3 0.020
D3G plan-1 N_1 0.020
D3G plan-1 C_4 0.020
D3G plan-1 H_2 0.020
D3G plan-1 H_3 0.020
D3G plan-1 H_4 0.020
D3G plan-1 C_6 0.020
D3G plan-2 C_6 0.020
D3G plan-2 C_5 0.020
D3G plan-2 C_7 0.020
D3G plan-2 O_1 0.020
D3G plan-2 C_8 0.020
D3G plan-2 C_9 0.020
D3G plan-2 H_7 0.020
D3G plan-2 H_8 0.020
D3G plan-2 C10 0.020
D3G plan-3 N_2 0.020
D3G plan-3 C10 0.020
D3G plan-3 H_21 0.020
D3G plan-3 H_22 0.020
# ------------------------------------------------------
|
