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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
GAS GAS '. ' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAS
#
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
GAS N7B N NS 0.000 0.000 0.000 0.000
GAS C7B C CSP 0.000 -1.018 0.138 0.487
GAS C4B C CR6 0.000 -2.300 0.311 1.100
GAS C3B C CR16 0.000 -3.415 -0.362 0.593
GAS H3B H H 0.000 -3.310 -1.015 -0.265
GAS C2B C CR16 0.000 -4.646 -0.194 1.186
GAS H2B H H 0.000 -5.510 -0.715 0.794
GAS C5B C CR16 0.000 -2.440 1.152 2.207
GAS H5B H H 0.000 -1.577 1.670 2.606
GAS C6B C CR16 0.000 -3.675 1.320 2.791
GAS H6B H H 0.000 -3.786 1.979 3.643
GAS C1B C CR6 0.000 -4.782 0.644 2.288
GAS N11 N NH1 0.000 -6.030 0.813 2.884
GAS HN1 H H 0.000 -6.855 0.423 2.450
GAS C8 C C 0.000 -6.140 1.511 4.066
GAS N8 N N 0.000 -6.984 2.498 4.164
GAS C9 C CH2 0.000 -7.885 2.804 3.051
GAS H91 H H 0.000 -7.641 2.164 2.200
GAS H92 H H 0.000 -7.766 3.850 2.765
GAS C10 C C 0.000 -9.310 2.557 3.475
GAS O2 O OC -0.500 -10.246 2.757 2.670
GAS O1 O OC -0.500 -9.556 2.152 4.633
GAS N7 N NH1 0.000 -5.357 1.166 5.143
GAS HN7 H H 0.000 -4.715 0.389 5.073
GAS C7 C CH1 0.000 -5.456 1.925 6.392
GAS H7 H H 0.000 -6.475 2.322 6.500
GAS C6 C CR6 0.000 -5.142 1.019 7.555
GAS C5 C CR16 0.000 -5.861 1.130 8.731
GAS H5 H H 0.000 -6.647 1.870 8.817
GAS C4 C CR16 0.000 -5.577 0.297 9.797
GAS H4 H H 0.000 -6.144 0.379 10.716
GAS C3 C CR16 0.000 -4.568 -0.641 9.689
GAS H3 H H 0.000 -4.343 -1.292 10.525
GAS C2 C CR16 0.000 -3.845 -0.749 8.516
GAS H2 H H 0.000 -3.054 -1.483 8.432
GAS C1 C CR16 0.000 -4.133 0.082 7.449
GAS H1 H H 0.000 -3.567 -0.002 6.529
GAS C1A C CR6 0.000 -4.472 3.065 6.365
GAS C6A C CR16 0.000 -3.175 2.849 5.940
GAS H6A H H 0.000 -2.865 1.859 5.630
GAS C5A C CR16 0.000 -2.274 3.898 5.911
GAS H5A H H 0.000 -1.259 3.730 5.572
GAS C4A C CR16 0.000 -2.668 5.159 6.314
GAS H4A H H 0.000 -1.961 5.979 6.294
GAS C3A C CR16 0.000 -3.964 5.374 6.744
GAS H3A H H 0.000 -4.272 6.362 7.062
GAS C2A C CR16 0.000 -4.867 4.327 6.769
GAS H2A H H 0.000 -5.882 4.495 7.106
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
GAS N7B n/a C7B START
GAS C7B N7B C4B .
GAS C4B C7B C5B .
GAS C3B C4B C2B .
GAS H3B C3B . .
GAS C2B C3B H2B .
GAS H2B C2B . .
GAS C5B C4B C6B .
GAS H5B C5B . .
GAS C6B C5B C1B .
GAS H6B C6B . .
GAS C1B C6B N11 .
GAS N11 C1B C8 .
GAS HN1 N11 . .
GAS C8 N11 N7 .
GAS N8 C8 C9 .
GAS C9 N8 C10 .
GAS H91 C9 . .
GAS H92 C9 . .
GAS C10 C9 O1 .
GAS O2 C10 . .
GAS O1 C10 . .
GAS N7 C8 C7 .
GAS HN7 N7 . .
GAS C7 N7 C1A .
GAS H7 C7 . .
GAS C6 C7 C1 .
GAS C5 C6 C4 .
GAS H5 C5 . .
GAS C4 C5 C3 .
GAS H4 C4 . .
GAS C3 C4 C2 .
GAS H3 C3 . .
GAS C2 C3 H2 .
GAS H2 C2 . .
GAS C1 C6 H1 .
GAS H1 C1 . .
GAS C1A C7 C6A .
GAS C6A C1A C5A .
GAS H6A C6A . .
GAS C5A C6A C4A .
GAS H5A C5A . .
GAS C4A C5A C3A .
GAS H4A C4A . .
GAS C3A C4A C2A .
GAS H3A C3A . .
GAS C2A C3A H2A .
GAS H2A C2A . END
GAS C1 C2 . ADD
GAS C1A C2A . ADD
GAS C1B C2B . 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
GAS C1 C2 single 1.390 0.020
GAS C1 C6 double 1.390 0.020
GAS H1 C1 single 1.083 0.020
GAS C2 C3 double 1.390 0.020
GAS H2 C2 single 1.083 0.020
GAS C3 C4 single 1.390 0.020
GAS H3 C3 single 1.083 0.020
GAS C4 C5 double 1.390 0.020
GAS H4 C4 single 1.083 0.020
GAS C5 C6 single 1.390 0.020
GAS H5 C5 single 1.083 0.020
GAS C6 C7 single 1.480 0.020
GAS C7 N7 single 1.450 0.020
GAS C1A C7 single 1.480 0.020
GAS H7 C7 single 1.099 0.020
GAS N7 C8 single 1.330 0.020
GAS HN7 N7 single 1.010 0.020
GAS C1A C2A double 1.390 0.020
GAS C6A C1A single 1.390 0.020
GAS C2A C3A single 1.390 0.020
GAS H2A C2A single 1.083 0.020
GAS C3A C4A double 1.390 0.020
GAS H3A C3A single 1.083 0.020
GAS C4A C5A single 1.390 0.020
GAS H4A C4A single 1.083 0.020
GAS C5A C6A double 1.390 0.020
GAS H5A C5A single 1.083 0.020
GAS H6A C6A single 1.083 0.020
GAS N8 C8 double 1.260 0.020
GAS C8 N11 single 1.330 0.020
GAS C9 N8 single 1.455 0.020
GAS C10 C9 single 1.510 0.020
GAS H91 C9 single 1.092 0.020
GAS H92 C9 single 1.092 0.020
GAS O1 C10 deloc 1.250 0.020
GAS O2 C10 deloc 1.250 0.020
GAS N11 C1B single 1.350 0.020
GAS HN1 N11 single 1.010 0.020
GAS C1B C2B single 1.390 0.020
GAS C1B C6B double 1.390 0.020
GAS C2B C3B double 1.390 0.020
GAS H2B C2B single 1.083 0.020
GAS C3B C4B single 1.390 0.020
GAS H3B C3B single 1.083 0.020
GAS C4B C7B single 1.285 0.020
GAS C5B C4B double 1.390 0.020
GAS C7B N7B triple 1.158 0.020
GAS C6B C5B single 1.390 0.020
GAS H5B C5B single 1.083 0.020
GAS H6B C6B 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
GAS N7B C7B C4B 180.000 3.000
GAS C7B C4B C3B 120.000 3.000
GAS C7B C4B C5B 120.000 3.000
GAS C3B C4B C5B 120.000 3.000
GAS C4B C3B H3B 120.000 3.000
GAS C4B C3B C2B 120.000 3.000
GAS H3B C3B C2B 120.000 3.000
GAS C3B C2B H2B 120.000 3.000
GAS C3B C2B C1B 120.000 3.000
GAS H2B C2B C1B 120.000 3.000
GAS C4B C5B H5B 120.000 3.000
GAS C4B C5B C6B 120.000 3.000
GAS H5B C5B C6B 120.000 3.000
GAS C5B C6B H6B 120.000 3.000
GAS C5B C6B C1B 120.000 3.000
GAS H6B C6B C1B 120.000 3.000
GAS C6B C1B N11 120.000 3.000
GAS C6B C1B C2B 120.000 3.000
GAS N11 C1B C2B 120.000 3.000
GAS C1B N11 HN1 120.000 3.000
GAS C1B N11 C8 120.000 3.000
GAS HN1 N11 C8 120.000 3.000
GAS N11 C8 N8 120.000 3.000
GAS N11 C8 N7 120.000 3.000
GAS N8 C8 N7 120.000 3.000
GAS C8 N8 C9 127.000 3.000
GAS N8 C9 H91 109.470 3.000
GAS N8 C9 H92 109.470 3.000
GAS N8 C9 C10 109.500 3.000
GAS H91 C9 H92 107.900 3.000
GAS H91 C9 C10 109.470 3.000
GAS H92 C9 C10 109.470 3.000
GAS C9 C10 O2 118.500 3.000
GAS C9 C10 O1 118.500 3.000
GAS O2 C10 O1 123.000 3.000
GAS C8 N7 HN7 120.000 3.000
GAS C8 N7 C7 121.500 3.000
GAS HN7 N7 C7 118.500 3.000
GAS N7 C7 H7 108.550 3.000
GAS N7 C7 C6 109.470 3.000
GAS N7 C7 C1A 109.470 3.000
GAS H7 C7 C6 109.470 3.000
GAS H7 C7 C1A 109.470 3.000
GAS C6 C7 C1A 109.500 3.000
GAS C7 C6 C5 120.000 3.000
GAS C7 C6 C1 120.000 3.000
GAS C5 C6 C1 120.000 3.000
GAS C6 C5 H5 120.000 3.000
GAS C6 C5 C4 120.000 3.000
GAS H5 C5 C4 120.000 3.000
GAS C5 C4 H4 120.000 3.000
GAS C5 C4 C3 120.000 3.000
GAS H4 C4 C3 120.000 3.000
GAS C4 C3 H3 120.000 3.000
GAS C4 C3 C2 120.000 3.000
GAS H3 C3 C2 120.000 3.000
GAS C3 C2 H2 120.000 3.000
GAS C3 C2 C1 120.000 3.000
GAS H2 C2 C1 120.000 3.000
GAS C6 C1 H1 120.000 3.000
GAS C6 C1 C2 120.000 3.000
GAS H1 C1 C2 120.000 3.000
GAS C7 C1A C6A 120.000 3.000
GAS C7 C1A C2A 120.000 3.000
GAS C6A C1A C2A 120.000 3.000
GAS C1A C6A H6A 120.000 3.000
GAS C1A C6A C5A 120.000 3.000
GAS H6A C6A C5A 120.000 3.000
GAS C6A C5A H5A 120.000 3.000
GAS C6A C5A C4A 120.000 3.000
GAS H5A C5A C4A 120.000 3.000
GAS C5A C4A H4A 120.000 3.000
GAS C5A C4A C3A 120.000 3.000
GAS H4A C4A C3A 120.000 3.000
GAS C4A C3A H3A 120.000 3.000
GAS C4A C3A C2A 120.000 3.000
GAS H3A C3A C2A 120.000 3.000
GAS C3A C2A H2A 120.000 3.000
GAS C3A C2A C1A 120.000 3.000
GAS H2A C2A C1A 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
GAS var_1 N7B C7B C4B C5B 23.832 20.000 1
GAS CONST_1 C7B C4B C3B C2B 180.000 0.000 0
GAS CONST_2 C4B C3B C2B C1B 0.000 0.000 0
GAS CONST_3 C7B C4B C5B C6B 180.000 0.000 0
GAS CONST_4 C4B C5B C6B C1B 0.000 0.000 0
GAS CONST_5 C5B C6B C1B N11 180.000 0.000 0
GAS CONST_6 C6B C1B C2B C3B 0.000 0.000 0
GAS var_2 C6B C1B N11 C8 -8.098 20.000 1
GAS CONST_7 C1B N11 C8 N7 0.000 0.000 0
GAS CONST_8 N11 C8 N8 C9 0.000 0.000 0
GAS var_3 C8 N8 C9 C10 114.805 20.000 1
GAS var_4 N8 C9 C10 O1 0.063 20.000 3
GAS CONST_9 N11 C8 N7 C7 180.000 0.000 0
GAS var_5 C8 N7 C7 C1A -90.072 20.000 3
GAS var_6 N7 C7 C6 C1 39.227 20.000 1
GAS CONST_10 C7 C6 C5 C4 180.000 0.000 0
GAS CONST_11 C6 C5 C4 C3 0.000 0.000 0
GAS CONST_12 C5 C4 C3 C2 0.000 0.000 0
GAS CONST_13 C4 C3 C2 C1 0.000 0.000 0
GAS CONST_14 C7 C6 C1 C2 180.000 0.000 0
GAS CONST_15 C6 C1 C2 C3 0.000 0.000 0
GAS var_7 N7 C7 C1A C6A -45.420 20.000 1
GAS CONST_16 C7 C1A C2A C3A 180.000 0.000 0
GAS CONST_17 C7 C1A C6A C5A 180.000 0.000 0
GAS CONST_18 C1A C6A C5A C4A 0.000 0.000 0
GAS CONST_19 C6A C5A C4A C3A 0.000 0.000 0
GAS CONST_20 C5A C4A C3A C2A 0.000 0.000 0
GAS CONST_21 C4A C3A C2A C1A 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
GAS chir_01 C7 C6 N7 C1A positiv
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
GAS plan-1 C1 0.020
GAS plan-1 C2 0.020
GAS plan-1 C6 0.020
GAS plan-1 H1 0.020
GAS plan-1 C3 0.020
GAS plan-1 C4 0.020
GAS plan-1 C5 0.020
GAS plan-1 H2 0.020
GAS plan-1 H3 0.020
GAS plan-1 H4 0.020
GAS plan-1 H5 0.020
GAS plan-1 C7 0.020
GAS plan-2 N7 0.020
GAS plan-2 C7 0.020
GAS plan-2 C8 0.020
GAS plan-2 HN7 0.020
GAS plan-3 C1A 0.020
GAS plan-3 C7 0.020
GAS plan-3 C2A 0.020
GAS plan-3 C6A 0.020
GAS plan-3 C3A 0.020
GAS plan-3 C4A 0.020
GAS plan-3 C5A 0.020
GAS plan-3 H2A 0.020
GAS plan-3 H3A 0.020
GAS plan-3 H4A 0.020
GAS plan-3 H5A 0.020
GAS plan-3 H6A 0.020
GAS plan-4 C8 0.020
GAS plan-4 N7 0.020
GAS plan-4 N8 0.020
GAS plan-4 N11 0.020
GAS plan-4 C9 0.020
GAS plan-4 HN7 0.020
GAS plan-4 HN1 0.020
GAS plan-5 C10 0.020
GAS plan-5 C9 0.020
GAS plan-5 O1 0.020
GAS plan-5 O2 0.020
GAS plan-6 N11 0.020
GAS plan-6 C8 0.020
GAS plan-6 C1B 0.020
GAS plan-6 HN1 0.020
GAS plan-7 C1B 0.020
GAS plan-7 N11 0.020
GAS plan-7 C2B 0.020
GAS plan-7 C6B 0.020
GAS plan-7 C3B 0.020
GAS plan-7 C4B 0.020
GAS plan-7 C5B 0.020
GAS plan-7 H2B 0.020
GAS plan-7 H3B 0.020
GAS plan-7 C7B 0.020
GAS plan-7 H5B 0.020
GAS plan-7 H6B 0.020
GAS plan-7 HN1 0.020
# ------------------------------------------------------
|
