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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
MHC MHC '3-MERCAPTO-1-(1,3,4,9-TETRAHYDRO-B-C' non-polymer 34 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHC
#
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
MHC O5 O O 0.000 0.000 0.000 0.000
MHC C4 C C 0.000 -0.833 -0.381 -0.793
MHC C3 C CH2 0.000 -0.505 -0.431 -2.264
MHC H31 H H 0.000 -1.193 0.215 -2.812
MHC H32 H H 0.000 -0.606 -1.457 -2.624
MHC C2 C CH2 0.000 0.932 0.049 -2.482
MHC H21 H H 0.000 1.618 -0.598 -1.932
MHC H22 H H 0.000 1.031 1.074 -2.120
MHC S1 S SH1 0.000 1.326 -0.012 -4.251
MHC H1 H H 0.000 2.571 0.440 -4.132
MHC N6 N N 0.000 -2.052 -0.761 -0.362
MHC C11 C CH2 0.000 -3.080 -1.222 -1.310
MHC H111 H H 0.000 -3.186 -2.307 -1.255
MHC H112 H H 0.000 -2.811 -0.935 -2.329
MHC C10 C CR5 0.000 -4.383 -0.568 -0.929
MHC N12 N NR15 0.000 -5.536 -0.554 -1.666
MHC H12 H H 0.000 -5.658 -1.002 -2.597
MHC C13 C CR56 0.000 -6.504 0.138 -0.995
MHC C15 C CR16 0.000 -7.828 0.434 -1.310
MHC H15 H H 0.000 -8.277 0.103 -2.238
MHC C16 C CR16 0.000 -8.543 1.172 -0.382
MHC H16 H H 0.000 -9.576 1.419 -0.595
MHC C17 C CR16 0.000 -7.984 1.603 0.807
MHC H17 H H 0.000 -8.593 2.177 1.495
MHC C18 C CR16 0.000 -6.681 1.327 1.144
MHC H18 H H 0.000 -6.252 1.669 2.078
MHC C14 C CR56 0.000 -5.936 0.583 0.225
MHC C9 C CR5 0.000 -4.567 0.109 0.226
MHC C8 C CH2 0.000 -3.512 0.303 1.284
MHC H81 H H 0.000 -3.952 0.159 2.273
MHC H82 H H 0.000 -3.102 1.313 1.213
MHC C7 C CH2 0.000 -2.393 -0.720 1.068
MHC H72 H H 0.000 -2.729 -1.707 1.392
MHC H71 H H 0.000 -1.512 -0.430 1.645
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
MHC O5 n/a C4 START
MHC C4 O5 N6 .
MHC C3 C4 C2 .
MHC H31 C3 . .
MHC H32 C3 . .
MHC C2 C3 S1 .
MHC H21 C2 . .
MHC H22 C2 . .
MHC S1 C2 H1 .
MHC H1 S1 . .
MHC N6 C4 C11 .
MHC C11 N6 C10 .
MHC H111 C11 . .
MHC H112 C11 . .
MHC C10 C11 N12 .
MHC N12 C10 C13 .
MHC H12 N12 . .
MHC C13 N12 C15 .
MHC C15 C13 C16 .
MHC H15 C15 . .
MHC C16 C15 C17 .
MHC H16 C16 . .
MHC C17 C16 C18 .
MHC H17 C17 . .
MHC C18 C17 C14 .
MHC H18 C18 . .
MHC C14 C18 C9 .
MHC C9 C14 C8 .
MHC C8 C9 C7 .
MHC H81 C8 . .
MHC H82 C8 . .
MHC C7 C8 H71 .
MHC H72 C7 . .
MHC H71 C7 . END
MHC N6 C7 . ADD
MHC C9 C10 . ADD
MHC C14 C13 . 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
MHC S1 C2 single 1.810 0.020
MHC H1 S1 single 1.330 0.020
MHC C2 C3 single 1.524 0.020
MHC H21 C2 single 1.092 0.020
MHC H22 C2 single 1.092 0.020
MHC C3 C4 single 1.510 0.020
MHC H31 C3 single 1.092 0.020
MHC H32 C3 single 1.092 0.020
MHC C4 O5 double 1.220 0.020
MHC N6 C4 single 1.330 0.020
MHC N6 C7 single 1.455 0.020
MHC C11 N6 single 1.455 0.020
MHC C7 C8 single 1.524 0.020
MHC H71 C7 single 1.092 0.020
MHC H72 C7 single 1.092 0.020
MHC C8 C9 single 1.510 0.020
MHC H81 C8 single 1.092 0.020
MHC H82 C8 single 1.092 0.020
MHC C9 C10 double 1.490 0.020
MHC C9 C14 single 1.490 0.020
MHC C10 C11 single 1.510 0.020
MHC N12 C10 single 1.340 0.020
MHC H111 C11 single 1.092 0.020
MHC H112 C11 single 1.092 0.020
MHC C13 N12 single 1.340 0.020
MHC H12 N12 single 1.040 0.020
MHC C14 C13 double 1.490 0.020
MHC C14 C18 single 1.390 0.020
MHC C15 C13 single 1.390 0.020
MHC C16 C15 double 1.390 0.020
MHC H15 C15 single 1.083 0.020
MHC C18 C17 double 1.390 0.020
MHC H18 C18 single 1.083 0.020
MHC C17 C16 single 1.390 0.020
MHC H17 C17 single 1.083 0.020
MHC H16 C16 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
MHC O5 C4 C3 120.500 3.000
MHC O5 C4 N6 123.000 3.000
MHC C3 C4 N6 116.500 3.000
MHC C4 C3 H31 109.470 3.000
MHC C4 C3 H32 109.470 3.000
MHC C4 C3 C2 109.470 3.000
MHC H31 C3 H32 107.900 3.000
MHC H31 C3 C2 109.470 3.000
MHC H32 C3 C2 109.470 3.000
MHC C3 C2 H21 109.470 3.000
MHC C3 C2 H22 109.470 3.000
MHC C3 C2 S1 109.470 3.000
MHC H21 C2 H22 107.900 3.000
MHC H21 C2 S1 109.470 3.000
MHC H22 C2 S1 109.470 3.000
MHC C2 S1 H1 96.000 3.000
MHC C4 N6 C11 127.000 3.000
MHC C4 N6 C7 127.000 3.000
MHC C11 N6 C7 120.000 3.000
MHC N6 C11 H111 109.470 3.000
MHC N6 C11 H112 109.470 3.000
MHC N6 C11 C10 109.500 3.000
MHC H111 C11 H112 107.900 3.000
MHC H111 C11 C10 109.470 3.000
MHC H112 C11 C10 109.470 3.000
MHC C11 C10 N12 126.000 3.000
MHC C11 C10 C9 126.000 3.000
MHC N12 C10 C9 108.000 3.000
MHC C10 N12 H12 126.000 3.000
MHC C10 N12 C13 108.000 3.000
MHC H12 N12 C13 126.000 3.000
MHC N12 C13 C15 132.000 3.000
MHC N12 C13 C14 108.000 3.000
MHC C15 C13 C14 120.000 3.000
MHC C13 C15 H15 120.000 3.000
MHC C13 C15 C16 120.000 3.000
MHC H15 C15 C16 120.000 3.000
MHC C15 C16 H16 120.000 3.000
MHC C15 C16 C17 120.000 3.000
MHC H16 C16 C17 120.000 3.000
MHC C16 C17 H17 120.000 3.000
MHC C16 C17 C18 120.000 3.000
MHC H17 C17 C18 120.000 3.000
MHC C17 C18 H18 120.000 3.000
MHC C17 C18 C14 120.000 3.000
MHC H18 C18 C14 120.000 3.000
MHC C18 C14 C9 126.000 3.000
MHC C18 C14 C13 120.000 3.000
MHC C9 C14 C13 108.000 3.000
MHC C14 C9 C8 126.000 3.000
MHC C14 C9 C10 108.000 3.000
MHC C8 C9 C10 126.000 3.000
MHC C9 C8 H81 109.470 3.000
MHC C9 C8 H82 109.470 3.000
MHC C9 C8 C7 109.470 3.000
MHC H81 C8 H82 107.900 3.000
MHC H81 C8 C7 109.470 3.000
MHC H82 C8 C7 109.470 3.000
MHC C8 C7 H72 109.470 3.000
MHC C8 C7 H71 109.470 3.000
MHC C8 C7 N6 105.000 3.000
MHC H72 C7 H71 107.900 3.000
MHC H72 C7 N6 109.470 3.000
MHC H71 C7 N6 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
MHC var_1 O5 C4 C3 C2 -0.074 20.000 3
MHC var_2 C4 C3 C2 S1 -179.976 20.000 3
MHC var_3 C3 C2 S1 H1 179.966 20.000 1
MHC CONST_1 O5 C4 N6 C11 180.000 0.000 0
MHC var_4 C4 N6 C7 C8 120.000 20.000 1
MHC var_5 C4 N6 C11 C10 -150.000 20.000 1
MHC var_6 N6 C11 C10 N12 180.000 20.000 2
MHC CONST_2 C11 C10 N12 C13 180.000 0.000 0
MHC CONST_3 C10 N12 C13 C15 180.000 0.000 0
MHC CONST_4 N12 C13 C15 C16 180.000 0.000 0
MHC CONST_5 C13 C15 C16 C17 0.000 0.000 0
MHC CONST_6 C15 C16 C17 C18 0.000 0.000 0
MHC CONST_7 C16 C17 C18 C14 0.000 0.000 0
MHC CONST_8 C17 C18 C14 C9 180.000 0.000 0
MHC CONST_9 C18 C14 C13 N12 180.000 0.000 0
MHC CONST_10 C18 C14 C9 C8 0.000 0.000 0
MHC CONST_11 C14 C9 C10 C11 180.000 0.000 0
MHC var_7 C14 C9 C8 C7 150.000 20.000 2
MHC var_8 C9 C8 C7 N6 60.000 20.000 3
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
MHC plan-1 C4 0.020
MHC plan-1 C3 0.020
MHC plan-1 O5 0.020
MHC plan-1 N6 0.020
MHC plan-2 N6 0.020
MHC plan-2 C4 0.020
MHC plan-2 C7 0.020
MHC plan-2 C11 0.020
MHC plan-3 C9 0.020
MHC plan-3 C8 0.020
MHC plan-3 C10 0.020
MHC plan-3 C14 0.020
MHC plan-3 N12 0.020
MHC plan-3 C11 0.020
MHC plan-3 C13 0.020
MHC plan-3 H12 0.020
MHC plan-3 C18 0.020
MHC plan-3 C15 0.020
MHC plan-3 C17 0.020
MHC plan-3 C16 0.020
MHC plan-3 H15 0.020
MHC plan-3 H18 0.020
MHC plan-3 H17 0.020
MHC plan-3 H16 0.020
# ------------------------------------------------------
|
