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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
MS9 MS9 'methyl 2-amino-4-chlorobenzoate ' non-polymer 20 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS9
#
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
MS9 O12 O O -0.500 0.000 0.000 0.000
MS9 C11 C C 0.000 -0.867 -0.899 -0.072
MS9 O13 O O2 -0.500 -0.519 -2.096 -0.175
MS9 C14 C CH3 0.000 0.934 -2.461 -0.214
MS9 H14B H H 0.000 1.411 -1.995 -1.044
MS9 H14A H H 0.000 1.419 -2.142 0.679
MS9 H14 H H 0.000 1.049 -3.516 -0.304
MS9 C6 C CR6 0.000 -2.296 -0.547 -0.035
MS9 C5 C CR6 0.000 -2.694 0.800 -0.044
MS9 N18 N NH2 0.000 -1.740 1.808 -0.089
MS9 HN1A H H 0.000 -0.750 1.587 -0.031
MS9 HN18 H H 0.000 -2.019 2.781 -0.181
MS9 C3 C CR16 0.000 -4.045 1.118 -0.010
MS9 H3 H H 0.000 -4.357 2.155 -0.017
MS9 C7 C CR16 0.000 -3.267 -1.553 0.009
MS9 H7 H H 0.000 -2.969 -2.594 0.012
MS9 C9 C CR16 0.000 -4.602 -1.218 0.049
MS9 H9 H H 0.000 -5.351 -1.999 0.093
MS9 C2 C CR6 0.000 -4.991 0.113 0.034
MS9 CL1 CL CL 0.000 -6.679 0.518 0.077
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
MS9 O12 n/a C11 START
MS9 C11 O12 C6 .
MS9 O13 C11 C14 .
MS9 C14 O13 H14 .
MS9 H14B C14 . .
MS9 H14A C14 . .
MS9 H14 C14 . .
MS9 C6 C11 C7 .
MS9 C5 C6 C3 .
MS9 N18 C5 HN18 .
MS9 HN1A N18 . .
MS9 HN18 N18 . .
MS9 C3 C5 H3 .
MS9 H3 C3 . .
MS9 C7 C6 C9 .
MS9 H7 C7 . .
MS9 C9 C7 C2 .
MS9 H9 C9 . .
MS9 C2 C9 CL1 .
MS9 CL1 C2 . END
MS9 C2 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
MS9 CL1 C2 single 1.795 0.020
MS9 C2 C9 double 1.390 0.020
MS9 C2 C3 single 1.390 0.020
MS9 C3 C5 double 1.390 0.020
MS9 H3 C3 single 1.083 0.020
MS9 C5 C6 single 1.487 0.020
MS9 N18 C5 single 1.355 0.020
MS9 C7 C6 double 1.390 0.020
MS9 C6 C11 single 1.500 0.020
MS9 C9 C7 single 1.390 0.020
MS9 H7 C7 single 1.083 0.020
MS9 H9 C9 single 1.083 0.020
MS9 O13 C11 deloc 1.454 0.020
MS9 C11 O12 deloc 1.220 0.020
MS9 C14 O13 single 1.426 0.020
MS9 H14 C14 single 1.059 0.020
MS9 H14A C14 single 1.059 0.020
MS9 H14B C14 single 1.059 0.020
MS9 HN18 N18 single 1.010 0.020
MS9 HN1A N18 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
MS9 O12 C11 O13 119.000 3.000
MS9 O12 C11 C6 120.500 3.000
MS9 O13 C11 C6 120.000 3.000
MS9 C11 O13 C14 120.000 3.000
MS9 O13 C14 H14B 109.470 3.000
MS9 O13 C14 H14A 109.470 3.000
MS9 O13 C14 H14 109.470 3.000
MS9 H14B C14 H14A 109.470 3.000
MS9 H14B C14 H14 109.470 3.000
MS9 H14A C14 H14 109.470 3.000
MS9 C11 C6 C5 120.000 3.000
MS9 C11 C6 C7 120.000 3.000
MS9 C5 C6 C7 120.000 3.000
MS9 C6 C5 N18 120.000 3.000
MS9 C6 C5 C3 120.000 3.000
MS9 N18 C5 C3 120.000 3.000
MS9 C5 N18 HN1A 120.000 3.000
MS9 C5 N18 HN18 120.000 3.000
MS9 HN1A N18 HN18 120.000 3.000
MS9 C5 C3 H3 120.000 3.000
MS9 C5 C3 C2 120.000 3.000
MS9 H3 C3 C2 120.000 3.000
MS9 C6 C7 H7 120.000 3.000
MS9 C6 C7 C9 120.000 3.000
MS9 H7 C7 C9 120.000 3.000
MS9 C7 C9 H9 120.000 3.000
MS9 C7 C9 C2 120.000 3.000
MS9 H9 C9 C2 120.000 3.000
MS9 C9 C2 CL1 120.000 3.000
MS9 C9 C2 C3 120.000 3.000
MS9 CL1 C2 C3 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
MS9 var_1 O12 C11 O13 C14 -0.007 20.000 1
MS9 var_2 C11 O13 C14 H14 -179.986 20.000 1
MS9 var_3 O12 C11 C6 C7 -174.069 20.000 1
MS9 CONST_1 C11 C6 C5 C3 180.000 0.000 0
MS9 CONST_2 C6 C5 N18 HN18 174.398 0.000 0
MS9 CONST_3 C6 C5 C3 C2 0.000 0.000 0
MS9 CONST_4 C11 C6 C7 C9 180.000 0.000 0
MS9 CONST_5 C6 C7 C9 C2 0.000 0.000 0
MS9 CONST_6 C7 C9 C2 CL1 180.000 0.000 0
MS9 CONST_7 C9 C2 C3 C5 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
MS9 plan-1 C2 0.020
MS9 plan-1 CL1 0.020
MS9 plan-1 C3 0.020
MS9 plan-1 C9 0.020
MS9 plan-1 C5 0.020
MS9 plan-1 C6 0.020
MS9 plan-1 C7 0.020
MS9 plan-1 H3 0.020
MS9 plan-1 N18 0.020
MS9 plan-1 C11 0.020
MS9 plan-1 H7 0.020
MS9 plan-1 H9 0.020
MS9 plan-1 HN1A 0.020
MS9 plan-1 HN18 0.020
MS9 plan-2 C11 0.020
MS9 plan-2 C6 0.020
MS9 plan-2 O12 0.020
MS9 plan-2 O13 0.020
MS9 plan-3 N18 0.020
MS9 plan-3 C5 0.020
MS9 plan-3 HN18 0.020
MS9 plan-3 HN1A 0.020
# ------------------------------------------------------
|
