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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
RT3 RT3 '"S-{2-[(2-chloro-4-sulfamoylphenyl)a' non-polymer 49 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RT3
#
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
RT3 O28 O O 0.000 0.000 0.000 0.000
RT3 C11 C C 0.000 -0.585 -1.025 -0.293
RT3 N2 N N 0.000 0.112 -2.149 -0.552
RT3 C3 C CR6 0.000 1.505 -2.172 -0.407
RT3 C4 C CR6 0.000 2.198 -3.372 -0.400
RT3 C10 C CR16 0.000 3.576 -3.365 -0.249
RT3 H10 H H 0.000 4.122 -4.300 -0.239
RT3 C9 C CR6 0.000 4.255 -2.171 -0.110
RT3 C27 C CH3 0.000 5.754 -2.173 0.053
RT3 H327 H H 0.000 6.047 -1.337 0.633
RT3 H227 H H 0.000 6.055 -3.064 0.541
RT3 H127 H H 0.000 6.213 -2.120 -0.899
RT3 C8 C CR16 0.000 3.564 -0.973 -0.120
RT3 H8 H H 0.000 4.099 -0.037 -0.013
RT3 C7 C CR16 0.000 2.192 -0.971 -0.268
RT3 H7 H H 0.000 1.649 -0.034 -0.275
RT3 C5 C CH2 0.000 1.490 -4.691 -0.557
RT3 H15 H H 0.000 1.953 -5.422 0.110
RT3 H25 H H 0.000 1.593 -5.027 -1.591
RT3 C6 C CH2 0.000 0.006 -4.549 -0.210
RT3 H16 H H 0.000 -0.107 -4.365 0.860
RT3 H26 H H 0.000 -0.525 -5.465 -0.479
RT3 C1 C CH2 0.000 -0.577 -3.368 -0.998
RT3 H21 H H 0.000 -1.647 -3.274 -0.803
RT3 H11 H H 0.000 -0.414 -3.509 -2.068
RT3 S12 S S2 0.000 -2.345 -1.040 -0.377
RT3 C13 C CH2 0.000 -2.696 0.683 0.053
RT3 H113 H H 0.000 -2.221 1.343 -0.676
RT3 H213 H H 0.000 -2.300 0.897 1.048
RT3 C14 C C 0.000 -4.186 0.910 0.043
RT3 O29 O O 0.000 -4.937 -0.003 -0.227
RT3 N15 N NH1 0.000 -4.684 2.127 0.336
RT3 HN15 H H 0.000 -4.059 2.908 0.477
RT3 C16 C CR6 0.000 -6.067 2.309 0.445
RT3 C21 C CR6 0.000 -6.622 3.567 0.240
RT3 CL22 CL CL 0.000 -5.600 4.914 -0.154
RT3 C20 C CR16 0.000 -7.989 3.744 0.349
RT3 H20 H H 0.000 -8.422 4.723 0.189
RT3 C17 C CR16 0.000 -6.888 1.236 0.766
RT3 H17 H H 0.000 -6.458 0.256 0.933
RT3 C18 C CR16 0.000 -8.252 1.420 0.872
RT3 H18 H H 0.000 -8.893 0.583 1.120
RT3 C19 C CR6 0.000 -8.803 2.671 0.662
RT3 S23 S ST 0.000 -10.544 2.900 0.800
RT3 O30 O OS 0.000 -10.746 4.276 1.091
RT3 O26 O OS 0.000 -11.022 1.852 1.631
RT3 N29 N NH2 0.000 -11.194 2.640 -0.701
RT3 H229 H H 0.000 -12.198 2.720 -0.856
RT3 H129 H H 0.000 -10.600 2.395 -1.492
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
RT3 O28 n/a C11 START
RT3 C11 O28 S12 .
RT3 N2 C11 C3 .
RT3 C3 N2 C4 .
RT3 C4 C3 C5 .
RT3 C10 C4 C9 .
RT3 H10 C10 . .
RT3 C9 C10 C8 .
RT3 C27 C9 H127 .
RT3 H327 C27 . .
RT3 H227 C27 . .
RT3 H127 C27 . .
RT3 C8 C9 C7 .
RT3 H8 C8 . .
RT3 C7 C8 H7 .
RT3 H7 C7 . .
RT3 C5 C4 C6 .
RT3 H15 C5 . .
RT3 H25 C5 . .
RT3 C6 C5 C1 .
RT3 H16 C6 . .
RT3 H26 C6 . .
RT3 C1 C6 H11 .
RT3 H21 C1 . .
RT3 H11 C1 . .
RT3 S12 C11 C13 .
RT3 C13 S12 C14 .
RT3 H113 C13 . .
RT3 H213 C13 . .
RT3 C14 C13 N15 .
RT3 O29 C14 . .
RT3 N15 C14 C16 .
RT3 HN15 N15 . .
RT3 C16 N15 C17 .
RT3 C21 C16 C20 .
RT3 CL22 C21 . .
RT3 C20 C21 H20 .
RT3 H20 C20 . .
RT3 C17 C16 C18 .
RT3 H17 C17 . .
RT3 C18 C17 C19 .
RT3 H18 C18 . .
RT3 C19 C18 S23 .
RT3 S23 C19 N29 .
RT3 O30 S23 . .
RT3 O26 S23 . .
RT3 N29 S23 H129 .
RT3 H229 N29 . .
RT3 H129 N29 . END
RT3 C19 C20 . ADD
RT3 N2 C1 . ADD
RT3 C3 C7 . 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
RT3 O29 C14 double 1.220 0.020
RT3 N29 S23 single 1.600 0.020
RT3 C18 C17 double 1.390 0.020
RT3 C19 C18 single 1.390 0.020
RT3 C17 C16 single 1.390 0.020
RT3 C14 C13 single 1.510 0.020
RT3 N15 C14 single 1.330 0.020
RT3 C13 S12 single 1.762 0.020
RT3 S23 C19 single 1.595 0.020
RT3 O30 S23 double 1.436 0.020
RT3 O26 S23 double 1.436 0.020
RT3 C19 C20 double 1.390 0.020
RT3 C16 N15 single 1.350 0.020
RT3 C21 C16 double 1.487 0.020
RT3 S12 C11 single 1.665 0.020
RT3 C1 C6 single 1.524 0.020
RT3 N2 C1 single 1.455 0.020
RT3 C20 C21 single 1.390 0.020
RT3 CL22 C21 single 1.795 0.020
RT3 C6 C5 single 1.524 0.020
RT3 N2 C11 single 1.330 0.020
RT3 C11 O28 double 1.220 0.020
RT3 C3 N2 single 1.400 0.020
RT3 C5 C4 single 1.511 0.020
RT3 C4 C3 double 1.487 0.020
RT3 C3 C7 single 1.390 0.020
RT3 C10 C4 single 1.390 0.020
RT3 C7 C8 double 1.390 0.020
RT3 C9 C10 double 1.390 0.020
RT3 C8 C9 single 1.390 0.020
RT3 C27 C9 single 1.506 0.020
RT3 H129 N29 single 1.010 0.020
RT3 H229 N29 single 1.010 0.020
RT3 H20 C20 single 1.083 0.020
RT3 H18 C18 single 1.083 0.020
RT3 H17 C17 single 1.083 0.020
RT3 HN15 N15 single 1.010 0.020
RT3 H113 C13 single 1.092 0.020
RT3 H213 C13 single 1.092 0.020
RT3 H11 C1 single 1.092 0.020
RT3 H21 C1 single 1.092 0.020
RT3 H7 C7 single 1.083 0.020
RT3 H15 C5 single 1.092 0.020
RT3 H25 C5 single 1.092 0.020
RT3 H16 C6 single 1.092 0.020
RT3 H26 C6 single 1.092 0.020
RT3 H10 C10 single 1.083 0.020
RT3 H127 C27 single 1.059 0.020
RT3 H227 C27 single 1.059 0.020
RT3 H327 C27 single 1.059 0.020
RT3 H8 C8 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
RT3 O28 C11 N2 123.000 3.000
RT3 O28 C11 S12 120.000 3.000
RT3 N2 C11 S12 120.000 3.000
RT3 C11 N2 C3 120.000 3.000
RT3 C11 N2 C1 127.000 3.000
RT3 C3 N2 C1 120.000 3.000
RT3 N2 C3 C4 120.000 3.000
RT3 N2 C3 C7 120.000 3.000
RT3 C4 C3 C7 120.000 3.000
RT3 C3 C4 C10 120.000 3.000
RT3 C3 C4 C5 120.000 3.000
RT3 C10 C4 C5 120.000 3.000
RT3 C4 C10 H10 120.000 3.000
RT3 C4 C10 C9 120.000 3.000
RT3 H10 C10 C9 120.000 3.000
RT3 C10 C9 C27 120.000 3.000
RT3 C10 C9 C8 120.000 3.000
RT3 C27 C9 C8 120.000 3.000
RT3 C9 C27 H327 109.470 3.000
RT3 C9 C27 H227 109.470 3.000
RT3 C9 C27 H127 109.470 3.000
RT3 H327 C27 H227 109.470 3.000
RT3 H327 C27 H127 109.470 3.000
RT3 H227 C27 H127 109.470 3.000
RT3 C9 C8 H8 120.000 3.000
RT3 C9 C8 C7 120.000 3.000
RT3 H8 C8 C7 120.000 3.000
RT3 C8 C7 H7 120.000 3.000
RT3 C8 C7 C3 120.000 3.000
RT3 H7 C7 C3 120.000 3.000
RT3 C4 C5 H15 109.470 3.000
RT3 C4 C5 H25 109.470 3.000
RT3 C4 C5 C6 109.470 3.000
RT3 H15 C5 H25 107.900 3.000
RT3 H15 C5 C6 109.470 3.000
RT3 H25 C5 C6 109.470 3.000
RT3 C5 C6 H16 109.470 3.000
RT3 C5 C6 H26 109.470 3.000
RT3 C5 C6 C1 111.000 3.000
RT3 H16 C6 H26 107.900 3.000
RT3 H16 C6 C1 109.470 3.000
RT3 H26 C6 C1 109.470 3.000
RT3 C6 C1 H21 109.470 3.000
RT3 C6 C1 H11 109.470 3.000
RT3 C6 C1 N2 105.000 3.000
RT3 H21 C1 H11 107.900 3.000
RT3 H21 C1 N2 109.470 3.000
RT3 H11 C1 N2 109.470 3.000
RT3 C11 S12 C13 100.023 3.000
RT3 S12 C13 H113 109.500 3.000
RT3 S12 C13 H213 109.500 3.000
RT3 S12 C13 C14 109.500 3.000
RT3 H113 C13 H213 107.900 3.000
RT3 H113 C13 C14 109.470 3.000
RT3 H213 C13 C14 109.470 3.000
RT3 C13 C14 O29 120.500 3.000
RT3 C13 C14 N15 116.500 3.000
RT3 O29 C14 N15 123.000 3.000
RT3 C14 N15 HN15 120.000 3.000
RT3 C14 N15 C16 120.000 3.000
RT3 HN15 N15 C16 120.000 3.000
RT3 N15 C16 C21 120.000 3.000
RT3 N15 C16 C17 120.000 3.000
RT3 C21 C16 C17 120.000 3.000
RT3 C16 C21 CL22 120.000 3.000
RT3 C16 C21 C20 120.000 3.000
RT3 CL22 C21 C20 120.000 3.000
RT3 C21 C20 H20 120.000 3.000
RT3 C21 C20 C19 120.000 3.000
RT3 H20 C20 C19 120.000 3.000
RT3 C16 C17 H17 120.000 3.000
RT3 C16 C17 C18 120.000 3.000
RT3 H17 C17 C18 120.000 3.000
RT3 C17 C18 H18 120.000 3.000
RT3 C17 C18 C19 120.000 3.000
RT3 H18 C18 C19 120.000 3.000
RT3 C18 C19 S23 120.000 3.000
RT3 C18 C19 C20 120.000 3.000
RT3 S23 C19 C20 120.000 3.000
RT3 C19 S23 O30 109.500 3.000
RT3 C19 S23 O26 109.500 3.000
RT3 C19 S23 N29 109.500 3.000
RT3 O30 S23 O26 109.500 3.000
RT3 O30 S23 N29 109.500 3.000
RT3 O26 S23 N29 109.500 3.000
RT3 S23 N29 H229 120.000 3.000
RT3 S23 N29 H129 120.000 3.000
RT3 H229 N29 H129 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
RT3 CONST_1 O28 C11 N2 C3 0.000 0.000 0
RT3 var_1 C11 N2 C1 C6 -150.000 20.000 1
RT3 var_2 C11 N2 C3 C4 180.000 20.000 1
RT3 CONST_2 N2 C3 C7 C8 180.000 0.000 0
RT3 CONST_3 N2 C3 C4 C5 0.000 0.000 0
RT3 CONST_4 C3 C4 C10 C9 0.000 0.000 0
RT3 CONST_5 C4 C10 C9 C8 0.000 0.000 0
RT3 var_3 C10 C9 C27 H127 90.006 20.000 1
RT3 CONST_6 C10 C9 C8 C7 0.000 0.000 0
RT3 CONST_7 C9 C8 C7 C3 0.000 0.000 0
RT3 var_4 C3 C4 C5 C6 -30.000 20.000 2
RT3 var_5 C4 C5 C6 C1 60.000 20.000 3
RT3 var_6 C5 C6 C1 N2 -60.000 20.000 3
RT3 var_7 O28 C11 S12 C13 0.016 20.000 1
RT3 var_8 C11 S12 C13 C14 -179.999 20.000 1
RT3 var_9 S12 C13 C14 N15 179.980 20.000 3
RT3 CONST_8 C13 C14 N15 C16 180.000 0.000 0
RT3 var_10 C14 N15 C16 C17 24.765 20.000 1
RT3 CONST_9 N15 C16 C21 C20 180.000 0.000 0
RT3 CONST_10 C16 C21 C20 C19 0.000 0.000 0
RT3 CONST_11 N15 C16 C17 C18 180.000 0.000 0
RT3 CONST_12 C16 C17 C18 C19 0.000 0.000 0
RT3 CONST_13 C17 C18 C19 S23 180.000 0.000 0
RT3 CONST_14 C18 C19 C20 C21 0.000 0.000 0
RT3 var_11 C18 C19 S23 N29 -90.244 20.000 1
RT3 var_12 C19 S23 N29 H129 0.014 20.000 1
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
RT3 chir_01 S23 O30 O26 N29 negativ
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
RT3 plan-1 N29 0.020
RT3 plan-1 S23 0.020
RT3 plan-1 H129 0.020
RT3 plan-1 H229 0.020
RT3 plan-2 C19 0.020
RT3 plan-2 S23 0.020
RT3 plan-2 C20 0.020
RT3 plan-2 C18 0.020
RT3 plan-2 C21 0.020
RT3 plan-2 C17 0.020
RT3 plan-2 C16 0.020
RT3 plan-2 H20 0.020
RT3 plan-2 CL22 0.020
RT3 plan-2 H18 0.020
RT3 plan-2 H17 0.020
RT3 plan-2 N15 0.020
RT3 plan-2 HN15 0.020
RT3 plan-3 N15 0.020
RT3 plan-3 C16 0.020
RT3 plan-3 C14 0.020
RT3 plan-3 HN15 0.020
RT3 plan-4 C14 0.020
RT3 plan-4 N15 0.020
RT3 plan-4 O29 0.020
RT3 plan-4 C13 0.020
RT3 plan-4 HN15 0.020
RT3 plan-5 C11 0.020
RT3 plan-5 S12 0.020
RT3 plan-5 O28 0.020
RT3 plan-5 N2 0.020
RT3 plan-6 N2 0.020
RT3 plan-6 C11 0.020
RT3 plan-6 C1 0.020
RT3 plan-6 C3 0.020
RT3 plan-7 C3 0.020
RT3 plan-7 N2 0.020
RT3 plan-7 C7 0.020
RT3 plan-7 C4 0.020
RT3 plan-7 C10 0.020
RT3 plan-7 C9 0.020
RT3 plan-7 C8 0.020
RT3 plan-7 H7 0.020
RT3 plan-7 C5 0.020
RT3 plan-7 H10 0.020
RT3 plan-7 C27 0.020
RT3 plan-7 H8 0.020
# ------------------------------------------------------
|
