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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
201 201 '3-AMIDO-5-BIPHENYL-BENZOIC ACID ' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_201
#
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
201 O2 O OC -0.500 0.000 0.000 0.000
201 C5 C C 0.000 -0.192 1.234 0.072
201 O1 O OC -0.500 0.783 2.017 0.118
201 C4 C CR6 0.000 -1.570 1.767 0.105
201 C6 C CR16 0.000 -1.784 3.142 0.185
201 H6 H H 0.000 -0.941 3.820 0.225
201 C7 C CR6 0.000 -3.084 3.643 0.215
201 C11 C C 0.000 -3.313 5.101 0.302
201 N1 N NH2 0.000 -2.264 5.946 0.352
201 HN12 H H 0.000 -1.317 5.587 0.330
201 HN11 H H 0.000 -2.415 6.946 0.411
201 O3 O O 0.000 -4.446 5.538 0.328
201 C1 C CR16 0.000 -4.170 2.769 0.170
201 H1 H H 0.000 -5.180 3.158 0.202
201 C3 C CR6 0.000 -3.955 1.395 0.083
201 C2 C CR16 0.000 -2.657 0.894 0.053
201 H2 H H 0.000 -2.491 -0.174 -0.010
201 C23 C CR6 0.000 -5.110 0.466 0.028
201 C9 C CR16 0.000 -6.236 0.797 -0.725
201 H9 H H 0.000 -6.268 1.734 -1.267
201 C13 C CR16 0.000 -7.307 -0.068 -0.780
201 H13 H H 0.000 -8.178 0.185 -1.372
201 C16 C CR6 0.000 -7.269 -1.269 -0.074
201 C12 C CR16 0.000 -6.145 -1.597 0.684
201 H12 H H 0.000 -6.116 -2.530 1.233
201 C8 C CR16 0.000 -5.073 -0.735 0.735
201 H8 H H 0.000 -4.201 -0.990 1.324
201 C17 C CR6 0.000 -8.423 -2.199 -0.130
201 C18 C CR16 0.000 -8.211 -3.574 -0.212
201 H18 H H 0.000 -7.202 -3.967 -0.239
201 C20 C CR16 0.000 -9.290 -4.434 -0.258
201 H20 H H 0.000 -9.126 -5.503 -0.313
201 C21 C CR16 0.000 -10.579 -3.933 -0.235
201 H21 H H 0.000 -11.422 -4.612 -0.277
201 C22 C CR16 0.000 -10.795 -2.570 -0.159
201 H22 H H 0.000 -11.807 -2.183 -0.140
201 C19 C CR16 0.000 -9.725 -1.700 -0.106
201 H19 H H 0.000 -9.896 -0.632 -0.047
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
201 O2 n/a C5 START
201 C5 O2 C4 .
201 O1 C5 . .
201 C4 C5 C6 .
201 C6 C4 C7 .
201 H6 C6 . .
201 C7 C6 C1 .
201 C11 C7 O3 .
201 N1 C11 HN11 .
201 HN12 N1 . .
201 HN11 N1 . .
201 O3 C11 . .
201 C1 C7 C3 .
201 H1 C1 . .
201 C3 C1 C23 .
201 C2 C3 H2 .
201 H2 C2 . .
201 C23 C3 C9 .
201 C9 C23 C13 .
201 H9 C9 . .
201 C13 C9 C16 .
201 H13 C13 . .
201 C16 C13 C17 .
201 C12 C16 C8 .
201 H12 C12 . .
201 C8 C12 H8 .
201 H8 C8 . .
201 C17 C16 C18 .
201 C18 C17 C20 .
201 H18 C18 . .
201 C20 C18 C21 .
201 H20 C20 . .
201 C21 C20 C22 .
201 H21 C21 . .
201 C22 C21 C19 .
201 H22 C22 . .
201 C19 C22 H19 .
201 H19 C19 . END
201 C4 C2 . ADD
201 C23 C8 . ADD
201 C17 C19 . 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
201 C4 C2 double 1.390 0.020
201 C6 C4 single 1.390 0.020
201 C4 C5 single 1.500 0.020
201 C2 C3 single 1.390 0.020
201 H2 C2 single 1.083 0.020
201 C3 C1 double 1.390 0.020
201 C23 C3 single 1.487 0.020
201 C1 C7 single 1.390 0.020
201 H1 C1 single 1.083 0.020
201 C7 C6 double 1.390 0.020
201 C11 C7 single 1.500 0.020
201 H6 C6 single 1.083 0.020
201 C23 C8 double 1.390 0.020
201 C9 C23 single 1.390 0.020
201 C8 C12 single 1.390 0.020
201 H8 C8 single 1.083 0.020
201 C12 C16 double 1.390 0.020
201 H12 C12 single 1.083 0.020
201 C16 C13 single 1.390 0.020
201 C17 C16 single 1.487 0.020
201 C13 C9 double 1.390 0.020
201 H13 C13 single 1.083 0.020
201 H9 C9 single 1.083 0.020
201 C17 C19 double 1.390 0.020
201 C18 C17 single 1.390 0.020
201 C19 C22 single 1.390 0.020
201 H19 C19 single 1.083 0.020
201 C22 C21 double 1.390 0.020
201 H22 C22 single 1.083 0.020
201 C21 C20 single 1.390 0.020
201 H21 C21 single 1.083 0.020
201 C20 C18 double 1.390 0.020
201 H20 C20 single 1.083 0.020
201 H18 C18 single 1.083 0.020
201 O1 C5 deloc 1.250 0.020
201 C5 O2 deloc 1.250 0.020
201 O3 C11 double 1.220 0.020
201 N1 C11 single 1.332 0.020
201 HN11 N1 single 1.010 0.020
201 HN12 N1 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
201 O2 C5 O1 123.000 3.000
201 O2 C5 C4 120.000 3.000
201 O1 C5 C4 120.000 3.000
201 C5 C4 C6 120.000 3.000
201 C5 C4 C2 120.000 3.000
201 C6 C4 C2 120.000 3.000
201 C4 C6 H6 120.000 3.000
201 C4 C6 C7 120.000 3.000
201 H6 C6 C7 120.000 3.000
201 C6 C7 C11 120.000 3.000
201 C6 C7 C1 120.000 3.000
201 C11 C7 C1 120.000 3.000
201 C7 C11 N1 120.000 3.000
201 C7 C11 O3 120.500 3.000
201 N1 C11 O3 123.000 3.000
201 C11 N1 HN12 120.000 3.000
201 C11 N1 HN11 120.000 3.000
201 HN12 N1 HN11 120.000 3.000
201 C7 C1 H1 120.000 3.000
201 C7 C1 C3 120.000 3.000
201 H1 C1 C3 120.000 3.000
201 C1 C3 C2 120.000 3.000
201 C1 C3 C23 120.000 3.000
201 C2 C3 C23 120.000 3.000
201 C3 C2 H2 120.000 3.000
201 C3 C2 C4 120.000 3.000
201 H2 C2 C4 120.000 3.000
201 C3 C23 C9 120.000 3.000
201 C3 C23 C8 120.000 3.000
201 C9 C23 C8 120.000 3.000
201 C23 C9 H9 120.000 3.000
201 C23 C9 C13 120.000 3.000
201 H9 C9 C13 120.000 3.000
201 C9 C13 H13 120.000 3.000
201 C9 C13 C16 120.000 3.000
201 H13 C13 C16 120.000 3.000
201 C13 C16 C12 120.000 3.000
201 C13 C16 C17 120.000 3.000
201 C12 C16 C17 120.000 3.000
201 C16 C12 H12 120.000 3.000
201 C16 C12 C8 120.000 3.000
201 H12 C12 C8 120.000 3.000
201 C12 C8 H8 120.000 3.000
201 C12 C8 C23 120.000 3.000
201 H8 C8 C23 120.000 3.000
201 C16 C17 C18 120.000 3.000
201 C16 C17 C19 120.000 3.000
201 C18 C17 C19 120.000 3.000
201 C17 C18 H18 120.000 3.000
201 C17 C18 C20 120.000 3.000
201 H18 C18 C20 120.000 3.000
201 C18 C20 H20 120.000 3.000
201 C18 C20 C21 120.000 3.000
201 H20 C20 C21 120.000 3.000
201 C20 C21 H21 120.000 3.000
201 C20 C21 C22 120.000 3.000
201 H21 C21 C22 120.000 3.000
201 C21 C22 H22 120.000 3.000
201 C21 C22 C19 120.000 3.000
201 H22 C22 C19 120.000 3.000
201 C22 C19 H19 120.000 3.000
201 C22 C19 C17 120.000 3.000
201 H19 C19 C17 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
201 var_1 O2 C5 C4 C6 -179.998 20.000 1
201 CONST_1 C5 C4 C2 C3 180.000 0.000 0
201 CONST_2 C5 C4 C6 C7 180.000 0.000 0
201 CONST_3 C4 C6 C7 C1 0.000 0.000 0
201 var_2 C6 C7 C11 O3 -179.991 20.000 1
201 CONST_4 C7 C11 N1 HN11 180.000 0.000 0
201 CONST_5 C6 C7 C1 C3 0.000 0.000 0
201 CONST_6 C7 C1 C3 C23 180.000 0.000 0
201 CONST_7 C1 C3 C2 C4 0.000 0.000 0
201 CONST_8 C1 C3 C23 C9 0.000 0.000 0
201 CONST_9 C3 C23 C8 C12 180.000 0.000 0
201 CONST_10 C3 C23 C9 C13 180.000 0.000 0
201 CONST_11 C23 C9 C13 C16 0.000 0.000 0
201 CONST_12 C9 C13 C16 C17 180.000 0.000 0
201 CONST_13 C13 C16 C12 C8 0.000 0.000 0
201 CONST_14 C16 C12 C8 C23 0.000 0.000 0
201 CONST_15 C13 C16 C17 C18 180.000 0.000 0
201 CONST_16 C16 C17 C19 C22 180.000 0.000 0
201 CONST_17 C16 C17 C18 C20 180.000 0.000 0
201 CONST_18 C17 C18 C20 C21 0.000 0.000 0
201 CONST_19 C18 C20 C21 C22 0.000 0.000 0
201 CONST_20 C20 C21 C22 C19 0.000 0.000 0
201 CONST_21 C21 C22 C19 C17 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
201 plan-1 C4 0.020
201 plan-1 C2 0.020
201 plan-1 C6 0.020
201 plan-1 C5 0.020
201 plan-1 C3 0.020
201 plan-1 C1 0.020
201 plan-1 C7 0.020
201 plan-1 H2 0.020
201 plan-1 C23 0.020
201 plan-1 H1 0.020
201 plan-1 C11 0.020
201 plan-1 H6 0.020
201 plan-2 C23 0.020
201 plan-2 C3 0.020
201 plan-2 C8 0.020
201 plan-2 C9 0.020
201 plan-2 C12 0.020
201 plan-2 C16 0.020
201 plan-2 C13 0.020
201 plan-2 H8 0.020
201 plan-2 H12 0.020
201 plan-2 C17 0.020
201 plan-2 H13 0.020
201 plan-2 H9 0.020
201 plan-3 C17 0.020
201 plan-3 C16 0.020
201 plan-3 C19 0.020
201 plan-3 C18 0.020
201 plan-3 C22 0.020
201 plan-3 C21 0.020
201 plan-3 C20 0.020
201 plan-3 H19 0.020
201 plan-3 H22 0.020
201 plan-3 H21 0.020
201 plan-3 H20 0.020
201 plan-3 H18 0.020
201 plan-4 C5 0.020
201 plan-4 C4 0.020
201 plan-4 O1 0.020
201 plan-4 O2 0.020
201 plan-5 C11 0.020
201 plan-5 C7 0.020
201 plan-5 O3 0.020
201 plan-5 N1 0.020
201 plan-5 HN12 0.020
201 plan-5 HN11 0.020
201 plan-6 N1 0.020
201 plan-6 C11 0.020
201 plan-6 HN11 0.020
201 plan-6 HN12 0.020
# ------------------------------------------------------
|
