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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
P49 P49 '"1-methyl-8-(phenylamino)-4,5-dihydr' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P49
#
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
P49 O24 O OC -0.500 0.000 0.000 0.000
P49 C22 C C 0.000 -0.469 1.158 0.053
P49 O23 O OC -0.500 0.300 2.145 0.060
P49 C13 C CR5 0.000 -1.930 1.362 0.109
P49 C9 C CR5 0.000 -2.907 0.364 0.108
P49 C7 C CH2 0.000 -2.807 -1.132 0.040
P49 H71C H H 0.000 -1.864 -1.452 0.491
P49 H72C H H 0.000 -2.835 -1.449 -1.004
P49 C8 C CH2 0.000 -3.975 -1.762 0.798
P49 H81C H H 0.000 -3.772 -1.666 1.867
P49 H82C H H 0.000 -4.017 -2.820 0.531
P49 C5 C CR6 0.000 -5.288 -1.110 0.475
P49 C1 C CR16 0.000 -6.457 -1.847 0.456
P49 H1 H H 0.000 -6.434 -2.917 0.618
P49 N12 N NRD5 0.000 -2.562 2.525 0.168
P49 N11 N NR5 0.000 -3.839 2.345 0.205
P49 C14 C CH3 0.000 -4.841 3.413 0.265
P49 H143 H H 0.000 -4.465 4.270 -0.227
P49 H142 H H 0.000 -5.726 3.087 -0.213
P49 H141 H H 0.000 -5.045 3.643 1.276
P49 C10 C CR5 0.000 -4.113 1.025 0.184
P49 C6 C CR6 0.000 -5.375 0.268 0.227
P49 N4 N NRD6 0.000 -6.559 0.829 0.033
P49 C3 C CR6 0.000 -7.657 0.085 0.040
P49 N2 N NRD6 0.000 -7.606 -1.225 0.238
P49 N15 N NH1 0.000 -8.886 0.690 -0.165
P49 H15 H H 0.000 -8.949 1.696 -0.233
P49 C16 C CR6 0.000 -10.041 -0.090 -0.277
P49 C21 C CR16 0.000 -9.978 -1.345 -0.868
P49 H21 H H 0.000 -9.035 -1.719 -1.247
P49 C20 C CR16 0.000 -11.119 -2.116 -0.971
P49 H20 H H 0.000 -11.069 -3.098 -1.424
P49 C19 C CR16 0.000 -12.325 -1.634 -0.497
P49 H19 H H 0.000 -13.219 -2.239 -0.583
P49 C18 C CR16 0.000 -12.393 -0.383 0.087
P49 H18 H H 0.000 -13.340 -0.009 0.457
P49 C17 C CR16 0.000 -11.254 0.391 0.198
P49 H17 H H 0.000 -11.307 1.372 0.655
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
P49 O24 n/a C22 START
P49 C22 O24 C13 .
P49 O23 C22 . .
P49 C13 C22 N12 .
P49 C9 C13 C7 .
P49 C7 C9 C8 .
P49 H71C C7 . .
P49 H72C C7 . .
P49 C8 C7 C5 .
P49 H81C C8 . .
P49 H82C C8 . .
P49 C5 C8 C1 .
P49 C1 C5 H1 .
P49 H1 C1 . .
P49 N12 C13 N11 .
P49 N11 N12 C10 .
P49 C14 N11 H141 .
P49 H143 C14 . .
P49 H142 C14 . .
P49 H141 C14 . .
P49 C10 N11 C6 .
P49 C6 C10 N4 .
P49 N4 C6 C3 .
P49 C3 N4 N15 .
P49 N2 C3 . .
P49 N15 C3 C16 .
P49 H15 N15 . .
P49 C16 N15 C21 .
P49 C21 C16 C20 .
P49 H21 C21 . .
P49 C20 C21 C19 .
P49 H20 C20 . .
P49 C19 C20 C18 .
P49 H19 C19 . .
P49 C18 C19 C17 .
P49 H18 C18 . .
P49 C17 C18 H17 .
P49 H17 C17 . END
P49 C1 N2 . ADD
P49 C5 C6 . ADD
P49 C9 C10 . ADD
P49 C16 C17 . 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
P49 C1 N2 single 1.337 0.020
P49 C1 C5 double 1.390 0.020
P49 N2 C3 double 1.350 0.020
P49 C3 N4 single 1.350 0.020
P49 N15 C3 single 1.350 0.020
P49 N4 C6 double 1.350 0.020
P49 C5 C6 single 1.487 0.020
P49 C5 C8 single 1.511 0.020
P49 C6 C10 single 1.490 0.020
P49 C8 C7 single 1.524 0.020
P49 C7 C9 single 1.510 0.020
P49 C9 C10 double 1.490 0.020
P49 C9 C13 single 1.490 0.020
P49 C10 N11 single 1.337 0.020
P49 N11 N12 single 1.402 0.020
P49 C14 N11 single 1.485 0.020
P49 N12 C13 double 1.350 0.020
P49 C13 C22 single 1.490 0.020
P49 C16 N15 single 1.350 0.020
P49 C16 C17 single 1.390 0.020
P49 C21 C16 double 1.390 0.020
P49 C17 C18 double 1.390 0.020
P49 C18 C19 single 1.390 0.020
P49 C19 C20 double 1.390 0.020
P49 C20 C21 single 1.390 0.020
P49 O23 C22 deloc 1.250 0.020
P49 C22 O24 deloc 1.250 0.020
P49 H1 C1 single 1.083 0.020
P49 H15 N15 single 1.010 0.020
P49 H81C C8 single 1.092 0.020
P49 H82C C8 single 1.092 0.020
P49 H71C C7 single 1.092 0.020
P49 H72C C7 single 1.092 0.020
P49 H141 C14 single 1.059 0.020
P49 H142 C14 single 1.059 0.020
P49 H143 C14 single 1.059 0.020
P49 H17 C17 single 1.083 0.020
P49 H21 C21 single 1.083 0.020
P49 H18 C18 single 1.083 0.020
P49 H19 C19 single 1.083 0.020
P49 H20 C20 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
P49 O24 C22 O23 123.000 3.000
P49 O24 C22 C13 120.000 3.000
P49 O23 C22 C13 120.000 3.000
P49 C22 C13 C9 117.000 3.000
P49 C22 C13 N12 126.000 3.000
P49 C9 C13 N12 108.000 3.000
P49 C13 C9 C7 126.000 3.000
P49 C13 C9 C10 108.000 3.000
P49 C7 C9 C10 126.000 3.000
P49 C9 C7 H71C 109.470 3.000
P49 C9 C7 H72C 109.470 3.000
P49 C9 C7 C8 109.470 3.000
P49 H71C C7 H72C 107.900 3.000
P49 H71C C7 C8 109.470 3.000
P49 H72C C7 C8 109.470 3.000
P49 C7 C8 H81C 109.470 3.000
P49 C7 C8 H82C 109.470 3.000
P49 C7 C8 C5 109.470 3.000
P49 H81C C8 H82C 107.900 3.000
P49 H81C C8 C5 109.470 3.000
P49 H82C C8 C5 109.470 3.000
P49 C8 C5 C1 120.000 3.000
P49 C8 C5 C6 120.000 3.000
P49 C1 C5 C6 120.000 3.000
P49 C5 C1 H1 120.000 3.000
P49 C5 C1 N2 120.000 3.000
P49 H1 C1 N2 120.000 3.000
P49 C13 N12 N11 108.000 3.000
P49 N12 N11 C14 108.000 3.000
P49 N12 N11 C10 108.000 3.000
P49 C14 N11 C10 126.000 3.000
P49 N11 C14 H143 109.470 3.000
P49 N11 C14 H142 109.470 3.000
P49 N11 C14 H141 109.470 3.000
P49 H143 C14 H142 109.470 3.000
P49 H143 C14 H141 109.470 3.000
P49 H142 C14 H141 109.470 3.000
P49 N11 C10 C6 126.000 3.000
P49 N11 C10 C9 108.000 3.000
P49 C6 C10 C9 126.000 3.000
P49 C10 C6 N4 120.000 3.000
P49 C10 C6 C5 120.000 3.000
P49 N4 C6 C5 120.000 3.000
P49 C6 N4 C3 120.000 3.000
P49 N4 C3 N2 120.000 3.000
P49 N4 C3 N15 120.000 3.000
P49 N2 C3 N15 120.000 3.000
P49 C3 N2 C1 120.000 3.000
P49 C3 N15 H15 120.000 3.000
P49 C3 N15 C16 120.000 3.000
P49 H15 N15 C16 120.000 3.000
P49 N15 C16 C21 120.000 3.000
P49 N15 C16 C17 120.000 3.000
P49 C21 C16 C17 120.000 3.000
P49 C16 C21 H21 120.000 3.000
P49 C16 C21 C20 120.000 3.000
P49 H21 C21 C20 120.000 3.000
P49 C21 C20 H20 120.000 3.000
P49 C21 C20 C19 120.000 3.000
P49 H20 C20 C19 120.000 3.000
P49 C20 C19 H19 120.000 3.000
P49 C20 C19 C18 120.000 3.000
P49 H19 C19 C18 120.000 3.000
P49 C19 C18 H18 120.000 3.000
P49 C19 C18 C17 120.000 3.000
P49 H18 C18 C17 120.000 3.000
P49 C18 C17 H17 120.000 3.000
P49 C18 C17 C16 120.000 3.000
P49 H17 C17 C16 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
P49 var_1 O24 C22 C13 N12 -179.991 20.000 1
P49 CONST_1 C22 C13 C9 C7 0.000 0.000 0
P49 CONST_2 C13 C9 C10 N11 0.000 0.000 0
P49 var_2 C13 C9 C7 C8 150.000 20.000 2
P49 var_3 C9 C7 C8 C5 60.000 20.000 3
P49 var_4 C7 C8 C5 C1 150.000 20.000 2
P49 CONST_3 C8 C5 C6 C10 0.000 0.000 0
P49 CONST_4 C8 C5 C1 N2 180.000 0.000 0
P49 CONST_5 C5 C1 N2 C3 0.000 0.000 0
P49 CONST_6 C22 C13 N12 N11 180.000 0.000 0
P49 CONST_7 C13 N12 N11 C10 0.000 0.000 0
P49 var_5 N12 N11 C14 H141 -89.917 20.000 1
P49 CONST_8 N12 N11 C10 C6 180.000 0.000 0
P49 var_6 N11 C10 C6 N4 0.000 20.000 1
P49 CONST_9 C10 C6 N4 C3 180.000 0.000 0
P49 CONST_10 C6 N4 C3 N15 180.000 0.000 0
P49 CONST_11 N4 C3 N2 C1 0.000 0.000 0
P49 var_7 N4 C3 N15 C16 174.444 20.000 1
P49 var_8 C3 N15 C16 C21 -33.713 20.000 1
P49 CONST_12 N15 C16 C17 C18 180.000 0.000 0
P49 CONST_13 N15 C16 C21 C20 180.000 0.000 0
P49 CONST_14 C16 C21 C20 C19 0.000 0.000 0
P49 CONST_15 C21 C20 C19 C18 0.000 0.000 0
P49 CONST_16 C20 C19 C18 C17 0.000 0.000 0
P49 CONST_17 C19 C18 C17 C16 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
P49 plan-1 C1 0.020
P49 plan-1 N2 0.020
P49 plan-1 C5 0.020
P49 plan-1 H1 0.020
P49 plan-1 C3 0.020
P49 plan-1 N4 0.020
P49 plan-1 C6 0.020
P49 plan-1 N15 0.020
P49 plan-1 C8 0.020
P49 plan-1 C10 0.020
P49 plan-1 H15 0.020
P49 plan-2 C9 0.020
P49 plan-2 C7 0.020
P49 plan-2 C10 0.020
P49 plan-2 C13 0.020
P49 plan-2 N11 0.020
P49 plan-2 N12 0.020
P49 plan-2 C6 0.020
P49 plan-2 C14 0.020
P49 plan-2 C22 0.020
P49 plan-3 N15 0.020
P49 plan-3 C3 0.020
P49 plan-3 C16 0.020
P49 plan-3 H15 0.020
P49 plan-4 C16 0.020
P49 plan-4 N15 0.020
P49 plan-4 C17 0.020
P49 plan-4 C21 0.020
P49 plan-4 C18 0.020
P49 plan-4 C19 0.020
P49 plan-4 C20 0.020
P49 plan-4 H17 0.020
P49 plan-4 H18 0.020
P49 plan-4 H19 0.020
P49 plan-4 H20 0.020
P49 plan-4 H21 0.020
P49 plan-4 H15 0.020
P49 plan-5 C22 0.020
P49 plan-5 C13 0.020
P49 plan-5 O23 0.020
P49 plan-5 O24 0.020
# ------------------------------------------------------
|
