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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
7HA 7HA 'N-(3-{[2-(4-chlorophenyl)-5-methyl-1' non-polymer 51 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7HA
#
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
7HA O29 O O 0.000 0.000 0.000 0.000
7HA C28 C C 0.000 -0.539 0.773 -0.767
7HA O30 O O2 0.000 0.026 1.040 -1.960
7HA C31 C CH3 0.000 1.278 0.370 -2.262
7HA H31B H H 0.000 2.009 0.631 -1.539
7HA H31A H H 0.000 1.135 -0.682 -2.249
7HA H31 H H 0.000 1.619 0.662 -3.224
7HA N23 N N 0.000 -1.701 1.363 -0.425
7HA C24 C CH2 0.000 -2.351 2.294 -1.350
7HA H24 H H 0.000 -3.432 2.256 -1.205
7HA H24A H H 0.000 -2.113 2.011 -2.378
7HA C25 C C 0.000 -1.855 3.692 -1.085
7HA O27 O OC -0.500 -2.284 4.648 -1.769
7HA O26 O OC -0.500 -1.014 3.898 -0.182
7HA C22 C CH2 0.000 -2.315 1.072 0.873
7HA H22 H H 0.000 -2.878 1.944 1.212
7HA H22A H H 0.000 -1.534 0.839 1.600
7HA C20 C CR6 0.000 -3.245 -0.107 0.736
7HA C19 C CR16 0.000 -2.767 -1.390 0.934
7HA H19 H H 0.000 -1.726 -1.546 1.186
7HA C18 C CR16 0.000 -3.617 -2.474 0.810
7HA H18 H H 0.000 -3.242 -3.477 0.966
7HA C17 C CR16 0.000 -4.946 -2.277 0.486
7HA H17 H H 0.000 -5.612 -3.125 0.389
7HA C21 C CR16 0.000 -4.571 0.093 0.406
7HA H21 H H 0.000 -4.943 1.097 0.242
7HA C16 C CR6 0.000 -5.427 -0.991 0.286
7HA O15 O O2 0.000 -6.733 -0.795 -0.033
7HA C14 C CH2 0.000 -7.557 -1.959 -0.139
7HA H14 H H 0.000 -7.563 -2.488 0.816
7HA H14A H H 0.000 -7.159 -2.616 -0.916
7HA C3 C CR5 0.000 -8.962 -1.548 -0.497
7HA N4 N NRD5 0.000 -9.945 -1.257 0.369
7HA C5 C CR5 0.000 -11.023 -0.945 -0.310
7HA O6 O O2 0.000 -10.741 -1.026 -1.622
7HA C2 C CR5 0.000 -9.455 -1.410 -1.741
7HA C1 C CH3 0.000 -8.705 -1.635 -3.030
7HA H1B H H 0.000 -9.099 -1.003 -3.783
7HA H1A H H 0.000 -7.679 -1.414 -2.885
7HA H1 H H 0.000 -8.809 -2.646 -3.327
7HA C7 C CR6 0.000 -12.327 -0.561 0.271
7HA C12 C CR16 0.000 -12.491 -0.513 1.656
7HA H12 H H 0.000 -11.664 -0.762 2.309
7HA C11 C CR16 0.000 -13.709 -0.149 2.192
7HA H11 H H 0.000 -13.835 -0.103 3.267
7HA C10 C CR6 0.000 -14.771 0.158 1.357
7HA CL13 CL CL 0.000 -16.303 0.608 2.039
7HA C9 C CR16 0.000 -14.616 0.107 -0.017
7HA H9 H H 0.000 -15.450 0.349 -0.665
7HA C8 C CR16 0.000 -13.401 -0.250 -0.564
7HA H8 H H 0.000 -13.281 -0.290 -1.640
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
7HA O29 n/a C28 START
7HA C28 O29 N23 .
7HA O30 C28 C31 .
7HA C31 O30 H31 .
7HA H31B C31 . .
7HA H31A C31 . .
7HA H31 C31 . .
7HA N23 C28 C22 .
7HA C24 N23 C25 .
7HA H24 C24 . .
7HA H24A C24 . .
7HA C25 C24 O26 .
7HA O27 C25 . .
7HA O26 C25 . .
7HA C22 N23 C20 .
7HA H22 C22 . .
7HA H22A C22 . .
7HA C20 C22 C21 .
7HA C19 C20 C18 .
7HA H19 C19 . .
7HA C18 C19 C17 .
7HA H18 C18 . .
7HA C17 C18 H17 .
7HA H17 C17 . .
7HA C21 C20 C16 .
7HA H21 C21 . .
7HA C16 C21 O15 .
7HA O15 C16 C14 .
7HA C14 O15 C3 .
7HA H14 C14 . .
7HA H14A C14 . .
7HA C3 C14 N4 .
7HA N4 C3 C5 .
7HA C5 N4 C7 .
7HA O6 C5 C2 .
7HA C2 O6 C1 .
7HA C1 C2 H1 .
7HA H1B C1 . .
7HA H1A C1 . .
7HA H1 C1 . .
7HA C7 C5 C12 .
7HA C12 C7 C11 .
7HA H12 C12 . .
7HA C11 C12 C10 .
7HA H11 C11 . .
7HA C10 C11 C9 .
7HA CL13 C10 . .
7HA C9 C10 C8 .
7HA H9 C9 . .
7HA C8 C9 H8 .
7HA H8 C8 . END
7HA C2 C3 . ADD
7HA C7 C8 . ADD
7HA 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
7HA C1 C2 single 1.506 0.020
7HA H1 C1 single 1.059 0.020
7HA H1A C1 single 1.059 0.020
7HA H1B C1 single 1.059 0.020
7HA C2 O6 single 1.370 0.020
7HA C2 C3 double 1.490 0.020
7HA N4 C3 single 1.350 0.020
7HA C3 C14 single 1.510 0.020
7HA C5 N4 double 1.350 0.020
7HA C7 C5 single 1.490 0.020
7HA O6 C5 single 1.370 0.020
7HA C7 C8 double 1.390 0.020
7HA C12 C7 single 1.390 0.020
7HA C8 C9 single 1.390 0.020
7HA H8 C8 single 1.083 0.020
7HA C9 C10 double 1.390 0.020
7HA H9 C9 single 1.083 0.020
7HA CL13 C10 single 1.795 0.020
7HA C10 C11 single 1.390 0.020
7HA C11 C12 double 1.390 0.020
7HA H11 C11 single 1.083 0.020
7HA H12 C12 single 1.083 0.020
7HA C14 O15 single 1.426 0.020
7HA H14 C14 single 1.092 0.020
7HA H14A C14 single 1.092 0.020
7HA O15 C16 single 1.370 0.020
7HA C16 C21 double 1.390 0.020
7HA C16 C17 single 1.390 0.020
7HA C17 C18 double 1.390 0.020
7HA H17 C17 single 1.083 0.020
7HA C18 C19 single 1.390 0.020
7HA H18 C18 single 1.083 0.020
7HA C19 C20 double 1.390 0.020
7HA H19 C19 single 1.083 0.020
7HA C21 C20 single 1.390 0.020
7HA C20 C22 single 1.511 0.020
7HA H21 C21 single 1.083 0.020
7HA C22 N23 single 1.455 0.020
7HA H22 C22 single 1.092 0.020
7HA H22A C22 single 1.092 0.020
7HA C24 N23 single 1.455 0.020
7HA N23 C28 single 1.330 0.020
7HA C25 C24 single 1.510 0.020
7HA H24 C24 single 1.092 0.020
7HA H24A C24 single 1.092 0.020
7HA O26 C25 deloc 1.250 0.020
7HA O27 C25 deloc 1.250 0.020
7HA O30 C28 single 1.454 0.020
7HA C28 O29 double 1.220 0.020
7HA C31 O30 single 1.426 0.020
7HA H31 C31 single 1.059 0.020
7HA H31A C31 single 1.059 0.020
7HA H31B C31 single 1.059 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
7HA O29 C28 O30 119.000 3.000
7HA O29 C28 N23 123.000 3.000
7HA O30 C28 N23 120.000 3.000
7HA C28 O30 C31 120.000 3.000
7HA O30 C31 H31B 109.470 3.000
7HA O30 C31 H31A 109.470 3.000
7HA O30 C31 H31 109.470 3.000
7HA H31B C31 H31A 109.470 3.000
7HA H31B C31 H31 109.470 3.000
7HA H31A C31 H31 109.470 3.000
7HA C28 N23 C24 127.000 3.000
7HA C28 N23 C22 127.000 3.000
7HA C24 N23 C22 120.000 3.000
7HA N23 C24 H24 109.470 3.000
7HA N23 C24 H24A 109.470 3.000
7HA N23 C24 C25 109.500 3.000
7HA H24 C24 H24A 107.900 3.000
7HA H24 C24 C25 109.470 3.000
7HA H24A C24 C25 109.470 3.000
7HA C24 C25 O27 118.500 3.000
7HA C24 C25 O26 118.500 3.000
7HA O27 C25 O26 123.000 3.000
7HA N23 C22 H22 109.470 3.000
7HA N23 C22 H22A 109.470 3.000
7HA N23 C22 C20 109.470 3.000
7HA H22 C22 H22A 107.900 3.000
7HA H22 C22 C20 109.470 3.000
7HA H22A C22 C20 109.470 3.000
7HA C22 C20 C19 120.000 3.000
7HA C22 C20 C21 120.000 3.000
7HA C19 C20 C21 120.000 3.000
7HA C20 C19 H19 120.000 3.000
7HA C20 C19 C18 120.000 3.000
7HA H19 C19 C18 120.000 3.000
7HA C19 C18 H18 120.000 3.000
7HA C19 C18 C17 120.000 3.000
7HA H18 C18 C17 120.000 3.000
7HA C18 C17 H17 120.000 3.000
7HA C18 C17 C16 120.000 3.000
7HA H17 C17 C16 120.000 3.000
7HA C20 C21 H21 120.000 3.000
7HA C20 C21 C16 120.000 3.000
7HA H21 C21 C16 120.000 3.000
7HA C21 C16 O15 120.000 3.000
7HA C21 C16 C17 120.000 3.000
7HA O15 C16 C17 120.000 3.000
7HA C16 O15 C14 120.000 3.000
7HA O15 C14 H14 109.470 3.000
7HA O15 C14 H14A 109.470 3.000
7HA O15 C14 C3 109.500 3.000
7HA H14 C14 H14A 107.900 3.000
7HA H14 C14 C3 109.470 3.000
7HA H14A C14 C3 109.470 3.000
7HA C14 C3 N4 126.000 3.000
7HA C14 C3 C2 126.000 3.000
7HA N4 C3 C2 108.000 3.000
7HA C3 N4 C5 108.000 3.000
7HA N4 C5 O6 108.000 3.000
7HA N4 C5 C7 126.000 3.000
7HA O6 C5 C7 126.000 3.000
7HA C5 O6 C2 108.000 3.000
7HA O6 C2 C1 108.000 3.000
7HA O6 C2 C3 108.000 3.000
7HA C1 C2 C3 126.000 3.000
7HA C2 C1 H1B 109.470 3.000
7HA C2 C1 H1A 109.470 3.000
7HA C2 C1 H1 109.470 3.000
7HA H1B C1 H1A 109.470 3.000
7HA H1B C1 H1 109.470 3.000
7HA H1A C1 H1 109.470 3.000
7HA C5 C7 C12 120.000 3.000
7HA C5 C7 C8 120.000 3.000
7HA C12 C7 C8 120.000 3.000
7HA C7 C12 H12 120.000 3.000
7HA C7 C12 C11 120.000 3.000
7HA H12 C12 C11 120.000 3.000
7HA C12 C11 H11 120.000 3.000
7HA C12 C11 C10 120.000 3.000
7HA H11 C11 C10 120.000 3.000
7HA C11 C10 CL13 120.000 3.000
7HA C11 C10 C9 120.000 3.000
7HA CL13 C10 C9 120.000 3.000
7HA C10 C9 H9 120.000 3.000
7HA C10 C9 C8 120.000 3.000
7HA H9 C9 C8 120.000 3.000
7HA C9 C8 H8 120.000 3.000
7HA C9 C8 C7 120.000 3.000
7HA H8 C8 C7 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
7HA var_1 O29 C28 O30 C31 -0.076 20.000 1
7HA var_2 C28 O30 C31 H31 -179.930 20.000 1
7HA CONST_1 O29 C28 N23 C22 0.000 0.000 0
7HA var_3 C28 N23 C24 C25 -89.999 20.000 1
7HA var_4 N23 C24 C25 O26 -0.010 20.000 3
7HA var_5 C28 N23 C22 C20 -90.043 20.000 1
7HA var_6 N23 C22 C20 C21 -89.665 20.000 2
7HA CONST_2 C22 C20 C19 C18 180.000 0.000 0
7HA CONST_3 C20 C19 C18 C17 0.000 0.000 0
7HA CONST_4 C19 C18 C17 C16 0.000 0.000 0
7HA CONST_5 C22 C20 C21 C16 180.000 0.000 0
7HA CONST_6 C20 C21 C16 O15 180.000 0.000 0
7HA CONST_7 C21 C16 C17 C18 0.000 0.000 0
7HA var_7 C21 C16 O15 C14 -179.954 20.000 1
7HA var_8 C16 O15 C14 C3 179.982 20.000 1
7HA var_9 O15 C14 C3 N4 -90.090 20.000 2
7HA CONST_8 C14 C3 N4 C5 180.000 0.000 0
7HA CONST_9 C3 N4 C5 C7 180.000 0.000 0
7HA CONST_10 N4 C5 O6 C2 0.000 0.000 0
7HA CONST_11 C5 O6 C2 C1 180.000 0.000 0
7HA CONST_12 O6 C2 C3 C14 180.000 0.000 0
7HA var_10 O6 C2 C1 H1 -90.344 20.000 1
7HA var_11 N4 C5 C7 C12 -0.338 20.000 1
7HA CONST_13 C5 C7 C8 C9 180.000 0.000 0
7HA CONST_14 C5 C7 C12 C11 180.000 0.000 0
7HA CONST_15 C7 C12 C11 C10 0.000 0.000 0
7HA CONST_16 C12 C11 C10 C9 0.000 0.000 0
7HA CONST_17 C11 C10 C9 C8 0.000 0.000 0
7HA CONST_18 C10 C9 C8 C7 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
7HA plan-1 C2 0.020
7HA plan-1 C1 0.020
7HA plan-1 C3 0.020
7HA plan-1 O6 0.020
7HA plan-1 N4 0.020
7HA plan-1 C5 0.020
7HA plan-1 C14 0.020
7HA plan-1 C7 0.020
7HA plan-2 C7 0.020
7HA plan-2 C5 0.020
7HA plan-2 C8 0.020
7HA plan-2 C12 0.020
7HA plan-2 C9 0.020
7HA plan-2 C10 0.020
7HA plan-2 C11 0.020
7HA plan-2 H8 0.020
7HA plan-2 H9 0.020
7HA plan-2 CL13 0.020
7HA plan-2 H11 0.020
7HA plan-2 H12 0.020
7HA plan-3 C16 0.020
7HA plan-3 O15 0.020
7HA plan-3 C17 0.020
7HA plan-3 C21 0.020
7HA plan-3 C18 0.020
7HA plan-3 C19 0.020
7HA plan-3 C20 0.020
7HA plan-3 H17 0.020
7HA plan-3 H18 0.020
7HA plan-3 H19 0.020
7HA plan-3 C22 0.020
7HA plan-3 H21 0.020
7HA plan-4 N23 0.020
7HA plan-4 C22 0.020
7HA plan-4 C24 0.020
7HA plan-4 C28 0.020
7HA plan-5 C25 0.020
7HA plan-5 C24 0.020
7HA plan-5 O26 0.020
7HA plan-5 O27 0.020
7HA plan-6 C28 0.020
7HA plan-6 N23 0.020
7HA plan-6 O29 0.020
7HA plan-6 O30 0.020
# ------------------------------------------------------
|
