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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
7IG 7IG '5-{4-[(3,5-DIFLUOROBENZYL)AMINO]PHEN' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7IG
#
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
7IG F2 F F 0.000 0.000 0.000 0.000
7IG C17 C CR6 0.000 -1.064 0.834 0.015
7IG C18 C CR16 0.000 -0.906 2.162 -0.342
7IG H18 H H 0.000 0.069 2.533 -0.633
7IG C13 C CR6 0.000 -1.996 3.016 -0.327
7IG F1 F F 0.000 -1.845 4.311 -0.675
7IG C16 C CR16 0.000 -2.309 0.362 0.392
7IG H16 H H 0.000 -2.431 -0.676 0.679
7IG C15 C CR6 0.000 -3.397 1.213 0.402
7IG C14 C CR16 0.000 -3.242 2.539 0.046
7IG H14 H H 0.000 -4.095 3.206 0.059
7IG C19 C CH2 0.000 -4.754 0.696 0.809
7IG H191 H H 0.000 -5.326 1.503 1.271
7IG H192 H H 0.000 -4.633 -0.119 1.525
7IG N5 N NH1 0.000 -5.464 0.207 -0.376
7IG HN5 H H 0.000 -5.024 0.253 -1.284
7IG C12 C CR6 0.000 -6.750 -0.323 -0.248
7IG C7 C CR16 0.000 -7.424 -0.786 -1.372
7IG H7 H H 0.000 -6.952 -0.736 -2.346
7IG C11 C CR16 0.000 -7.355 -0.385 1.002
7IG H11 H H 0.000 -6.827 -0.026 1.877
7IG C10 C CR16 0.000 -8.626 -0.903 1.129
7IG H10 H H 0.000 -9.100 -0.944 2.102
7IG C9 C CR6 0.000 -9.302 -1.374 0.004
7IG C8 C CR16 0.000 -8.694 -1.310 -1.249
7IG H8 H H 0.000 -9.218 -1.671 -2.125
7IG C4 C CR6 0.000 -10.667 -1.936 0.137
7IG C1 C CR6 0.000 -10.909 -3.307 -0.070
7IG N3 N NH2 0.000 -9.873 -4.159 -0.412
7IG HN32 H H 0.000 -8.927 -3.806 -0.513
7IG HN31 H H 0.000 -10.049 -5.147 -0.567
7IG C3 C CR6 0.000 -11.744 -1.123 0.485
7IG C5 C CH2 0.000 -11.541 0.351 0.725
7IG H51 H H 0.000 -10.515 0.527 1.056
7IG H52 H H 0.000 -12.235 0.693 1.495
7IG C6 C CH3 0.000 -11.798 1.119 -0.573
7IG H63 H H 0.000 -12.765 0.886 -0.940
7IG H62 H H 0.000 -11.736 2.162 -0.389
7IG H61 H H 0.000 -11.073 0.848 -1.298
7IG N2 N NRD6 0.000 -12.948 -1.661 0.596
7IG C2 C CR6 0.000 -13.141 -2.955 0.387
7IG N1 N NRD6 0.000 -12.147 -3.768 0.060
7IG N4 N NH2 0.000 -14.418 -3.473 0.514
7IG HN42 H H 0.000 -14.591 -4.462 0.360
7IG HN41 H H 0.000 -15.197 -2.871 0.763
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
7IG F2 n/a C17 START
7IG C17 F2 C16 .
7IG C18 C17 C13 .
7IG H18 C18 . .
7IG C13 C18 F1 .
7IG F1 C13 . .
7IG C16 C17 C15 .
7IG H16 C16 . .
7IG C15 C16 C19 .
7IG C14 C15 H14 .
7IG H14 C14 . .
7IG C19 C15 N5 .
7IG H191 C19 . .
7IG H192 C19 . .
7IG N5 C19 C12 .
7IG HN5 N5 . .
7IG C12 N5 C11 .
7IG C7 C12 H7 .
7IG H7 C7 . .
7IG C11 C12 C10 .
7IG H11 C11 . .
7IG C10 C11 C9 .
7IG H10 C10 . .
7IG C9 C10 C4 .
7IG C8 C9 H8 .
7IG H8 C8 . .
7IG C4 C9 C3 .
7IG C1 C4 N3 .
7IG N3 C1 HN31 .
7IG HN32 N3 . .
7IG HN31 N3 . .
7IG C3 C4 N2 .
7IG C5 C3 C6 .
7IG H51 C5 . .
7IG H52 C5 . .
7IG C6 C5 H61 .
7IG H63 C6 . .
7IG H62 C6 . .
7IG H61 C6 . .
7IG N2 C3 C2 .
7IG C2 N2 N4 .
7IG N1 C2 . .
7IG N4 C2 HN41 .
7IG HN42 N4 . .
7IG HN41 N4 . END
7IG C1 N1 . ADD
7IG C7 C8 . ADD
7IG C13 C14 . 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
7IG C1 N1 double 1.350 0.020
7IG C1 C4 single 1.487 0.020
7IG N3 C1 single 1.355 0.020
7IG N1 C2 single 1.350 0.020
7IG C2 N2 double 1.350 0.020
7IG N4 C2 single 1.355 0.020
7IG N2 C3 single 1.350 0.020
7IG C3 C4 double 1.487 0.020
7IG C5 C3 single 1.511 0.020
7IG C4 C9 single 1.487 0.020
7IG HN31 N3 single 1.010 0.020
7IG HN32 N3 single 1.010 0.020
7IG HN41 N4 single 1.010 0.020
7IG HN42 N4 single 1.010 0.020
7IG C6 C5 single 1.513 0.020
7IG H51 C5 single 1.092 0.020
7IG H52 C5 single 1.092 0.020
7IG H61 C6 single 1.059 0.020
7IG H62 C6 single 1.059 0.020
7IG H63 C6 single 1.059 0.020
7IG C7 C8 single 1.390 0.020
7IG C7 C12 double 1.390 0.020
7IG H7 C7 single 1.083 0.020
7IG C8 C9 double 1.390 0.020
7IG H8 C8 single 1.083 0.020
7IG C9 C10 single 1.390 0.020
7IG C10 C11 double 1.390 0.020
7IG H10 C10 single 1.083 0.020
7IG C11 C12 single 1.390 0.020
7IG H11 C11 single 1.083 0.020
7IG C12 N5 single 1.350 0.020
7IG N5 C19 single 1.450 0.020
7IG HN5 N5 single 1.010 0.020
7IG C13 C14 single 1.390 0.020
7IG C13 C18 double 1.390 0.020
7IG F1 C13 single 1.345 0.020
7IG C14 C15 double 1.390 0.020
7IG H14 C14 single 1.083 0.020
7IG C15 C16 single 1.390 0.020
7IG C19 C15 single 1.511 0.020
7IG C16 C17 double 1.390 0.020
7IG H16 C16 single 1.083 0.020
7IG C18 C17 single 1.390 0.020
7IG C17 F2 single 1.345 0.020
7IG H18 C18 single 1.083 0.020
7IG H191 C19 single 1.092 0.020
7IG H192 C19 single 1.092 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
7IG F2 C17 C18 120.000 3.000
7IG F2 C17 C16 120.000 3.000
7IG C18 C17 C16 120.000 3.000
7IG C17 C18 H18 120.000 3.000
7IG C17 C18 C13 120.000 3.000
7IG H18 C18 C13 120.000 3.000
7IG C18 C13 F1 120.000 3.000
7IG C18 C13 C14 120.000 3.000
7IG F1 C13 C14 120.000 3.000
7IG C17 C16 H16 120.000 3.000
7IG C17 C16 C15 120.000 3.000
7IG H16 C16 C15 120.000 3.000
7IG C16 C15 C14 120.000 3.000
7IG C16 C15 C19 120.000 3.000
7IG C14 C15 C19 120.000 3.000
7IG C15 C14 H14 120.000 3.000
7IG C15 C14 C13 120.000 3.000
7IG H14 C14 C13 120.000 3.000
7IG C15 C19 H191 109.470 3.000
7IG C15 C19 H192 109.470 3.000
7IG C15 C19 N5 109.500 3.000
7IG H191 C19 H192 107.900 3.000
7IG H191 C19 N5 109.470 3.000
7IG H192 C19 N5 109.470 3.000
7IG C19 N5 HN5 118.500 3.000
7IG C19 N5 C12 120.000 3.000
7IG HN5 N5 C12 120.000 3.000
7IG N5 C12 C7 120.000 3.000
7IG N5 C12 C11 120.000 3.000
7IG C7 C12 C11 120.000 3.000
7IG C12 C7 H7 120.000 3.000
7IG C12 C7 C8 120.000 3.000
7IG H7 C7 C8 120.000 3.000
7IG C12 C11 H11 120.000 3.000
7IG C12 C11 C10 120.000 3.000
7IG H11 C11 C10 120.000 3.000
7IG C11 C10 H10 120.000 3.000
7IG C11 C10 C9 120.000 3.000
7IG H10 C10 C9 120.000 3.000
7IG C10 C9 C8 120.000 3.000
7IG C10 C9 C4 120.000 3.000
7IG C8 C9 C4 120.000 3.000
7IG C9 C8 H8 120.000 3.000
7IG C9 C8 C7 120.000 3.000
7IG H8 C8 C7 120.000 3.000
7IG C9 C4 C1 120.000 3.000
7IG C9 C4 C3 120.000 3.000
7IG C1 C4 C3 120.000 3.000
7IG C4 C1 N3 120.000 3.000
7IG C4 C1 N1 120.000 3.000
7IG N3 C1 N1 120.000 3.000
7IG C1 N3 HN32 120.000 3.000
7IG C1 N3 HN31 120.000 3.000
7IG HN32 N3 HN31 120.000 3.000
7IG C4 C3 C5 120.000 3.000
7IG C4 C3 N2 120.000 3.000
7IG C5 C3 N2 120.000 3.000
7IG C3 C5 H51 109.470 3.000
7IG C3 C5 H52 109.470 3.000
7IG C3 C5 C6 109.500 3.000
7IG H51 C5 H52 107.900 3.000
7IG H51 C5 C6 109.470 3.000
7IG H52 C5 C6 109.470 3.000
7IG C5 C6 H63 109.470 3.000
7IG C5 C6 H62 109.470 3.000
7IG C5 C6 H61 109.470 3.000
7IG H63 C6 H62 109.470 3.000
7IG H63 C6 H61 109.470 3.000
7IG H62 C6 H61 109.470 3.000
7IG C3 N2 C2 120.000 3.000
7IG N2 C2 N1 120.000 3.000
7IG N2 C2 N4 120.000 3.000
7IG N1 C2 N4 120.000 3.000
7IG C2 N1 C1 120.000 3.000
7IG C2 N4 HN42 120.000 3.000
7IG C2 N4 HN41 120.000 3.000
7IG HN42 N4 HN41 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
7IG CONST_1 F2 C17 C18 C13 180.000 0.000 0
7IG CONST_2 C17 C18 C13 F1 180.000 0.000 0
7IG CONST_3 C18 C13 C14 C15 0.000 0.000 0
7IG CONST_4 F2 C17 C16 C15 180.000 0.000 0
7IG CONST_5 C17 C16 C15 C19 180.000 0.000 0
7IG CONST_6 C16 C15 C14 C13 0.000 0.000 0
7IG var_1 C16 C15 C19 N5 -90.257 20.000 2
7IG var_2 C15 C19 N5 C12 179.985 20.000 3
7IG var_3 C19 N5 C12 C11 0.039 20.000 1
7IG CONST_7 N5 C12 C7 C8 180.000 0.000 0
7IG CONST_8 C12 C7 C8 C9 0.000 0.000 0
7IG CONST_9 N5 C12 C11 C10 180.000 0.000 0
7IG CONST_10 C12 C11 C10 C9 0.000 0.000 0
7IG CONST_11 C11 C10 C9 C4 180.000 0.000 0
7IG CONST_12 C10 C9 C8 C7 0.000 0.000 0
7IG CONST_13 C10 C9 C4 C3 0.000 0.000 0
7IG CONST_14 C9 C4 C1 N3 0.000 0.000 0
7IG CONST_15 C4 C1 N1 C2 0.000 0.000 0
7IG CONST_16 C4 C1 N3 HN31 -179.697 0.000 0
7IG CONST_17 C9 C4 C3 N2 180.000 0.000 0
7IG var_4 C4 C3 C5 C6 93.013 20.000 2
7IG var_5 C3 C5 C6 H61 -64.743 20.000 3
7IG CONST_18 C4 C3 N2 C2 0.000 0.000 0
7IG CONST_19 C3 N2 C2 N4 180.000 0.000 0
7IG CONST_20 N2 C2 N1 C1 0.000 0.000 0
7IG CONST_21 N2 C2 N4 HN41 0.055 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
7IG plan-1 C1 0.020
7IG plan-1 N1 0.020
7IG plan-1 C4 0.020
7IG plan-1 N3 0.020
7IG plan-1 C2 0.020
7IG plan-1 N2 0.020
7IG plan-1 C3 0.020
7IG plan-1 N4 0.020
7IG plan-1 C5 0.020
7IG plan-1 C9 0.020
7IG plan-1 HN32 0.020
7IG plan-1 HN31 0.020
7IG plan-1 HN42 0.020
7IG plan-1 HN41 0.020
7IG plan-2 N3 0.020
7IG plan-2 C1 0.020
7IG plan-2 HN31 0.020
7IG plan-2 HN32 0.020
7IG plan-3 N4 0.020
7IG plan-3 C2 0.020
7IG plan-3 HN41 0.020
7IG plan-3 HN42 0.020
7IG plan-4 C7 0.020
7IG plan-4 C8 0.020
7IG plan-4 C12 0.020
7IG plan-4 H7 0.020
7IG plan-4 C9 0.020
7IG plan-4 C10 0.020
7IG plan-4 C11 0.020
7IG plan-4 H8 0.020
7IG plan-4 C4 0.020
7IG plan-4 H10 0.020
7IG plan-4 H11 0.020
7IG plan-4 N5 0.020
7IG plan-4 HN5 0.020
7IG plan-5 N5 0.020
7IG plan-5 C12 0.020
7IG plan-5 C19 0.020
7IG plan-5 HN5 0.020
7IG plan-6 C13 0.020
7IG plan-6 C14 0.020
7IG plan-6 C18 0.020
7IG plan-6 F1 0.020
7IG plan-6 C15 0.020
7IG plan-6 C16 0.020
7IG plan-6 C17 0.020
7IG plan-6 H14 0.020
7IG plan-6 C19 0.020
7IG plan-6 H16 0.020
7IG plan-6 F2 0.020
7IG plan-6 H18 0.020
# ------------------------------------------------------
|
