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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
MFP MFP '((2-BROMO-4-METHYLPHENYL){6-[(4-{[(2' non-polymer 60 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFP
#
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
MFP N18 N NS 0.000 0.000 0.000 0.000
MFP C17 C CSP 0.000 -0.168 -0.631 0.930
MFP C16 C CH2 0.000 -0.386 -1.448 2.135
MFP H161 H H 0.000 -0.133 -2.488 1.920
MFP H162 H H 0.000 -1.435 -1.384 2.433
MFP N7 N N 0.000 0.463 -0.952 3.221
MFP C8 C CR6 0.000 1.414 -1.794 3.805
MFP C9 C CR6 0.000 2.702 -1.853 3.287
MFP BR BR BR 0.000 3.174 -0.788 1.799
MFP C10 C CR16 0.000 3.641 -2.682 3.871
MFP H10 H H 0.000 4.648 -2.722 3.473
MFP C13 C CR16 0.000 1.072 -2.578 4.898
MFP H13 H H 0.000 0.067 -2.538 5.300
MFP C12 C CR16 0.000 2.014 -3.408 5.473
MFP H12 H H 0.000 1.747 -4.019 6.326
MFP C11 C CR6 0.000 3.298 -3.460 4.961
MFP C15 C CH3 0.000 4.322 -4.368 5.590
MFP H153 H H 0.000 5.288 -3.949 5.469
MFP H152 H H 0.000 4.112 -4.475 6.623
MFP H151 H H 0.000 4.288 -5.317 5.122
MFP C3 C CR6 0.000 0.321 0.353 3.670
MFP N2 N NRD6 0.000 1.088 0.814 4.657
MFP C4 C CR16 0.000 -0.622 1.199 3.097
MFP H4 H H 0.000 -1.260 0.855 2.293
MFP C5 C CR6 0.000 -0.724 2.499 3.584
MFP N6 N NRD6 0.000 0.083 2.885 4.570
MFP C1 C CR16 0.000 0.960 2.051 5.090
MFP H1 H H 0.000 1.594 2.393 5.898
MFP N19 N NH1 0.000 -1.648 3.381 3.045
MFP H19 H H 0.000 -2.306 3.060 2.349
MFP C20 C CR6 0.000 -1.669 4.716 3.466
MFP C21 C CR16 0.000 -0.487 5.349 3.826
MFP H21 H H 0.000 0.451 4.810 3.781
MFP C25 C CR16 0.000 -2.871 5.407 3.523
MFP H25 H H 0.000 -3.793 4.915 3.239
MFP C24 C CR16 0.000 -2.891 6.723 3.943
MFP H24 H H 0.000 -3.830 7.260 3.996
MFP C23 C CR6 0.000 -1.710 7.356 4.297
MFP C22 C CR16 0.000 -0.509 6.665 4.240
MFP H22 H H 0.000 0.413 7.159 4.520
MFP O26 O O2 0.000 -1.730 8.653 4.706
MFP C27 C CH2 0.000 -3.093 9.080 4.658
MFP H271 H H 0.000 -3.695 8.455 5.321
MFP H272 H H 0.000 -3.467 8.989 3.636
MFP C28 C CH1 0.000 -3.185 10.539 5.108
MFP H28 H H 0.000 -2.580 11.168 4.440
MFP O33 O OH1 0.000 -2.697 10.658 6.446
MFP H33 H H 0.000 -3.229 10.104 7.033
MFP C29 C CH2 0.000 -4.644 10.997 5.057
MFP H291 H H 0.000 -5.241 10.385 5.736
MFP H292 H H 0.000 -5.025 10.887 4.040
MFP N30 N NT 0.000 -4.730 12.406 5.463
MFP C32 C CH3 0.000 -6.158 12.715 5.619
MFP H323 H H 0.000 -6.273 13.736 5.876
MFP H322 H H 0.000 -6.663 12.521 4.708
MFP H321 H H 0.000 -6.568 12.110 6.385
MFP C31 C CH3 0.000 -4.249 13.203 4.328
MFP H313 H H 0.000 -3.248 12.935 4.108
MFP H312 H H 0.000 -4.858 13.017 3.483
MFP H311 H H 0.000 -4.292 14.231 4.576
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
MFP N18 n/a C17 START
MFP C17 N18 C16 .
MFP C16 C17 N7 .
MFP H161 C16 . .
MFP H162 C16 . .
MFP N7 C16 C3 .
MFP C8 N7 C13 .
MFP C9 C8 C10 .
MFP BR C9 . .
MFP C10 C9 H10 .
MFP H10 C10 . .
MFP C13 C8 C12 .
MFP H13 C13 . .
MFP C12 C13 C11 .
MFP H12 C12 . .
MFP C11 C12 C15 .
MFP C15 C11 H151 .
MFP H153 C15 . .
MFP H152 C15 . .
MFP H151 C15 . .
MFP C3 N7 C4 .
MFP N2 C3 . .
MFP C4 C3 C5 .
MFP H4 C4 . .
MFP C5 C4 N19 .
MFP N6 C5 C1 .
MFP C1 N6 H1 .
MFP H1 C1 . .
MFP N19 C5 C20 .
MFP H19 N19 . .
MFP C20 N19 C25 .
MFP C21 C20 H21 .
MFP H21 C21 . .
MFP C25 C20 C24 .
MFP H25 C25 . .
MFP C24 C25 C23 .
MFP H24 C24 . .
MFP C23 C24 O26 .
MFP C22 C23 H22 .
MFP H22 C22 . .
MFP O26 C23 C27 .
MFP C27 O26 C28 .
MFP H271 C27 . .
MFP H272 C27 . .
MFP C28 C27 C29 .
MFP H28 C28 . .
MFP O33 C28 H33 .
MFP H33 O33 . .
MFP C29 C28 N30 .
MFP H291 C29 . .
MFP H292 C29 . .
MFP N30 C29 C31 .
MFP C32 N30 H321 .
MFP H323 C32 . .
MFP H322 C32 . .
MFP H321 C32 . .
MFP C31 N30 H311 .
MFP H313 C31 . .
MFP H312 C31 . .
MFP H311 C31 . END
MFP C22 C21 . ADD
MFP C1 N2 . ADD
MFP C11 C10 . 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
MFP C22 C21 double 1.390 0.020
MFP C22 C23 single 1.390 0.020
MFP H22 C22 single 1.083 0.020
MFP C1 N2 double 1.337 0.020
MFP C1 N6 single 1.337 0.020
MFP H1 C1 single 1.083 0.020
MFP C5 C4 single 1.390 0.020
MFP N6 C5 double 1.350 0.020
MFP N19 C5 single 1.350 0.020
MFP C4 C3 double 1.390 0.020
MFP H4 C4 single 1.083 0.020
MFP N2 C3 single 1.350 0.020
MFP C3 N7 single 1.400 0.020
MFP C11 C10 double 1.390 0.020
MFP C11 C12 single 1.390 0.020
MFP C15 C11 single 1.506 0.020
MFP C10 C9 single 1.390 0.020
MFP H10 C10 single 1.083 0.020
MFP C9 C8 double 1.487 0.020
MFP BR C9 single 1.890 0.020
MFP C13 C8 single 1.390 0.020
MFP C8 N7 single 1.400 0.020
MFP C12 C13 double 1.390 0.020
MFP H12 C12 single 1.083 0.020
MFP C16 C17 single 1.470 0.020
MFP C17 N18 triple 1.158 0.020
MFP N7 C16 single 1.455 0.020
MFP H161 C16 single 1.092 0.020
MFP H162 C16 single 1.092 0.020
MFP H13 C13 single 1.083 0.020
MFP H151 C15 single 1.059 0.020
MFP H152 C15 single 1.059 0.020
MFP H153 C15 single 1.059 0.020
MFP C20 N19 single 1.350 0.020
MFP C21 C20 single 1.390 0.020
MFP C25 C20 double 1.390 0.020
MFP H19 N19 single 1.010 0.020
MFP H21 C21 single 1.083 0.020
MFP C23 C24 double 1.390 0.020
MFP O26 C23 single 1.370 0.020
MFP C24 C25 single 1.390 0.020
MFP H24 C24 single 1.083 0.020
MFP H25 C25 single 1.083 0.020
MFP C27 O26 single 1.426 0.020
MFP C28 C27 single 1.524 0.020
MFP H271 C27 single 1.092 0.020
MFP H272 C27 single 1.092 0.020
MFP C29 C28 single 1.524 0.020
MFP O33 C28 single 1.432 0.020
MFP H28 C28 single 1.099 0.020
MFP N30 C29 single 1.469 0.020
MFP H291 C29 single 1.092 0.020
MFP H292 C29 single 1.092 0.020
MFP C31 N30 single 1.469 0.020
MFP C32 N30 single 1.469 0.020
MFP H311 C31 single 1.059 0.020
MFP H312 C31 single 1.059 0.020
MFP H313 C31 single 1.059 0.020
MFP H321 C32 single 1.059 0.020
MFP H322 C32 single 1.059 0.020
MFP H323 C32 single 1.059 0.020
MFP H33 O33 single 0.967 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
MFP N18 C17 C16 180.000 3.000
MFP C17 C16 H161 109.500 3.000
MFP C17 C16 H162 109.500 3.000
MFP C17 C16 N7 109.500 3.000
MFP H161 C16 H162 107.900 3.000
MFP H161 C16 N7 109.470 3.000
MFP H162 C16 N7 109.470 3.000
MFP C16 N7 C8 120.000 3.000
MFP C16 N7 C3 120.000 3.000
MFP C8 N7 C3 120.000 3.000
MFP N7 C8 C9 120.000 3.000
MFP N7 C8 C13 120.000 3.000
MFP C9 C8 C13 120.000 3.000
MFP C8 C9 BR 120.000 3.000
MFP C8 C9 C10 120.000 3.000
MFP BR C9 C10 120.000 3.000
MFP C9 C10 H10 120.000 3.000
MFP C9 C10 C11 120.000 3.000
MFP H10 C10 C11 120.000 3.000
MFP C8 C13 H13 120.000 3.000
MFP C8 C13 C12 120.000 3.000
MFP H13 C13 C12 120.000 3.000
MFP C13 C12 H12 120.000 3.000
MFP C13 C12 C11 120.000 3.000
MFP H12 C12 C11 120.000 3.000
MFP C12 C11 C15 120.000 3.000
MFP C12 C11 C10 120.000 3.000
MFP C15 C11 C10 120.000 3.000
MFP C11 C15 H153 109.470 3.000
MFP C11 C15 H152 109.470 3.000
MFP C11 C15 H151 109.470 3.000
MFP H153 C15 H152 109.470 3.000
MFP H153 C15 H151 109.470 3.000
MFP H152 C15 H151 109.470 3.000
MFP N7 C3 N2 120.000 3.000
MFP N7 C3 C4 120.000 3.000
MFP N2 C3 C4 120.000 3.000
MFP C3 N2 C1 120.000 3.000
MFP C3 C4 H4 120.000 3.000
MFP C3 C4 C5 120.000 3.000
MFP H4 C4 C5 120.000 3.000
MFP C4 C5 N6 120.000 3.000
MFP C4 C5 N19 120.000 3.000
MFP N6 C5 N19 120.000 3.000
MFP C5 N6 C1 120.000 3.000
MFP N6 C1 H1 120.000 3.000
MFP N6 C1 N2 120.000 3.000
MFP H1 C1 N2 120.000 3.000
MFP C5 N19 H19 120.000 3.000
MFP C5 N19 C20 120.000 3.000
MFP H19 N19 C20 120.000 3.000
MFP N19 C20 C21 120.000 3.000
MFP N19 C20 C25 120.000 3.000
MFP C21 C20 C25 120.000 3.000
MFP C20 C21 H21 120.000 3.000
MFP C20 C21 C22 120.000 3.000
MFP H21 C21 C22 120.000 3.000
MFP C20 C25 H25 120.000 3.000
MFP C20 C25 C24 120.000 3.000
MFP H25 C25 C24 120.000 3.000
MFP C25 C24 H24 120.000 3.000
MFP C25 C24 C23 120.000 3.000
MFP H24 C24 C23 120.000 3.000
MFP C24 C23 C22 120.000 3.000
MFP C24 C23 O26 120.000 3.000
MFP C22 C23 O26 120.000 3.000
MFP C23 C22 H22 120.000 3.000
MFP C23 C22 C21 120.000 3.000
MFP H22 C22 C21 120.000 3.000
MFP C23 O26 C27 120.000 3.000
MFP O26 C27 H271 109.470 3.000
MFP O26 C27 H272 109.470 3.000
MFP O26 C27 C28 109.470 3.000
MFP H271 C27 H272 107.900 3.000
MFP H271 C27 C28 109.470 3.000
MFP H272 C27 C28 109.470 3.000
MFP C27 C28 H28 108.340 3.000
MFP C27 C28 O33 109.470 3.000
MFP C27 C28 C29 109.470 3.000
MFP H28 C28 O33 109.470 3.000
MFP H28 C28 C29 108.340 3.000
MFP O33 C28 C29 109.470 3.000
MFP C28 O33 H33 109.470 3.000
MFP C28 C29 H291 109.470 3.000
MFP C28 C29 H292 109.470 3.000
MFP C28 C29 N30 109.500 3.000
MFP H291 C29 H292 107.900 3.000
MFP H291 C29 N30 109.470 3.000
MFP H292 C29 N30 109.470 3.000
MFP C29 N30 C32 109.470 3.000
MFP C29 N30 C31 109.470 3.000
MFP C32 N30 C31 109.470 3.000
MFP N30 C32 H323 109.470 3.000
MFP N30 C32 H322 109.470 3.000
MFP N30 C32 H321 109.470 3.000
MFP H323 C32 H322 109.470 3.000
MFP H323 C32 H321 109.470 3.000
MFP H322 C32 H321 109.470 3.000
MFP N30 C31 H313 109.470 3.000
MFP N30 C31 H312 109.470 3.000
MFP N30 C31 H311 109.470 3.000
MFP H313 C31 H312 109.470 3.000
MFP H313 C31 H311 109.470 3.000
MFP H312 C31 H311 109.470 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
MFP var_1 N18 C17 C16 N7 -46.732 20.000 1
MFP var_2 C17 C16 N7 C3 59.999 20.000 1
MFP var_3 C16 N7 C8 C13 -89.995 20.000 1
MFP CONST_1 N7 C8 C9 C10 180.000 0.000 0
MFP CONST_2 C8 C9 C10 C11 0.000 0.000 0
MFP CONST_3 N7 C8 C13 C12 180.000 0.000 0
MFP CONST_4 C8 C13 C12 C11 0.000 0.000 0
MFP CONST_5 C13 C12 C11 C15 180.000 0.000 0
MFP CONST_6 C12 C11 C10 C9 0.000 0.000 0
MFP var_4 C12 C11 C15 H151 90.059 20.000 1
MFP var_5 C16 N7 C3 C4 -0.002 20.000 1
MFP CONST_7 N7 C3 N2 C1 180.000 0.000 0
MFP CONST_8 N7 C3 C4 C5 180.000 0.000 0
MFP CONST_9 C3 C4 C5 N19 180.000 0.000 0
MFP CONST_10 C4 C5 N6 C1 0.000 0.000 0
MFP CONST_11 C5 N6 C1 N2 0.000 0.000 0
MFP CONST_12 N6 C1 N2 C3 0.000 0.000 0
MFP var_6 C4 C5 N19 C20 -174.780 20.000 1
MFP var_7 C5 N19 C20 C25 -146.837 20.000 1
MFP CONST_13 N19 C20 C21 C22 180.000 0.000 0
MFP CONST_14 N19 C20 C25 C24 180.000 0.000 0
MFP CONST_15 C20 C25 C24 C23 0.000 0.000 0
MFP CONST_16 C25 C24 C23 O26 180.000 0.000 0
MFP CONST_17 C24 C23 C22 C21 0.000 0.000 0
MFP CONST_18 C23 C22 C21 C20 0.000 0.000 0
MFP var_8 C24 C23 O26 C27 -0.320 20.000 1
MFP var_9 C23 O26 C27 C28 -179.978 20.000 1
MFP var_10 O26 C27 C28 C29 -179.968 20.000 3
MFP var_11 C27 C28 O33 H33 -59.922 20.000 1
MFP var_12 C27 C28 C29 N30 -178.828 20.000 3
MFP var_13 C28 C29 N30 C31 75.856 20.000 1
MFP var_14 C29 N30 C32 H321 62.183 20.000 1
MFP var_15 C29 N30 C31 H311 179.990 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
MFP chir_01 C28 C27 C29 O33 negativ
MFP chir_02 N30 C29 C31 C32 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
MFP plan-1 C22 0.020
MFP plan-1 C21 0.020
MFP plan-1 C23 0.020
MFP plan-1 H22 0.020
MFP plan-1 C20 0.020
MFP plan-1 C24 0.020
MFP plan-1 C25 0.020
MFP plan-1 N19 0.020
MFP plan-1 H21 0.020
MFP plan-1 O26 0.020
MFP plan-1 H24 0.020
MFP plan-1 H25 0.020
MFP plan-1 H19 0.020
MFP plan-2 C1 0.020
MFP plan-2 N2 0.020
MFP plan-2 N6 0.020
MFP plan-2 H1 0.020
MFP plan-2 C5 0.020
MFP plan-2 C4 0.020
MFP plan-2 C3 0.020
MFP plan-2 N19 0.020
MFP plan-2 H4 0.020
MFP plan-2 N7 0.020
MFP plan-2 H19 0.020
MFP plan-3 C11 0.020
MFP plan-3 C10 0.020
MFP plan-3 C12 0.020
MFP plan-3 C15 0.020
MFP plan-3 C9 0.020
MFP plan-3 C8 0.020
MFP plan-3 C13 0.020
MFP plan-3 H10 0.020
MFP plan-3 BR 0.020
MFP plan-3 N7 0.020
MFP plan-3 H12 0.020
MFP plan-3 H13 0.020
MFP plan-4 N7 0.020
MFP plan-4 C3 0.020
MFP plan-4 C8 0.020
MFP plan-4 C16 0.020
MFP plan-5 N19 0.020
MFP plan-5 C5 0.020
MFP plan-5 C20 0.020
MFP plan-5 H19 0.020
# ------------------------------------------------------
|
