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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
P5C P5C '2-{[(1R,2S)-2-aminocyclohexyl]amino}' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P5C
#
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
P5C O10 O O 0.000 0.000 0.000 0.000
P5C C8 C C 0.000 -0.358 1.161 -0.060
P5C N9 N NH2 0.000 0.557 2.145 -0.156
P5C HN9A H H 0.000 1.545 1.923 -0.179
P5C HN9 H H 0.000 0.264 3.113 -0.206
P5C C4 C CR6 0.000 -1.792 1.491 -0.026
P5C C6 C CR6 0.000 -2.771 0.475 -0.047
P5C N11 N NH1 0.000 -2.404 -0.854 -0.096
P5C HN11 H H 0.000 -1.431 -1.112 -0.008
P5C C12 C CR6 0.000 -3.377 -1.843 -0.269
P5C C17 C CR16 0.000 -3.218 -3.087 0.330
P5C H17 H H 0.000 -2.342 -3.290 0.933
P5C C15 C CR6 0.000 -4.179 -4.064 0.153
P5C C18 C CH3 0.000 -4.008 -5.413 0.802
P5C H18B H H 0.000 -3.459 -5.305 1.701
P5C H18A H H 0.000 -4.960 -5.823 1.018
P5C H18 H H 0.000 -3.486 -6.058 0.145
P5C C14 C CR16 0.000 -5.297 -3.805 -0.617
P5C H14 H H 0.000 -6.049 -4.572 -0.753
P5C C16 C CR16 0.000 -5.457 -2.568 -1.215
P5C H16 H H 0.000 -6.334 -2.369 -1.820
P5C C13 C CR16 0.000 -4.501 -1.586 -1.043
P5C H13 H H 0.000 -4.628 -0.618 -1.510
P5C N1 N NRD6 0.000 -4.054 0.821 -0.016
P5C C2 C CR6 0.000 -4.411 2.096 0.032
P5C N5 N NRD6 0.000 -3.517 3.077 0.052
P5C C3 C CR16 0.000 -2.222 2.822 0.024
P5C H3 H H 0.000 -1.503 3.632 0.040
P5C N7 N NH1 0.000 -5.753 2.411 0.058
P5C HN7 H H 0.000 -6.446 1.677 0.040
P5C C19 C CH1 0.000 -6.174 3.814 0.111
P5C H19 H H 0.000 -5.472 4.429 -0.470
P5C C20 C CH2 0.000 -6.185 4.289 1.565
P5C H20 H H 0.000 -6.497 5.334 1.604
P5C H20A H H 0.000 -5.182 4.194 1.986
P5C C21 C CH2 0.000 -7.162 3.432 2.373
P5C H21 H H 0.000 -7.168 3.770 3.412
P5C H21A H H 0.000 -6.847 2.387 2.334
P5C C22 C CH2 0.000 -8.567 3.566 1.782
P5C H22 H H 0.000 -8.880 4.611 1.823
P5C H22A H H 0.000 -9.264 2.955 2.360
P5C C23 C CH2 0.000 -8.556 3.092 0.328
P5C H23 H H 0.000 -9.559 3.186 -0.093
P5C H23A H H 0.000 -8.243 2.046 0.289
P5C C24 C CH1 0.000 -7.579 3.948 -0.480
P5C H24 H H 0.000 -7.894 5.000 -0.440
P5C N25 N NH2 0.000 -7.568 3.493 -1.877
P5C HN2A H H 0.000 -6.711 3.158 -2.300
P5C HN25 H H 0.000 -8.419 3.512 -2.428
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
P5C O10 n/a C8 START
P5C C8 O10 C4 .
P5C N9 C8 HN9 .
P5C HN9A N9 . .
P5C HN9 N9 . .
P5C C4 C8 C6 .
P5C C6 C4 N1 .
P5C N11 C6 C12 .
P5C HN11 N11 . .
P5C C12 N11 C17 .
P5C C17 C12 C15 .
P5C H17 C17 . .
P5C C15 C17 C14 .
P5C C18 C15 H18 .
P5C H18B C18 . .
P5C H18A C18 . .
P5C H18 C18 . .
P5C C14 C15 C16 .
P5C H14 C14 . .
P5C C16 C14 C13 .
P5C H16 C16 . .
P5C C13 C16 H13 .
P5C H13 C13 . .
P5C N1 C6 C2 .
P5C C2 N1 N7 .
P5C N5 C2 C3 .
P5C C3 N5 H3 .
P5C H3 C3 . .
P5C N7 C2 C19 .
P5C HN7 N7 . .
P5C C19 N7 C20 .
P5C H19 C19 . .
P5C C20 C19 C21 .
P5C H20 C20 . .
P5C H20A C20 . .
P5C C21 C20 C22 .
P5C H21 C21 . .
P5C H21A C21 . .
P5C C22 C21 C23 .
P5C H22 C22 . .
P5C H22A C22 . .
P5C C23 C22 C24 .
P5C H23 C23 . .
P5C H23A C23 . .
P5C C24 C23 N25 .
P5C H24 C24 . .
P5C N25 C24 HN25 .
P5C HN2A N25 . .
P5C HN25 N25 . END
P5C C3 C4 . ADD
P5C C12 C13 . ADD
P5C C19 C24 . 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
P5C C2 N1 double 1.350 0.020
P5C N5 C2 single 1.350 0.020
P5C N7 C2 single 1.350 0.020
P5C C3 C4 single 1.390 0.020
P5C C3 N5 double 1.337 0.020
P5C N1 C6 single 1.350 0.020
P5C C6 C4 double 1.487 0.020
P5C C4 C8 single 1.500 0.020
P5C N11 C6 single 1.350 0.020
P5C C8 O10 double 1.220 0.020
P5C N9 C8 single 1.332 0.020
P5C C12 C13 double 1.390 0.020
P5C C17 C12 single 1.390 0.020
P5C C12 N11 single 1.350 0.020
P5C C13 C16 single 1.390 0.020
P5C C14 C15 single 1.390 0.020
P5C C16 C14 double 1.390 0.020
P5C C15 C17 double 1.390 0.020
P5C C18 C15 single 1.506 0.020
P5C C19 N7 single 1.450 0.020
P5C C19 C24 single 1.524 0.020
P5C C20 C19 single 1.524 0.020
P5C N25 C24 single 1.450 0.020
P5C C24 C23 single 1.524 0.020
P5C C23 C22 single 1.524 0.020
P5C C22 C21 single 1.524 0.020
P5C C21 C20 single 1.524 0.020
P5C H3 C3 single 1.083 0.020
P5C H13 C13 single 1.083 0.020
P5C H14 C14 single 1.083 0.020
P5C H16 C16 single 1.083 0.020
P5C H17 C17 single 1.083 0.020
P5C H18 C18 single 1.059 0.020
P5C H18A C18 single 1.059 0.020
P5C H18B C18 single 1.059 0.020
P5C HN9 N9 single 1.010 0.020
P5C HN9A N9 single 1.010 0.020
P5C HN11 N11 single 1.010 0.020
P5C HN7 N7 single 1.010 0.020
P5C H19 C19 single 1.099 0.020
P5C H24 C24 single 1.099 0.020
P5C HN25 N25 single 1.010 0.020
P5C HN2A N25 single 1.010 0.020
P5C H23 C23 single 1.092 0.020
P5C H23A C23 single 1.092 0.020
P5C H22 C22 single 1.092 0.020
P5C H22A C22 single 1.092 0.020
P5C H21 C21 single 1.092 0.020
P5C H21A C21 single 1.092 0.020
P5C H20 C20 single 1.092 0.020
P5C H20A C20 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
P5C O10 C8 N9 123.000 3.000
P5C O10 C8 C4 120.500 3.000
P5C N9 C8 C4 120.000 3.000
P5C C8 N9 HN9A 120.000 3.000
P5C C8 N9 HN9 120.000 3.000
P5C HN9A N9 HN9 120.000 3.000
P5C C8 C4 C6 120.000 3.000
P5C C8 C4 C3 120.000 3.000
P5C C6 C4 C3 120.000 3.000
P5C C4 C6 N11 120.000 3.000
P5C C4 C6 N1 120.000 3.000
P5C N11 C6 N1 120.000 3.000
P5C C6 N11 HN11 120.000 3.000
P5C C6 N11 C12 120.000 3.000
P5C HN11 N11 C12 120.000 3.000
P5C N11 C12 C17 120.000 3.000
P5C N11 C12 C13 120.000 3.000
P5C C17 C12 C13 120.000 3.000
P5C C12 C17 H17 120.000 3.000
P5C C12 C17 C15 120.000 3.000
P5C H17 C17 C15 120.000 3.000
P5C C17 C15 C18 120.000 3.000
P5C C17 C15 C14 120.000 3.000
P5C C18 C15 C14 120.000 3.000
P5C C15 C18 H18B 109.470 3.000
P5C C15 C18 H18A 109.470 3.000
P5C C15 C18 H18 109.470 3.000
P5C H18B C18 H18A 109.470 3.000
P5C H18B C18 H18 109.470 3.000
P5C H18A C18 H18 109.470 3.000
P5C C15 C14 H14 120.000 3.000
P5C C15 C14 C16 120.000 3.000
P5C H14 C14 C16 120.000 3.000
P5C C14 C16 H16 120.000 3.000
P5C C14 C16 C13 120.000 3.000
P5C H16 C16 C13 120.000 3.000
P5C C16 C13 H13 120.000 3.000
P5C C16 C13 C12 120.000 3.000
P5C H13 C13 C12 120.000 3.000
P5C C6 N1 C2 120.000 3.000
P5C N1 C2 N5 120.000 3.000
P5C N1 C2 N7 120.000 3.000
P5C N5 C2 N7 120.000 3.000
P5C C2 N5 C3 120.000 3.000
P5C N5 C3 H3 120.000 3.000
P5C N5 C3 C4 120.000 3.000
P5C H3 C3 C4 120.000 3.000
P5C C2 N7 HN7 120.000 3.000
P5C C2 N7 C19 120.000 3.000
P5C HN7 N7 C19 118.500 3.000
P5C N7 C19 H19 108.550 3.000
P5C N7 C19 C20 110.000 3.000
P5C N7 C19 C24 110.000 3.000
P5C H19 C19 C20 108.340 3.000
P5C H19 C19 C24 108.340 3.000
P5C C20 C19 C24 111.000 3.000
P5C C19 C20 H20 109.470 3.000
P5C C19 C20 H20A 109.470 3.000
P5C C19 C20 C21 111.000 3.000
P5C H20 C20 H20A 107.900 3.000
P5C H20 C20 C21 109.470 3.000
P5C H20A C20 C21 109.470 3.000
P5C C20 C21 H21 109.470 3.000
P5C C20 C21 H21A 109.470 3.000
P5C C20 C21 C22 111.000 3.000
P5C H21 C21 H21A 107.900 3.000
P5C H21 C21 C22 109.470 3.000
P5C H21A C21 C22 109.470 3.000
P5C C21 C22 H22 109.470 3.000
P5C C21 C22 H22A 109.470 3.000
P5C C21 C22 C23 111.000 3.000
P5C H22 C22 H22A 107.900 3.000
P5C H22 C22 C23 109.470 3.000
P5C H22A C22 C23 109.470 3.000
P5C C22 C23 H23 109.470 3.000
P5C C22 C23 H23A 109.470 3.000
P5C C22 C23 C24 111.000 3.000
P5C H23 C23 H23A 107.900 3.000
P5C H23 C23 C24 109.470 3.000
P5C H23A C23 C24 109.470 3.000
P5C C23 C24 H24 108.340 3.000
P5C C23 C24 N25 109.470 3.000
P5C C23 C24 C19 111.000 3.000
P5C H24 C24 N25 109.470 3.000
P5C H24 C24 C19 108.340 3.000
P5C N25 C24 C19 109.470 3.000
P5C C24 N25 HN2A 120.000 3.000
P5C C24 N25 HN25 120.000 3.000
P5C HN2A N25 HN25 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
P5C CONST_1 O10 C8 N9 HN9 180.000 0.000 0
P5C var_1 O10 C8 C4 C6 -5.717 20.000 1
P5C CONST_2 C8 C4 C6 N1 180.000 0.000 0
P5C var_2 C4 C6 N11 C12 -172.750 20.000 1
P5C var_3 C6 N11 C12 C17 -146.741 20.000 1
P5C CONST_3 N11 C12 C13 C16 180.000 0.000 0
P5C CONST_4 N11 C12 C17 C15 180.000 0.000 0
P5C CONST_5 C12 C17 C15 C14 0.000 0.000 0
P5C var_4 C17 C15 C18 H18 -90.042 20.000 1
P5C CONST_6 C17 C15 C14 C16 0.000 0.000 0
P5C CONST_7 C15 C14 C16 C13 0.000 0.000 0
P5C CONST_8 C14 C16 C13 C12 0.000 0.000 0
P5C CONST_9 C4 C6 N1 C2 0.000 0.000 0
P5C CONST_10 C6 N1 C2 N7 180.000 0.000 0
P5C CONST_11 N1 C2 N5 C3 0.000 0.000 0
P5C CONST_12 C2 N5 C3 C4 0.000 0.000 0
P5C CONST_13 N5 C3 C4 C8 180.000 0.000 0
P5C var_5 N1 C2 N7 C19 -179.993 20.000 1
P5C var_6 C2 N7 C19 C20 -85.023 20.000 3
P5C var_7 N7 C19 C24 C23 60.000 20.000 3
P5C var_8 N7 C19 C20 C21 -60.000 20.000 3
P5C var_9 C19 C20 C21 C22 -60.000 20.000 3
P5C var_10 C20 C21 C22 C23 60.000 20.000 3
P5C var_11 C21 C22 C23 C24 -60.000 20.000 3
P5C var_12 C22 C23 C24 N25 180.000 20.000 3
P5C var_13 C23 C24 N25 HN25 60.005 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
P5C chir_01 C19 N7 C24 C20 negativ
P5C chir_02 C24 C19 N25 C23 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
P5C plan-1 C2 0.020
P5C plan-1 N1 0.020
P5C plan-1 N5 0.020
P5C plan-1 N7 0.020
P5C plan-1 C3 0.020
P5C plan-1 C4 0.020
P5C plan-1 C6 0.020
P5C plan-1 H3 0.020
P5C plan-1 C8 0.020
P5C plan-1 N11 0.020
P5C plan-1 HN7 0.020
P5C plan-1 HN11 0.020
P5C plan-2 C8 0.020
P5C plan-2 C4 0.020
P5C plan-2 O10 0.020
P5C plan-2 N9 0.020
P5C plan-2 HN9A 0.020
P5C plan-2 HN9 0.020
P5C plan-3 C12 0.020
P5C plan-3 C13 0.020
P5C plan-3 C17 0.020
P5C plan-3 N11 0.020
P5C plan-3 C14 0.020
P5C plan-3 C15 0.020
P5C plan-3 C16 0.020
P5C plan-3 H13 0.020
P5C plan-3 H14 0.020
P5C plan-3 C18 0.020
P5C plan-3 H16 0.020
P5C plan-3 H17 0.020
P5C plan-3 HN11 0.020
P5C plan-4 N9 0.020
P5C plan-4 C8 0.020
P5C plan-4 HN9 0.020
P5C plan-4 HN9A 0.020
P5C plan-5 N11 0.020
P5C plan-5 C6 0.020
P5C plan-5 C12 0.020
P5C plan-5 HN11 0.020
P5C plan-6 N7 0.020
P5C plan-6 C2 0.020
P5C plan-6 C19 0.020
P5C plan-6 HN7 0.020
P5C plan-7 N25 0.020
P5C plan-7 C24 0.020
P5C plan-7 HN25 0.020
P5C plan-7 HN2A 0.020
# ------------------------------------------------------
|
