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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
YC2 YC2 '"N-{[(1S)-1-carboxy-5-{[(4-iodopheny' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YC2
#
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
YC2 O3 O OC -0.500 0.000 0.000 0.000
YC2 C2 C C 0.000 -0.749 0.649 0.764
YC2 O1 O OC -0.500 -0.571 1.877 0.920
YC2 C4 C CH2 0.000 -1.867 -0.049 1.495
YC2 H4 H H 0.000 -1.451 -0.831 2.133
YC2 H4A H H 0.000 -2.550 -0.497 0.770
YC2 C5 C CH2 0.000 -2.626 0.964 2.354
YC2 H5 H H 0.000 -3.039 1.746 1.714
YC2 H5A H H 0.000 -1.940 1.411 3.077
YC2 C6 C CH1 0.000 -3.761 0.256 3.096
YC2 H6 H H 0.000 -3.353 -0.588 3.670
YC2 C7 C C 0.000 -4.430 1.225 4.035
YC2 O8 O OC -0.500 -5.646 1.485 3.905
YC2 O9 O OC -0.500 -3.768 1.771 4.946
YC2 N10 N NH1 0.000 -4.741 -0.241 2.128
YC2 HN10 H H 0.000 -4.828 0.201 1.224
YC2 C11 C C 0.000 -5.528 -1.289 2.443
YC2 O31 O O 0.000 -5.424 -1.822 3.531
YC2 N12 N NH1 0.000 -6.430 -1.747 1.553
YC2 HN12 H H 0.000 -6.517 -1.304 0.649
YC2 C13 C CH1 0.000 -7.286 -2.886 1.895
YC2 H13 H H 0.000 -7.536 -2.847 2.964
YC2 C28 C C 0.000 -6.555 -4.170 1.597
YC2 O29 O OC -0.500 -5.396 -4.135 1.129
YC2 O30 O OC -0.500 -7.109 -5.270 1.818
YC2 C14 C CH2 0.000 -8.571 -2.826 1.067
YC2 H14 H H 0.000 -9.167 -3.721 1.257
YC2 H14A H H 0.000 -8.318 -2.777 0.006
YC2 C15 C CH2 0.000 -9.373 -1.584 1.460
YC2 H15 H H 0.000 -8.775 -0.690 1.271
YC2 H15A H H 0.000 -9.624 -1.634 2.522
YC2 C16 C CH2 0.000 -10.659 -1.524 0.632
YC2 H16 H H 0.000 -11.255 -2.419 0.822
YC2 H16A H H 0.000 -10.406 -1.475 -0.429
YC2 C17 C CH2 0.000 -11.461 -0.282 1.025
YC2 H17 H H 0.000 -10.863 0.612 0.836
YC2 H17A H H 0.000 -11.712 -0.333 2.087
YC2 N18 N NH1 0.000 -12.691 -0.225 0.233
YC2 HN18 H H 0.000 -12.888 -0.946 -0.446
YC2 C19 C C 0.000 -13.561 0.791 0.410
YC2 O27 O O 0.000 -13.323 1.658 1.226
YC2 C20 C CR6 0.000 -14.803 0.848 -0.391
YC2 C21 C CR16 0.000 -15.704 1.899 -0.210
YC2 H21 H H 0.000 -15.495 2.674 0.517
YC2 C22 C CR16 0.000 -16.861 1.947 -0.960
YC2 H22 H H 0.000 -17.562 2.761 -0.820
YC2 C26 C CR16 0.000 -15.080 -0.149 -1.326
YC2 H26 H H 0.000 -14.385 -0.968 -1.469
YC2 C25 C CR16 0.000 -16.240 -0.090 -2.070
YC2 H25 H H 0.000 -16.457 -0.863 -2.796
YC2 C23 C CR6 0.000 -17.128 0.958 -1.889
YC2 I24 I I 0.000 -18.888 1.039 -3.023
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
YC2 O3 n/a C2 START
YC2 C2 O3 C4 .
YC2 O1 C2 . .
YC2 C4 C2 C5 .
YC2 H4 C4 . .
YC2 H4A C4 . .
YC2 C5 C4 C6 .
YC2 H5 C5 . .
YC2 H5A C5 . .
YC2 C6 C5 N10 .
YC2 H6 C6 . .
YC2 C7 C6 O9 .
YC2 O8 C7 . .
YC2 O9 C7 . .
YC2 N10 C6 C11 .
YC2 HN10 N10 . .
YC2 C11 N10 N12 .
YC2 O31 C11 . .
YC2 N12 C11 C13 .
YC2 HN12 N12 . .
YC2 C13 N12 C14 .
YC2 H13 C13 . .
YC2 C28 C13 O30 .
YC2 O29 C28 . .
YC2 O30 C28 . .
YC2 C14 C13 C15 .
YC2 H14 C14 . .
YC2 H14A C14 . .
YC2 C15 C14 C16 .
YC2 H15 C15 . .
YC2 H15A C15 . .
YC2 C16 C15 C17 .
YC2 H16 C16 . .
YC2 H16A C16 . .
YC2 C17 C16 N18 .
YC2 H17 C17 . .
YC2 H17A C17 . .
YC2 N18 C17 C19 .
YC2 HN18 N18 . .
YC2 C19 N18 C20 .
YC2 O27 C19 . .
YC2 C20 C19 C26 .
YC2 C21 C20 C22 .
YC2 H21 C21 . .
YC2 C22 C21 H22 .
YC2 H22 C22 . .
YC2 C26 C20 C25 .
YC2 H26 C26 . .
YC2 C25 C26 C23 .
YC2 H25 C25 . .
YC2 C23 C25 I24 .
YC2 I24 C23 . END
YC2 C23 C22 . 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
YC2 I24 C23 single 2.090 0.020
YC2 C23 C22 double 1.390 0.020
YC2 C23 C25 single 1.390 0.020
YC2 C22 C21 single 1.390 0.020
YC2 H22 C22 single 1.083 0.020
YC2 C21 C20 double 1.390 0.020
YC2 H21 C21 single 1.083 0.020
YC2 C25 C26 double 1.390 0.020
YC2 H25 C25 single 1.083 0.020
YC2 C26 C20 single 1.390 0.020
YC2 H26 C26 single 1.083 0.020
YC2 C20 C19 single 1.500 0.020
YC2 O27 C19 double 1.220 0.020
YC2 C19 N18 single 1.330 0.020
YC2 N18 C17 single 1.450 0.020
YC2 HN18 N18 single 1.010 0.020
YC2 C17 C16 single 1.524 0.020
YC2 H17 C17 single 1.092 0.020
YC2 H17A C17 single 1.092 0.020
YC2 C16 C15 single 1.524 0.020
YC2 H16 C16 single 1.092 0.020
YC2 H16A C16 single 1.092 0.020
YC2 C15 C14 single 1.524 0.020
YC2 H15 C15 single 1.092 0.020
YC2 H15A C15 single 1.092 0.020
YC2 C14 C13 single 1.524 0.020
YC2 H14 C14 single 1.092 0.020
YC2 H14A C14 single 1.092 0.020
YC2 C13 N12 single 1.450 0.020
YC2 C28 C13 single 1.500 0.020
YC2 H13 C13 single 1.099 0.020
YC2 O29 C28 deloc 1.250 0.020
YC2 O30 C28 deloc 1.250 0.020
YC2 N12 C11 single 1.330 0.020
YC2 HN12 N12 single 1.010 0.020
YC2 O31 C11 double 1.220 0.020
YC2 C11 N10 single 1.330 0.020
YC2 N10 C6 single 1.450 0.020
YC2 HN10 N10 single 1.010 0.020
YC2 C7 C6 single 1.500 0.020
YC2 C6 C5 single 1.524 0.020
YC2 H6 C6 single 1.099 0.020
YC2 O8 C7 deloc 1.250 0.020
YC2 O9 C7 deloc 1.250 0.020
YC2 C5 C4 single 1.524 0.020
YC2 H5 C5 single 1.092 0.020
YC2 H5A C5 single 1.092 0.020
YC2 C4 C2 single 1.510 0.020
YC2 H4 C4 single 1.092 0.020
YC2 H4A C4 single 1.092 0.020
YC2 O1 C2 deloc 1.250 0.020
YC2 C2 O3 deloc 1.250 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
YC2 O3 C2 O1 123.000 3.000
YC2 O3 C2 C4 118.500 3.000
YC2 O1 C2 C4 118.500 3.000
YC2 C2 C4 H4 109.470 3.000
YC2 C2 C4 H4A 109.470 3.000
YC2 C2 C4 C5 109.470 3.000
YC2 H4 C4 H4A 107.900 3.000
YC2 H4 C4 C5 109.470 3.000
YC2 H4A C4 C5 109.470 3.000
YC2 C4 C5 H5 109.470 3.000
YC2 C4 C5 H5A 109.470 3.000
YC2 C4 C5 C6 111.000 3.000
YC2 H5 C5 H5A 107.900 3.000
YC2 H5 C5 C6 109.470 3.000
YC2 H5A C5 C6 109.470 3.000
YC2 C5 C6 H6 108.340 3.000
YC2 C5 C6 C7 109.470 3.000
YC2 C5 C6 N10 110.000 3.000
YC2 H6 C6 C7 108.810 3.000
YC2 H6 C6 N10 108.550 3.000
YC2 C7 C6 N10 111.600 3.000
YC2 C6 C7 O8 118.500 3.000
YC2 C6 C7 O9 118.500 3.000
YC2 O8 C7 O9 123.000 3.000
YC2 C6 N10 HN10 118.500 3.000
YC2 C6 N10 C11 121.500 3.000
YC2 HN10 N10 C11 120.000 3.000
YC2 N10 C11 O31 123.000 3.000
YC2 N10 C11 N12 120.000 3.000
YC2 O31 C11 N12 123.000 3.000
YC2 C11 N12 HN12 120.000 3.000
YC2 C11 N12 C13 121.500 3.000
YC2 HN12 N12 C13 118.500 3.000
YC2 N12 C13 H13 108.550 3.000
YC2 N12 C13 C28 111.600 3.000
YC2 N12 C13 C14 110.000 3.000
YC2 H13 C13 C28 108.810 3.000
YC2 H13 C13 C14 108.340 3.000
YC2 C28 C13 C14 109.470 3.000
YC2 C13 C28 O29 118.500 3.000
YC2 C13 C28 O30 118.500 3.000
YC2 O29 C28 O30 123.000 3.000
YC2 C13 C14 H14 109.470 3.000
YC2 C13 C14 H14A 109.470 3.000
YC2 C13 C14 C15 111.000 3.000
YC2 H14 C14 H14A 107.900 3.000
YC2 H14 C14 C15 109.470 3.000
YC2 H14A C14 C15 109.470 3.000
YC2 C14 C15 H15 109.470 3.000
YC2 C14 C15 H15A 109.470 3.000
YC2 C14 C15 C16 111.000 3.000
YC2 H15 C15 H15A 107.900 3.000
YC2 H15 C15 C16 109.470 3.000
YC2 H15A C15 C16 109.470 3.000
YC2 C15 C16 H16 109.470 3.000
YC2 C15 C16 H16A 109.470 3.000
YC2 C15 C16 C17 111.000 3.000
YC2 H16 C16 H16A 107.900 3.000
YC2 H16 C16 C17 109.470 3.000
YC2 H16A C16 C17 109.470 3.000
YC2 C16 C17 H17 109.470 3.000
YC2 C16 C17 H17A 109.470 3.000
YC2 C16 C17 N18 112.000 3.000
YC2 H17 C17 H17A 107.900 3.000
YC2 H17 C17 N18 109.470 3.000
YC2 H17A C17 N18 109.470 3.000
YC2 C17 N18 HN18 118.500 3.000
YC2 C17 N18 C19 121.500 3.000
YC2 HN18 N18 C19 120.000 3.000
YC2 N18 C19 O27 123.000 3.000
YC2 N18 C19 C20 120.000 3.000
YC2 O27 C19 C20 120.500 3.000
YC2 C19 C20 C21 120.000 3.000
YC2 C19 C20 C26 120.000 3.000
YC2 C21 C20 C26 120.000 3.000
YC2 C20 C21 H21 120.000 3.000
YC2 C20 C21 C22 120.000 3.000
YC2 H21 C21 C22 120.000 3.000
YC2 C21 C22 H22 120.000 3.000
YC2 C21 C22 C23 120.000 3.000
YC2 H22 C22 C23 120.000 3.000
YC2 C20 C26 H26 120.000 3.000
YC2 C20 C26 C25 120.000 3.000
YC2 H26 C26 C25 120.000 3.000
YC2 C26 C25 H25 120.000 3.000
YC2 C26 C25 C23 120.000 3.000
YC2 H25 C25 C23 120.000 3.000
YC2 C25 C23 I24 120.000 3.000
YC2 C25 C23 C22 120.000 3.000
YC2 I24 C23 C22 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
YC2 var_1 O3 C2 C4 C5 -179.965 20.000 3
YC2 var_2 C2 C4 C5 C6 179.987 20.000 3
YC2 var_3 C4 C5 C6 N10 -64.989 20.000 3
YC2 var_4 C5 C6 C7 O9 -59.974 20.000 3
YC2 var_5 C5 C6 N10 C11 154.949 20.000 3
YC2 CONST_1 C6 N10 C11 N12 180.000 0.000 0
YC2 CONST_2 N10 C11 N12 C13 180.000 0.000 0
YC2 var_6 C11 N12 C13 C14 154.978 20.000 3
YC2 var_7 N12 C13 C28 O30 179.989 20.000 3
YC2 var_8 N12 C13 C14 C15 -64.947 20.000 3
YC2 var_9 C13 C14 C15 C16 180.000 20.000 3
YC2 var_10 C14 C15 C16 C17 180.000 20.000 3
YC2 var_11 C15 C16 C17 N18 179.983 20.000 3
YC2 var_12 C16 C17 N18 C19 179.972 20.000 3
YC2 CONST_3 C17 N18 C19 C20 180.000 0.000 0
YC2 var_13 N18 C19 C20 C26 0.220 20.000 1
YC2 CONST_4 C19 C20 C21 C22 180.000 0.000 0
YC2 CONST_5 C20 C21 C22 C23 0.000 0.000 0
YC2 CONST_6 C19 C20 C26 C25 180.000 0.000 0
YC2 CONST_7 C20 C26 C25 C23 0.000 0.000 0
YC2 CONST_8 C26 C25 C23 I24 180.000 0.000 0
YC2 CONST_9 C25 C23 C22 C21 0.000 0.000 0
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
YC2 chir_01 C13 C14 C28 N12 negativ
YC2 chir_02 C6 N10 C7 C5 positiv
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
YC2 plan-1 C23 0.020
YC2 plan-1 I24 0.020
YC2 plan-1 C22 0.020
YC2 plan-1 C25 0.020
YC2 plan-1 C21 0.020
YC2 plan-1 C26 0.020
YC2 plan-1 C20 0.020
YC2 plan-1 H22 0.020
YC2 plan-1 H21 0.020
YC2 plan-1 H25 0.020
YC2 plan-1 H26 0.020
YC2 plan-1 C19 0.020
YC2 plan-2 C19 0.020
YC2 plan-2 C20 0.020
YC2 plan-2 O27 0.020
YC2 plan-2 N18 0.020
YC2 plan-2 HN18 0.020
YC2 plan-3 N18 0.020
YC2 plan-3 C19 0.020
YC2 plan-3 C17 0.020
YC2 plan-3 HN18 0.020
YC2 plan-4 C28 0.020
YC2 plan-4 C13 0.020
YC2 plan-4 O30 0.020
YC2 plan-4 O29 0.020
YC2 plan-5 N12 0.020
YC2 plan-5 C13 0.020
YC2 plan-5 C11 0.020
YC2 plan-5 HN12 0.020
YC2 plan-6 C11 0.020
YC2 plan-6 N12 0.020
YC2 plan-6 O31 0.020
YC2 plan-6 N10 0.020
YC2 plan-6 HN12 0.020
YC2 plan-6 HN10 0.020
YC2 plan-7 N10 0.020
YC2 plan-7 C11 0.020
YC2 plan-7 C6 0.020
YC2 plan-7 HN10 0.020
YC2 plan-8 C7 0.020
YC2 plan-8 C6 0.020
YC2 plan-8 O9 0.020
YC2 plan-8 O8 0.020
YC2 plan-9 C2 0.020
YC2 plan-9 C4 0.020
YC2 plan-9 O1 0.020
YC2 plan-9 O3 0.020
# ------------------------------------------------------
|
