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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
REW REW '"(2S,3S)-1-(4-METHOXYPHENYL)-3-(3-(2' non-polymer 65 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_REW
#
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
REW O27 O O 0.000 0.000 0.000 0.000
REW C26 C C 0.000 -0.337 -0.817 0.830
REW N25 N N 0.000 0.303 -1.624 1.705
REW C28 C CR6 0.000 1.668 -1.796 1.964
REW C29 C CR16 0.000 2.083 -2.704 2.929
REW H29 H H 0.000 1.351 -3.279 3.483
REW C30 C CR16 0.000 3.430 -2.873 3.183
REW H30 H H 0.000 3.754 -3.580 3.937
REW C31 C CR6 0.000 4.368 -2.138 2.474
REW O34 O O2 0.000 5.694 -2.306 2.725
REW C35 C CH3 0.000 6.048 -3.257 3.731
REW H353 H H 0.000 7.103 -3.291 3.829
REW H352 H H 0.000 5.618 -2.970 4.655
REW H351 H H 0.000 5.688 -4.214 3.455
REW C32 C CR16 0.000 3.954 -1.231 1.510
REW H32 H H 0.000 4.686 -0.656 0.957
REW C33 C CR16 0.000 2.608 -1.060 1.255
REW H33 H H 0.000 2.285 -0.352 0.501
REW C24 C CH1 0.000 -0.876 -2.264 2.301
REW H24 H H 0.000 -1.033 -2.009 3.358
REW C36 C C 0.000 -0.991 -3.738 2.008
REW O37 O OC -0.500 -2.008 -4.370 2.369
REW O38 O OC -0.500 -0.068 -4.329 1.404
REW C23 C CH1 0.000 -1.651 -1.370 1.328
REW H23 H H 0.000 -2.271 -0.617 1.835
REW C22 C CH2 0.000 -2.416 -2.157 0.263
REW H221 H H 0.000 -3.086 -2.870 0.749
REW H222 H H 0.000 -1.708 -2.698 -0.368
REW C20 C CR6 0.000 -3.222 -1.205 -0.585
REW C19 C CR16 0.000 -2.665 -0.654 -1.724
REW H19 H H 0.000 -1.650 -0.907 -2.006
REW C18 C CR16 0.000 -3.401 0.218 -2.503
REW H18 H H 0.000 -2.962 0.649 -3.394
REW C21 C CR16 0.000 -4.515 -0.885 -0.223
REW H21 H H 0.000 -4.951 -1.317 0.670
REW C16 C CR6 0.000 -5.256 -0.010 -1.003
REW C17 C CR16 0.000 -4.695 0.542 -2.145
REW H17 H H 0.000 -5.271 1.226 -2.756
REW O15 O O2 0.000 -6.530 0.308 -0.649
REW C14 C CH2 0.000 -7.233 1.215 -1.499
REW H141 H H 0.000 -7.303 0.792 -2.504
REW H142 H H 0.000 -6.694 2.164 -1.543
REW C13 C CH2 0.000 -8.639 1.450 -0.943
REW H131 H H 0.000 -8.567 1.872 0.061
REW H132 H H 0.000 -9.176 0.500 -0.900
REW C3 C CR5 0.000 -9.380 2.408 -1.840
REW C2 C CR5 0.000 -10.141 2.075 -2.898
REW C1 C CH3 0.000 -10.409 0.680 -3.402
REW H13 H H 0.000 -10.566 0.707 -4.449
REW H12A H H 0.000 -9.578 0.060 -3.186
REW H11A H H 0.000 -11.272 0.291 -2.927
REW O6 O O2 0.000 -10.623 3.220 -3.421
REW C5 C CR5 0.000 -10.145 4.239 -2.684
REW N4 N NRD5 0.000 -9.393 3.745 -1.729
REW C7 C CR6 0.000 -10.420 5.673 -2.913
REW C12 C CR16 0.000 -11.241 6.069 -3.970
REW H12 H H 0.000 -11.679 5.327 -4.625
REW C8 C CR16 0.000 -9.861 6.636 -2.072
REW H8 H H 0.000 -9.221 6.335 -1.252
REW C9 C CR16 0.000 -10.126 7.973 -2.288
REW H9 H H 0.000 -9.699 8.721 -1.632
REW C10 C CR16 0.000 -10.936 8.360 -3.341
REW H10 H H 0.000 -11.134 9.411 -3.511
REW C11 C CR16 0.000 -11.494 7.409 -4.178
REW H11 H H 0.000 -12.130 7.718 -4.997
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
REW O27 n/a C26 START
REW C26 O27 C23 .
REW N25 C26 C24 .
REW C28 N25 C29 .
REW C29 C28 C30 .
REW H29 C29 . .
REW C30 C29 C31 .
REW H30 C30 . .
REW C31 C30 C32 .
REW O34 C31 C35 .
REW C35 O34 H351 .
REW H353 C35 . .
REW H352 C35 . .
REW H351 C35 . .
REW C32 C31 C33 .
REW H32 C32 . .
REW C33 C32 H33 .
REW H33 C33 . .
REW C24 N25 C36 .
REW H24 C24 . .
REW C36 C24 O38 .
REW O37 C36 . .
REW O38 C36 . .
REW C23 C26 C22 .
REW H23 C23 . .
REW C22 C23 C20 .
REW H221 C22 . .
REW H222 C22 . .
REW C20 C22 C21 .
REW C19 C20 C18 .
REW H19 C19 . .
REW C18 C19 H18 .
REW H18 C18 . .
REW C21 C20 C16 .
REW H21 C21 . .
REW C16 C21 O15 .
REW C17 C16 H17 .
REW H17 C17 . .
REW O15 C16 C14 .
REW C14 O15 C13 .
REW H141 C14 . .
REW H142 C14 . .
REW C13 C14 C3 .
REW H131 C13 . .
REW H132 C13 . .
REW C3 C13 C2 .
REW C2 C3 O6 .
REW C1 C2 H11A .
REW H13 C1 . .
REW H12A C1 . .
REW H11A C1 . .
REW O6 C2 C5 .
REW C5 O6 C7 .
REW N4 C5 . .
REW C7 C5 C8 .
REW C12 C7 H12 .
REW H12 C12 . .
REW C8 C7 C9 .
REW H8 C8 . .
REW C9 C8 C10 .
REW H9 C9 . .
REW C10 C9 C11 .
REW H10 C10 . .
REW C11 C10 H11 .
REW H11 C11 . END
REW C18 C17 . ADD
REW C23 C24 . ADD
REW C11 C12 . ADD
REW C33 C28 . ADD
REW C3 N4 . 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
REW C18 C19 double 1.390 0.020
REW C18 C17 single 1.390 0.020
REW C19 C20 single 1.390 0.020
REW C17 C16 double 1.390 0.020
REW C20 C22 single 1.511 0.020
REW C21 C20 double 1.390 0.020
REW C22 C23 single 1.524 0.020
REW C16 C21 single 1.390 0.020
REW O15 C16 single 1.370 0.020
REW C14 O15 single 1.426 0.020
REW C13 C14 single 1.524 0.020
REW C3 C13 single 1.510 0.020
REW O38 C36 deloc 1.250 0.020
REW C26 O27 double 1.220 0.020
REW C23 C26 single 1.500 0.020
REW C23 C24 single 1.524 0.020
REW C1 C2 single 1.506 0.020
REW O37 C36 deloc 1.250 0.020
REW C36 C24 single 1.500 0.020
REW N25 C26 single 1.330 0.020
REW C2 C3 double 1.490 0.020
REW C3 N4 single 1.350 0.020
REW O6 C2 single 1.370 0.020
REW C24 N25 single 1.455 0.020
REW C28 N25 single 1.400 0.020
REW C33 C28 double 1.390 0.020
REW C33 C32 single 1.390 0.020
REW C29 C28 single 1.390 0.020
REW N4 C5 double 1.350 0.020
REW C5 O6 single 1.370 0.020
REW C32 C31 double 1.390 0.020
REW C30 C29 double 1.390 0.020
REW C7 C5 single 1.490 0.020
REW C31 C30 single 1.390 0.020
REW O34 C31 single 1.370 0.020
REW C12 C7 double 1.390 0.020
REW C8 C7 single 1.390 0.020
REW C35 O34 single 1.426 0.020
REW C11 C12 single 1.390 0.020
REW C9 C8 double 1.390 0.020
REW C11 C10 double 1.390 0.020
REW C10 C9 single 1.390 0.020
REW H131 C13 single 1.092 0.020
REW H132 C13 single 1.092 0.020
REW H18 C18 single 1.083 0.020
REW H17 C17 single 1.083 0.020
REW H19 C19 single 1.083 0.020
REW H21 C21 single 1.083 0.020
REW H221 C22 single 1.092 0.020
REW H222 C22 single 1.092 0.020
REW H23 C23 single 1.099 0.020
REW H24 C24 single 1.099 0.020
REW H11 C11 single 1.083 0.020
REW H12 C12 single 1.083 0.020
REW H33 C33 single 1.083 0.020
REW H32 C32 single 1.083 0.020
REW H351 C35 single 1.059 0.020
REW H352 C35 single 1.059 0.020
REW H353 C35 single 1.059 0.020
REW H30 C30 single 1.083 0.020
REW H29 C29 single 1.083 0.020
REW H141 C14 single 1.092 0.020
REW H142 C14 single 1.092 0.020
REW H11A C1 single 1.059 0.020
REW H12A C1 single 1.059 0.020
REW H13 C1 single 1.059 0.020
REW H10 C10 single 1.083 0.020
REW H9 C9 single 1.083 0.020
REW H8 C8 single 1.083 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
REW O27 C26 N25 123.000 3.000
REW O27 C26 C23 120.500 3.000
REW N25 C26 C23 116.500 3.000
REW C26 N25 C28 120.000 3.000
REW C26 N25 C24 121.000 3.000
REW C28 N25 C24 120.000 3.000
REW N25 C28 C29 120.000 3.000
REW N25 C28 C33 120.000 3.000
REW C29 C28 C33 120.000 3.000
REW C28 C29 H29 120.000 3.000
REW C28 C29 C30 120.000 3.000
REW H29 C29 C30 120.000 3.000
REW C29 C30 H30 120.000 3.000
REW C29 C30 C31 120.000 3.000
REW H30 C30 C31 120.000 3.000
REW C30 C31 O34 120.000 3.000
REW C30 C31 C32 120.000 3.000
REW O34 C31 C32 120.000 3.000
REW C31 O34 C35 120.000 3.000
REW O34 C35 H353 109.470 3.000
REW O34 C35 H352 109.470 3.000
REW O34 C35 H351 109.470 3.000
REW H353 C35 H352 109.470 3.000
REW H353 C35 H351 109.470 3.000
REW H352 C35 H351 109.470 3.000
REW C31 C32 H32 120.000 3.000
REW C31 C32 C33 120.000 3.000
REW H32 C32 C33 120.000 3.000
REW C32 C33 H33 120.000 3.000
REW C32 C33 C28 120.000 3.000
REW H33 C33 C28 120.000 3.000
REW N25 C24 H24 109.470 3.000
REW N25 C24 C36 111.600 3.000
REW N25 C24 C23 105.000 3.000
REW H24 C24 C36 108.810 3.000
REW H24 C24 C23 108.340 3.000
REW C36 C24 C23 109.470 3.000
REW C24 C36 O37 118.500 3.000
REW C24 C36 O38 118.500 3.000
REW O37 C36 O38 123.000 3.000
REW C26 C23 H23 108.810 3.000
REW C26 C23 C22 109.470 3.000
REW C26 C23 C24 109.470 3.000
REW H23 C23 C22 108.340 3.000
REW H23 C23 C24 108.340 3.000
REW C22 C23 C24 111.000 3.000
REW C23 C22 H221 109.470 3.000
REW C23 C22 H222 109.470 3.000
REW C23 C22 C20 109.470 3.000
REW H221 C22 H222 107.900 3.000
REW H221 C22 C20 109.470 3.000
REW H222 C22 C20 109.470 3.000
REW C22 C20 C19 120.000 3.000
REW C22 C20 C21 120.000 3.000
REW C19 C20 C21 120.000 3.000
REW C20 C19 H19 120.000 3.000
REW C20 C19 C18 120.000 3.000
REW H19 C19 C18 120.000 3.000
REW C19 C18 H18 120.000 3.000
REW C19 C18 C17 120.000 3.000
REW H18 C18 C17 120.000 3.000
REW C20 C21 H21 120.000 3.000
REW C20 C21 C16 120.000 3.000
REW H21 C21 C16 120.000 3.000
REW C21 C16 C17 120.000 3.000
REW C21 C16 O15 120.000 3.000
REW C17 C16 O15 120.000 3.000
REW C16 C17 H17 120.000 3.000
REW C16 C17 C18 120.000 3.000
REW H17 C17 C18 120.000 3.000
REW C16 O15 C14 120.000 3.000
REW O15 C14 H141 109.470 3.000
REW O15 C14 H142 109.470 3.000
REW O15 C14 C13 109.470 3.000
REW H141 C14 H142 107.900 3.000
REW H141 C14 C13 109.470 3.000
REW H142 C14 C13 109.470 3.000
REW C14 C13 H131 109.470 3.000
REW C14 C13 H132 109.470 3.000
REW C14 C13 C3 109.470 3.000
REW H131 C13 H132 107.900 3.000
REW H131 C13 C3 109.470 3.000
REW H132 C13 C3 109.470 3.000
REW C13 C3 C2 126.000 3.000
REW C13 C3 N4 126.000 3.000
REW C2 C3 N4 108.000 3.000
REW C3 C2 C1 126.000 3.000
REW C3 C2 O6 108.000 3.000
REW C1 C2 O6 108.000 3.000
REW C2 C1 H13 109.470 3.000
REW C2 C1 H12A 109.470 3.000
REW C2 C1 H11A 109.470 3.000
REW H13 C1 H12A 109.470 3.000
REW H13 C1 H11A 109.470 3.000
REW H12A C1 H11A 109.470 3.000
REW C2 O6 C5 108.000 3.000
REW O6 C5 N4 108.000 3.000
REW O6 C5 C7 126.000 3.000
REW N4 C5 C7 126.000 3.000
REW C5 N4 C3 108.000 3.000
REW C5 C7 C12 120.000 3.000
REW C5 C7 C8 120.000 3.000
REW C12 C7 C8 120.000 3.000
REW C7 C12 H12 120.000 3.000
REW C7 C12 C11 120.000 3.000
REW H12 C12 C11 120.000 3.000
REW C7 C8 H8 120.000 3.000
REW C7 C8 C9 120.000 3.000
REW H8 C8 C9 120.000 3.000
REW C8 C9 H9 120.000 3.000
REW C8 C9 C10 120.000 3.000
REW H9 C9 C10 120.000 3.000
REW C9 C10 H10 120.000 3.000
REW C9 C10 C11 120.000 3.000
REW H10 C10 C11 120.000 3.000
REW C10 C11 H11 120.000 3.000
REW C10 C11 C12 120.000 3.000
REW H11 C11 C12 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
REW CONST_1 O27 C26 N25 C24 180.000 0.000 0
REW var_1 C26 N25 C28 C29 -179.938 20.000 1
REW CONST_2 N25 C28 C29 C30 180.000 0.000 0
REW CONST_3 C28 C29 C30 C31 0.000 0.000 0
REW CONST_4 C29 C30 C31 C32 0.000 0.000 0
REW var_2 C30 C31 O34 C35 0.020 20.000 1
REW var_3 C31 O34 C35 H351 60.048 20.000 1
REW CONST_5 C30 C31 C32 C33 0.000 0.000 0
REW CONST_6 C31 C32 C33 C28 0.000 0.000 0
REW CONST_7 C32 C33 C28 N25 180.000 0.000 0
REW var_4 C26 N25 C24 C36 113.740 20.000 3
REW var_5 N25 C24 C36 O38 5.789 20.000 3
REW var_6 O27 C26 C23 C22 64.910 20.000 3
REW var_7 C26 C23 C24 N25 0.013 20.000 3
REW var_8 C26 C23 C22 C20 -84.477 20.000 3
REW var_9 C23 C22 C20 C21 -90.022 20.000 2
REW CONST_8 C22 C20 C19 C18 180.000 0.000 0
REW CONST_9 C20 C19 C18 C17 0.000 0.000 0
REW CONST_10 C19 C18 C17 C16 0.000 0.000 0
REW CONST_11 C22 C20 C21 C16 180.000 0.000 0
REW CONST_12 C20 C21 C16 O15 180.000 0.000 0
REW CONST_13 C21 C16 C17 C18 0.000 0.000 0
REW var_10 C21 C16 O15 C14 179.980 20.000 1
REW var_11 C16 O15 C14 C13 -179.996 20.000 1
REW var_12 O15 C14 C13 C3 179.991 20.000 3
REW var_13 C14 C13 C3 C2 90.022 20.000 2
REW CONST_14 C13 C3 N4 C5 180.000 0.000 0
REW CONST_15 C13 C3 C2 O6 180.000 0.000 0
REW var_14 C3 C2 C1 H11A 90.072 20.000 1
REW CONST_16 C3 C2 O6 C5 0.000 0.000 0
REW CONST_17 C2 O6 C5 C7 180.000 0.000 0
REW CONST_18 O6 C5 N4 C3 0.000 0.000 0
REW var_15 O6 C5 C7 C8 179.981 20.000 1
REW CONST_19 C5 C7 C12 C11 180.000 0.000 0
REW CONST_20 C5 C7 C8 C9 180.000 0.000 0
REW CONST_21 C7 C8 C9 C10 0.000 0.000 0
REW CONST_22 C8 C9 C10 C11 0.000 0.000 0
REW CONST_23 C9 C10 C11 C12 0.000 0.000 0
REW CONST_24 C10 C11 C12 C7 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
REW chir_01 C23 C22 C24 C26 negativ
REW chir_02 C24 C23 C36 N25 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
REW plan-1 C18 0.020
REW plan-1 C17 0.020
REW plan-1 C19 0.020
REW plan-1 H18 0.020
REW plan-1 C16 0.020
REW plan-1 C20 0.020
REW plan-1 C21 0.020
REW plan-1 H17 0.020
REW plan-1 O15 0.020
REW plan-1 H19 0.020
REW plan-1 C22 0.020
REW plan-1 H21 0.020
REW plan-2 C11 0.020
REW plan-2 C12 0.020
REW plan-2 C10 0.020
REW plan-2 H11 0.020
REW plan-2 C7 0.020
REW plan-2 C9 0.020
REW plan-2 C8 0.020
REW plan-2 H12 0.020
REW plan-2 C5 0.020
REW plan-2 H10 0.020
REW plan-2 H9 0.020
REW plan-2 H8 0.020
REW plan-3 C33 0.020
REW plan-3 C28 0.020
REW plan-3 C32 0.020
REW plan-3 H33 0.020
REW plan-3 C31 0.020
REW plan-3 C30 0.020
REW plan-3 C29 0.020
REW plan-3 N25 0.020
REW plan-3 H32 0.020
REW plan-3 O34 0.020
REW plan-3 H30 0.020
REW plan-3 H29 0.020
REW plan-4 C36 0.020
REW plan-4 C24 0.020
REW plan-4 O38 0.020
REW plan-4 O37 0.020
REW plan-5 N25 0.020
REW plan-5 C24 0.020
REW plan-5 C28 0.020
REW plan-5 C26 0.020
REW plan-6 C26 0.020
REW plan-6 C23 0.020
REW plan-6 N25 0.020
REW plan-6 O27 0.020
REW plan-7 C3 0.020
REW plan-7 C13 0.020
REW plan-7 N4 0.020
REW plan-7 C2 0.020
REW plan-7 C5 0.020
REW plan-7 O6 0.020
REW plan-7 C7 0.020
REW plan-7 C1 0.020
# ------------------------------------------------------
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