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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
P40 P40 'N-cyclopropyl-4-methyl-3-{2-[(2-morp' non-polymer 61 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P40
#
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
P40 O24 O O 0.000 0.000 0.000 0.000
P40 C19 C C 0.000 0.243 1.101 -0.453
P40 N32 N NH1 0.000 1.508 1.431 -0.780
P40 HN32 H H 0.000 1.710 2.347 -1.157
P40 C20 C CH1 0.000 2.591 0.463 -0.590
P40 H20 H H 0.000 2.294 -0.562 -0.328
P40 C22 C CH2 0.000 3.897 0.974 0.020
P40 H422 H H 0.000 4.644 0.352 0.517
P40 H522 H H 0.000 4.170 2.026 0.129
P40 C21 C CH2 0.000 3.836 0.612 -1.466
P40 H321 H H 0.000 4.105 -0.359 -1.888
P40 H221 H H 0.000 3.631 1.315 -2.276
P40 C15 C CR6 0.000 -0.849 2.079 -0.645
P40 C14 C CR16 0.000 -2.158 1.740 -0.308
P40 H14 H H 0.000 -2.378 0.760 0.096
P40 C16 C CR16 0.000 -0.572 3.345 -1.166
P40 H16 H H 0.000 0.445 3.610 -1.430
P40 C17 C CR16 0.000 -1.591 4.259 -1.345
P40 H17 H H 0.000 -1.370 5.241 -1.744
P40 C18 C CR6 0.000 -2.891 3.925 -1.017
P40 C23 C CH3 0.000 -3.998 4.926 -1.223
P40 H823 H H 0.000 -3.758 5.555 -2.041
P40 H723 H H 0.000 -4.903 4.415 -1.424
P40 H623 H H 0.000 -4.111 5.512 -0.348
P40 C13 C CR6 0.000 -3.179 2.666 -0.492
P40 C10 C CR6 0.000 -4.576 2.312 -0.135
P40 C11 C CR16 0.000 -5.331 3.182 0.669
P40 H11 H H 0.000 -4.886 4.104 1.021
P40 C12 C CR16 0.000 -6.612 2.882 1.011
P40 H12 H H 0.000 -7.181 3.563 1.632
P40 C26 C CR66 0.000 -7.196 1.689 0.559
P40 C25 C CR66 0.000 -6.442 0.803 -0.255
P40 C30 C CR16 0.000 -7.053 -0.387 -0.694
P40 H30 H H 0.000 -6.512 -1.091 -1.314
P40 C9 C CR16 0.000 -5.123 1.129 -0.597
P40 H9 H H 0.000 -4.538 0.461 -1.217
P40 N27 N NRD6 0.000 -8.455 1.357 0.873
P40 C28 C CR6 0.000 -8.975 0.228 0.432
P40 N29 N NRD6 0.000 -8.296 -0.625 -0.333
P40 N31 N NH1 0.000 -10.278 -0.081 0.777
P40 HN31 H H 0.000 -10.811 0.552 1.356
P40 C1 C CH2 0.000 -10.886 -1.327 0.302
P40 H31 H H 0.000 -10.306 -2.176 0.668
P40 H41 H H 0.000 -10.891 -1.335 -0.790
P40 C2 C CH2 0.000 -12.321 -1.425 0.821
P40 H52 H H 0.000 -12.900 -0.574 0.455
P40 H62 H H 0.000 -12.314 -1.415 1.913
P40 N3 N NT 0.000 -12.930 -2.674 0.344
P40 C8 C CH2 0.000 -14.373 -2.696 0.621
P40 H48 H H 0.000 -14.848 -1.833 0.149
P40 H38 H H 0.000 -14.540 -2.656 1.699
P40 C4 C CH2 0.000 -12.268 -3.843 0.941
P40 H74 H H 0.000 -12.398 -3.823 2.025
P40 H84 H H 0.000 -11.202 -3.821 0.704
P40 C5 C CH2 0.000 -12.892 -5.121 0.374
P40 H95 H H 0.000 -12.443 -5.992 0.856
P40 H05 H H 0.000 -12.713 -5.169 -0.702
P40 O6 O O2 0.000 -14.300 -5.109 0.625
P40 C7 C CH2 0.000 -14.977 -3.985 0.056
P40 H27 H H 0.000 -16.038 -4.032 0.307
P40 H17A H H 0.000 -14.860 -3.998 -1.029
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
P40 O24 n/a C19 START
P40 C19 O24 C15 .
P40 N32 C19 C20 .
P40 HN32 N32 . .
P40 C20 N32 C22 .
P40 H20 C20 . .
P40 C22 C20 C21 .
P40 H422 C22 . .
P40 H522 C22 . .
P40 C21 C22 H221 .
P40 H321 C21 . .
P40 H221 C21 . .
P40 C15 C19 C16 .
P40 C14 C15 H14 .
P40 H14 C14 . .
P40 C16 C15 C17 .
P40 H16 C16 . .
P40 C17 C16 C18 .
P40 H17 C17 . .
P40 C18 C17 C13 .
P40 C23 C18 H623 .
P40 H823 C23 . .
P40 H723 C23 . .
P40 H623 C23 . .
P40 C13 C18 C10 .
P40 C10 C13 C11 .
P40 C11 C10 C12 .
P40 H11 C11 . .
P40 C12 C11 C26 .
P40 H12 C12 . .
P40 C26 C12 N27 .
P40 C25 C26 C9 .
P40 C30 C25 H30 .
P40 H30 C30 . .
P40 C9 C25 H9 .
P40 H9 C9 . .
P40 N27 C26 C28 .
P40 C28 N27 N31 .
P40 N29 C28 . .
P40 N31 C28 C1 .
P40 HN31 N31 . .
P40 C1 N31 C2 .
P40 H31 C1 . .
P40 H41 C1 . .
P40 C2 C1 N3 .
P40 H52 C2 . .
P40 H62 C2 . .
P40 N3 C2 C4 .
P40 C8 N3 H38 .
P40 H48 C8 . .
P40 H38 C8 . .
P40 C4 N3 C5 .
P40 H74 C4 . .
P40 H84 C4 . .
P40 C5 C4 O6 .
P40 H95 C5 . .
P40 H05 C5 . .
P40 O6 C5 C7 .
P40 C7 O6 H17A .
P40 H27 C7 . .
P40 H17A C7 . END
P40 C7 C8 . ADD
P40 C9 C10 . ADD
P40 C13 C14 . ADD
P40 C20 C21 . ADD
P40 N29 C30 . 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
P40 C2 C1 single 1.524 0.020
P40 C1 N31 single 1.450 0.020
P40 H31 C1 single 1.092 0.020
P40 H41 C1 single 1.092 0.020
P40 N3 C2 single 1.469 0.020
P40 H52 C2 single 1.092 0.020
P40 H62 C2 single 1.092 0.020
P40 C7 C8 single 1.524 0.020
P40 C7 O6 single 1.426 0.020
P40 H17A C7 single 1.092 0.020
P40 H27 C7 single 1.092 0.020
P40 C8 N3 single 1.469 0.020
P40 H38 C8 single 1.092 0.020
P40 H48 C8 single 1.092 0.020
P40 C9 C10 double 1.390 0.020
P40 C9 C25 single 1.390 0.020
P40 H9 C9 single 1.083 0.020
P40 C11 C10 single 1.390 0.020
P40 C10 C13 single 1.487 0.020
P40 C12 C11 double 1.390 0.020
P40 H11 C11 single 1.083 0.020
P40 C26 C12 single 1.390 0.020
P40 H12 C12 single 1.083 0.020
P40 C13 C14 double 1.390 0.020
P40 C13 C18 single 1.487 0.020
P40 C14 C15 single 1.390 0.020
P40 H14 C14 single 1.083 0.020
P40 C16 C15 double 1.390 0.020
P40 C15 C19 single 1.500 0.020
P40 C17 C16 single 1.390 0.020
P40 H16 C16 single 1.083 0.020
P40 C19 O24 double 1.220 0.020
P40 N32 C19 single 1.330 0.020
P40 C20 C21 single 1.524 0.020
P40 C22 C20 single 1.524 0.020
P40 C20 N32 single 1.450 0.020
P40 H20 C20 single 1.099 0.020
P40 C21 C22 single 1.524 0.020
P40 H221 C21 single 1.092 0.020
P40 H321 C21 single 1.092 0.020
P40 H422 C22 single 1.092 0.020
P40 H522 C22 single 1.092 0.020
P40 N29 C30 double 1.337 0.020
P40 N29 C28 single 1.350 0.020
P40 C30 C25 single 1.390 0.020
P40 H30 C30 single 1.083 0.020
P40 C4 N3 single 1.469 0.020
P40 C5 C4 single 1.524 0.020
P40 H74 C4 single 1.092 0.020
P40 H84 C4 single 1.092 0.020
P40 O6 C5 single 1.426 0.020
P40 H95 C5 single 1.092 0.020
P40 H05 C5 single 1.092 0.020
P40 C18 C17 double 1.390 0.020
P40 H17 C17 single 1.083 0.020
P40 C23 C18 single 1.506 0.020
P40 H623 C23 single 1.059 0.020
P40 H723 C23 single 1.059 0.020
P40 H823 C23 single 1.059 0.020
P40 C25 C26 double 1.490 0.020
P40 N27 C26 single 1.350 0.020
P40 C28 N27 double 1.350 0.020
P40 N31 C28 single 1.350 0.020
P40 HN31 N31 single 1.010 0.020
P40 HN32 N32 single 1.010 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
P40 O24 C19 N32 123.000 3.000
P40 O24 C19 C15 120.500 3.000
P40 N32 C19 C15 120.000 3.000
P40 C19 N32 HN32 120.000 3.000
P40 C19 N32 C20 121.500 3.000
P40 HN32 N32 C20 118.500 3.000
P40 N32 C20 H20 108.550 3.000
P40 N32 C20 C22 110.000 3.000
P40 N32 C20 C21 110.000 3.000
P40 H20 C20 C22 108.340 3.000
P40 H20 C20 C21 108.340 3.000
P40 C22 C20 C21 60.000 3.000
P40 C20 C22 H422 109.470 3.000
P40 C20 C22 H522 109.470 3.000
P40 C20 C22 C21 60.000 3.000
P40 H422 C22 H522 107.900 3.000
P40 H422 C22 C21 109.470 3.000
P40 H522 C22 C21 109.470 3.000
P40 C22 C21 H321 109.470 3.000
P40 C22 C21 H221 109.470 3.000
P40 C22 C21 C20 60.000 3.000
P40 H321 C21 H221 107.900 3.000
P40 H321 C21 C20 109.470 3.000
P40 H221 C21 C20 109.470 3.000
P40 C19 C15 C14 120.000 3.000
P40 C19 C15 C16 120.000 3.000
P40 C14 C15 C16 120.000 3.000
P40 C15 C14 H14 120.000 3.000
P40 C15 C14 C13 120.000 3.000
P40 H14 C14 C13 120.000 3.000
P40 C15 C16 H16 120.000 3.000
P40 C15 C16 C17 120.000 3.000
P40 H16 C16 C17 120.000 3.000
P40 C16 C17 H17 120.000 3.000
P40 C16 C17 C18 120.000 3.000
P40 H17 C17 C18 120.000 3.000
P40 C17 C18 C23 120.000 3.000
P40 C17 C18 C13 120.000 3.000
P40 C23 C18 C13 120.000 3.000
P40 C18 C23 H823 109.470 3.000
P40 C18 C23 H723 109.470 3.000
P40 C18 C23 H623 109.470 3.000
P40 H823 C23 H723 109.470 3.000
P40 H823 C23 H623 109.470 3.000
P40 H723 C23 H623 109.470 3.000
P40 C18 C13 C10 120.000 3.000
P40 C18 C13 C14 120.000 3.000
P40 C10 C13 C14 120.000 3.000
P40 C13 C10 C11 120.000 3.000
P40 C13 C10 C9 120.000 3.000
P40 C11 C10 C9 120.000 3.000
P40 C10 C11 H11 120.000 3.000
P40 C10 C11 C12 120.000 3.000
P40 H11 C11 C12 120.000 3.000
P40 C11 C12 H12 120.000 3.000
P40 C11 C12 C26 120.000 3.000
P40 H12 C12 C26 120.000 3.000
P40 C12 C26 C25 120.000 3.000
P40 C12 C26 N27 120.000 3.000
P40 C25 C26 N27 120.000 3.000
P40 C26 C25 C30 120.000 3.000
P40 C26 C25 C9 120.000 3.000
P40 C30 C25 C9 120.000 3.000
P40 C25 C30 H30 120.000 3.000
P40 C25 C30 N29 120.000 3.000
P40 H30 C30 N29 120.000 3.000
P40 C25 C9 H9 120.000 3.000
P40 C25 C9 C10 120.000 3.000
P40 H9 C9 C10 120.000 3.000
P40 C26 N27 C28 120.000 3.000
P40 N27 C28 N29 120.000 3.000
P40 N27 C28 N31 120.000 3.000
P40 N29 C28 N31 120.000 3.000
P40 C28 N29 C30 120.000 3.000
P40 C28 N31 HN31 120.000 3.000
P40 C28 N31 C1 120.000 3.000
P40 HN31 N31 C1 118.500 3.000
P40 N31 C1 H31 109.470 3.000
P40 N31 C1 H41 109.470 3.000
P40 N31 C1 C2 112.000 3.000
P40 H31 C1 H41 107.900 3.000
P40 H31 C1 C2 109.470 3.000
P40 H41 C1 C2 109.470 3.000
P40 C1 C2 H52 109.470 3.000
P40 C1 C2 H62 109.470 3.000
P40 C1 C2 N3 109.470 3.000
P40 H52 C2 H62 107.900 3.000
P40 H52 C2 N3 109.470 3.000
P40 H62 C2 N3 109.470 3.000
P40 C2 N3 C8 109.470 3.000
P40 C2 N3 C4 109.470 3.000
P40 C8 N3 C4 109.470 3.000
P40 N3 C8 H48 109.470 3.000
P40 N3 C8 H38 109.470 3.000
P40 N3 C8 C7 109.470 3.000
P40 H48 C8 H38 107.900 3.000
P40 H48 C8 C7 109.470 3.000
P40 H38 C8 C7 109.470 3.000
P40 N3 C4 H74 109.470 3.000
P40 N3 C4 H84 109.470 3.000
P40 N3 C4 C5 109.470 3.000
P40 H74 C4 H84 107.900 3.000
P40 H74 C4 C5 109.470 3.000
P40 H84 C4 C5 109.470 3.000
P40 C4 C5 H95 109.470 3.000
P40 C4 C5 H05 109.470 3.000
P40 C4 C5 O6 109.470 3.000
P40 H95 C5 H05 107.900 3.000
P40 H95 C5 O6 109.470 3.000
P40 H05 C5 O6 109.470 3.000
P40 C5 O6 C7 111.800 3.000
P40 O6 C7 H27 109.470 3.000
P40 O6 C7 H17A 109.470 3.000
P40 O6 C7 C8 109.470 3.000
P40 H27 C7 H17A 107.900 3.000
P40 H27 C7 C8 109.470 3.000
P40 H17A C7 C8 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
P40 CONST_1 O24 C19 N32 C20 0.000 0.000 0
P40 var_1 C19 N32 C20 C22 -136.355 20.000 3
P40 var_2 N32 C20 C21 C22 107.481 20.000 3
P40 var_3 N32 C20 C22 C21 -107.552 20.000 3
P40 var_4 O24 C19 C15 C16 -179.982 20.000 1
P40 CONST_2 C19 C15 C14 C13 180.000 0.000 0
P40 CONST_3 C19 C15 C16 C17 180.000 0.000 0
P40 CONST_4 C15 C16 C17 C18 0.000 0.000 0
P40 CONST_5 C16 C17 C18 C13 0.000 0.000 0
P40 var_5 C17 C18 C23 H623 -89.742 20.000 1
P40 CONST_6 C17 C18 C13 C10 180.000 0.000 0
P40 CONST_7 C18 C13 C14 C15 0.000 0.000 0
P40 CONST_8 C18 C13 C10 C11 0.000 0.000 0
P40 CONST_9 C13 C10 C11 C12 180.000 0.000 0
P40 CONST_10 C10 C11 C12 C26 0.000 0.000 0
P40 CONST_11 C11 C12 C26 N27 180.000 0.000 0
P40 CONST_12 C12 C26 C25 C9 0.000 0.000 0
P40 CONST_13 C26 C25 C30 N29 0.000 0.000 0
P40 CONST_14 C26 C25 C9 C10 0.000 0.000 0
P40 CONST_15 C25 C9 C10 C13 180.000 0.000 0
P40 CONST_16 C12 C26 N27 C28 180.000 0.000 0
P40 CONST_17 C26 N27 C28 N31 180.000 0.000 0
P40 CONST_18 N27 C28 N29 C30 0.000 0.000 0
P40 CONST_19 C28 N29 C30 C25 0.000 0.000 0
P40 var_6 N27 C28 N31 C1 179.928 20.000 1
P40 var_7 C28 N31 C1 C2 -179.990 20.000 3
P40 var_8 N31 C1 C2 N3 -179.983 20.000 3
P40 var_9 C1 C2 N3 C4 66.365 20.000 1
P40 var_10 C2 N3 C8 C7 180.000 20.000 1
P40 var_11 C2 N3 C4 C5 180.000 20.000 1
P40 var_12 N3 C4 C5 O6 -60.000 20.000 3
P40 var_13 C4 C5 O6 C7 60.000 20.000 1
P40 var_14 C5 O6 C7 C8 -60.000 20.000 1
P40 var_15 O6 C7 C8 N3 60.000 20.000 3
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
P40 chir_01 C20 C21 C22 N32 negativ
P40 chir_02 N3 C2 C8 C4 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
P40 plan-1 C9 0.020
P40 plan-1 C10 0.020
P40 plan-1 C25 0.020
P40 plan-1 H9 0.020
P40 plan-1 C11 0.020
P40 plan-1 C12 0.020
P40 plan-1 C13 0.020
P40 plan-1 H11 0.020
P40 plan-1 C26 0.020
P40 plan-1 H12 0.020
P40 plan-1 N29 0.020
P40 plan-1 C30 0.020
P40 plan-1 C28 0.020
P40 plan-1 N27 0.020
P40 plan-1 H30 0.020
P40 plan-1 N31 0.020
P40 plan-1 HN31 0.020
P40 plan-2 C13 0.020
P40 plan-2 C10 0.020
P40 plan-2 C14 0.020
P40 plan-2 C18 0.020
P40 plan-2 C15 0.020
P40 plan-2 C16 0.020
P40 plan-2 C17 0.020
P40 plan-2 H14 0.020
P40 plan-2 C19 0.020
P40 plan-2 H16 0.020
P40 plan-2 H17 0.020
P40 plan-2 C23 0.020
P40 plan-3 C19 0.020
P40 plan-3 C15 0.020
P40 plan-3 O24 0.020
P40 plan-3 N32 0.020
P40 plan-3 HN32 0.020
P40 plan-4 N31 0.020
P40 plan-4 C1 0.020
P40 plan-4 C28 0.020
P40 plan-4 HN31 0.020
P40 plan-5 N32 0.020
P40 plan-5 C19 0.020
P40 plan-5 C20 0.020
P40 plan-5 HN32 0.020
# ------------------------------------------------------
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