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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
A0H A0H 'N-(3-{3-chloro-8-[(4-morpholin-4-ylp' non-polymer 60 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A0H
#
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
A0H O17 O OS 0.000 0.000 0.000 0.000
A0H S14 S ST 0.000 -0.679 0.206 1.231
A0H O15 O OS 0.000 -0.202 1.147 2.182
A0H C16 C CH3 0.000 -1.040 -1.382 2.032
A0H H16B H H 0.000 -0.141 -1.859 2.366
A0H H16A H H 0.000 -1.675 -1.249 2.883
A0H H16 H H 0.000 -1.533 -2.052 1.358
A0H N13 N NH1 0.000 -2.163 0.790 0.785
A0H HN13 H H 0.000 -2.390 0.901 -0.193
A0H C12 C CH2 0.000 -3.148 1.146 1.811
A0H H12 H H 0.000 -2.659 1.718 2.602
A0H H12A H H 0.000 -3.578 0.236 2.234
A0H C11 C CR6 0.000 -4.240 1.978 1.190
A0H C10 C CR16 0.000 -5.356 1.364 0.660
A0H H10 H H 0.000 -5.447 0.285 0.690
A0H C18 C CR16 0.000 -4.123 3.356 1.153
A0H H18 H H 0.000 -3.245 3.834 1.570
A0H C19 C CR16 0.000 -5.122 4.125 0.585
A0H H19 H H 0.000 -5.026 5.203 0.562
A0H C20 C CR16 0.000 -6.240 3.521 0.047
A0H H20 H H 0.000 -7.018 4.124 -0.405
A0H C09 C CR6 0.000 -6.366 2.133 0.085
A0H C08 C CR6 0.000 -7.568 1.480 -0.487
A0H C07 C CR16 0.000 -8.544 2.244 -1.042
A0H H07 H H 0.000 -8.443 3.322 -1.064
A0H N06 N NR56 0.000 -9.657 1.647 -1.573
A0H C02 C CR5 0.000 -10.777 2.124 -2.182
A0H CL CL CL 0.000 -11.151 3.790 -2.493
A0H N21 N NRD6 0.000 -7.673 0.139 -0.446
A0H C22 C CR6 0.000 -8.729 -0.477 -0.937
A0H C05 C CR56 0.000 -9.770 0.279 -1.531
A0H N04 N NRD5 0.000 -10.915 -0.054 -2.103
A0H C03 C CR15 0.000 -11.541 1.053 -2.505
A0H H03 H H 0.000 -12.501 1.089 -3.007
A0H N23 N NH1 0.000 -8.814 -1.860 -0.885
A0H HN23 H H 0.000 -9.581 -2.335 -1.338
A0H C24 C CR6 0.000 -7.836 -2.596 -0.207
A0H C35 C CR16 0.000 -7.291 -2.105 0.973
A0H H35 H H 0.000 -7.618 -1.150 1.365
A0H C34 C CR16 0.000 -6.330 -2.834 1.644
A0H H34 H H 0.000 -5.910 -2.454 2.568
A0H C27 C CR6 0.000 -5.902 -4.054 1.138
A0H C26 C CR16 0.000 -6.445 -4.543 -0.044
A0H H26 H H 0.000 -6.111 -5.494 -0.441
A0H C25 C CR16 0.000 -7.408 -3.816 -0.713
A0H H25 H H 0.000 -7.831 -4.198 -1.634
A0H N28 N NT 0.000 -4.925 -4.791 1.816
A0H C33 C CH2 0.000 -5.409 -6.142 2.133
A0H H33 H H 0.000 -5.702 -6.650 1.213
A0H H33A H H 0.000 -6.271 -6.074 2.800
A0H C32 C CH2 0.000 -4.291 -6.931 2.820
A0H H32 H H 0.000 -3.450 -7.047 2.133
A0H H32A H H 0.000 -4.663 -7.916 3.108
A0H O31 O O2 0.000 -3.861 -6.222 3.986
A0H C30 C CH2 0.000 -3.383 -4.902 3.713
A0H H30 H H 0.000 -2.515 -4.957 3.052
A0H H30A H H 0.000 -3.096 -4.417 4.648
A0H C29 C CH2 0.000 -4.492 -4.092 3.035
A0H H29A H H 0.000 -4.113 -3.102 2.774
A0H H29 H H 0.000 -5.338 -3.989 3.717
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
A0H O17 n/a S14 START
A0H S14 O17 N13 .
A0H O15 S14 . .
A0H C16 S14 H16 .
A0H H16B C16 . .
A0H H16A C16 . .
A0H H16 C16 . .
A0H N13 S14 C12 .
A0H HN13 N13 . .
A0H C12 N13 C11 .
A0H H12 C12 . .
A0H H12A C12 . .
A0H C11 C12 C18 .
A0H C10 C11 H10 .
A0H H10 C10 . .
A0H C18 C11 C19 .
A0H H18 C18 . .
A0H C19 C18 C20 .
A0H H19 C19 . .
A0H C20 C19 C09 .
A0H H20 C20 . .
A0H C09 C20 C08 .
A0H C08 C09 N21 .
A0H C07 C08 N06 .
A0H H07 C07 . .
A0H N06 C07 C02 .
A0H C02 N06 CL .
A0H CL C02 . .
A0H N21 C08 C22 .
A0H C22 N21 N23 .
A0H C05 C22 N04 .
A0H N04 C05 C03 .
A0H C03 N04 H03 .
A0H H03 C03 . .
A0H N23 C22 C24 .
A0H HN23 N23 . .
A0H C24 N23 C35 .
A0H C35 C24 C34 .
A0H H35 C35 . .
A0H C34 C35 C27 .
A0H H34 C34 . .
A0H C27 C34 N28 .
A0H C26 C27 C25 .
A0H H26 C26 . .
A0H C25 C26 H25 .
A0H H25 C25 . .
A0H N28 C27 C33 .
A0H C33 N28 C32 .
A0H H33 C33 . .
A0H H33A C33 . .
A0H C32 C33 O31 .
A0H H32 C32 . .
A0H H32A C32 . .
A0H O31 C32 C30 .
A0H C30 O31 C29 .
A0H H30 C30 . .
A0H H30A C30 . .
A0H C29 C30 H29 .
A0H H29A C29 . .
A0H H29 C29 . END
A0H C02 C03 . ADD
A0H C05 N06 . ADD
A0H C09 C10 . ADD
A0H C24 C25 . ADD
A0H N28 C29 . 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
A0H CL C02 single 1.845 0.020
A0H C02 C03 double 1.387 0.020
A0H C02 N06 single 1.337 0.020
A0H C03 N04 single 1.350 0.020
A0H H03 C03 single 1.083 0.020
A0H N04 C05 double 1.350 0.020
A0H C05 N06 single 1.337 0.020
A0H C05 C22 single 1.490 0.020
A0H N06 C07 single 1.337 0.020
A0H C07 C08 double 1.390 0.020
A0H H07 C07 single 1.083 0.020
A0H N21 C08 single 1.350 0.020
A0H C08 C09 single 1.487 0.020
A0H C09 C20 double 1.390 0.020
A0H C09 C10 single 1.390 0.020
A0H C10 C11 double 1.390 0.020
A0H H10 C10 single 1.083 0.020
A0H C18 C11 single 1.390 0.020
A0H C11 C12 single 1.511 0.020
A0H C12 N13 single 1.450 0.020
A0H H12 C12 single 1.092 0.020
A0H H12A C12 single 1.092 0.020
A0H N13 S14 single 1.600 0.020
A0H HN13 N13 single 1.010 0.020
A0H O15 S14 double 1.436 0.020
A0H S14 O17 double 1.436 0.020
A0H C16 S14 single 1.662 0.020
A0H H16 C16 single 1.059 0.020
A0H H16A C16 single 1.059 0.020
A0H H16B C16 single 1.059 0.020
A0H C19 C18 double 1.390 0.020
A0H H18 C18 single 1.083 0.020
A0H C20 C19 single 1.390 0.020
A0H H19 C19 single 1.083 0.020
A0H H20 C20 single 1.083 0.020
A0H C22 N21 double 1.350 0.020
A0H N23 C22 single 1.350 0.020
A0H C24 N23 single 1.350 0.020
A0H HN23 N23 single 1.010 0.020
A0H C35 C24 double 1.390 0.020
A0H C24 C25 single 1.390 0.020
A0H C25 C26 double 1.390 0.020
A0H H25 C25 single 1.083 0.020
A0H C26 C27 single 1.390 0.020
A0H H26 C26 single 1.083 0.020
A0H C27 C34 double 1.390 0.020
A0H N28 C27 single 1.405 0.020
A0H C33 N28 single 1.469 0.020
A0H N28 C29 single 1.469 0.020
A0H C29 C30 single 1.524 0.020
A0H H29 C29 single 1.092 0.020
A0H H29A C29 single 1.092 0.020
A0H C30 O31 single 1.426 0.020
A0H H30 C30 single 1.092 0.020
A0H H30A C30 single 1.092 0.020
A0H O31 C32 single 1.426 0.020
A0H C32 C33 single 1.524 0.020
A0H H32 C32 single 1.092 0.020
A0H H32A C32 single 1.092 0.020
A0H H33 C33 single 1.092 0.020
A0H H33A C33 single 1.092 0.020
A0H C34 C35 single 1.390 0.020
A0H H34 C34 single 1.083 0.020
A0H H35 C35 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
A0H O17 S14 O15 109.500 3.000
A0H O17 S14 C16 109.500 3.000
A0H O17 S14 N13 109.500 3.000
A0H O15 S14 C16 109.500 3.000
A0H O15 S14 N13 109.500 3.000
A0H C16 S14 N13 109.500 3.000
A0H S14 C16 H16B 109.500 3.000
A0H S14 C16 H16A 109.500 3.000
A0H S14 C16 H16 109.500 3.000
A0H H16B C16 H16A 109.470 3.000
A0H H16B C16 H16 109.470 3.000
A0H H16A C16 H16 109.470 3.000
A0H S14 N13 HN13 120.000 3.000
A0H S14 N13 C12 120.000 3.000
A0H HN13 N13 C12 118.500 3.000
A0H N13 C12 H12 109.470 3.000
A0H N13 C12 H12A 109.470 3.000
A0H N13 C12 C11 109.500 3.000
A0H H12 C12 H12A 107.900 3.000
A0H H12 C12 C11 109.470 3.000
A0H H12A C12 C11 109.470 3.000
A0H C12 C11 C10 120.000 3.000
A0H C12 C11 C18 120.000 3.000
A0H C10 C11 C18 120.000 3.000
A0H C11 C10 H10 120.000 3.000
A0H C11 C10 C09 120.000 3.000
A0H H10 C10 C09 120.000 3.000
A0H C11 C18 H18 120.000 3.000
A0H C11 C18 C19 120.000 3.000
A0H H18 C18 C19 120.000 3.000
A0H C18 C19 H19 120.000 3.000
A0H C18 C19 C20 120.000 3.000
A0H H19 C19 C20 120.000 3.000
A0H C19 C20 H20 120.000 3.000
A0H C19 C20 C09 120.000 3.000
A0H H20 C20 C09 120.000 3.000
A0H C20 C09 C08 120.000 3.000
A0H C20 C09 C10 120.000 3.000
A0H C08 C09 C10 120.000 3.000
A0H C09 C08 C07 120.000 3.000
A0H C09 C08 N21 120.000 3.000
A0H C07 C08 N21 120.000 3.000
A0H C08 C07 H07 120.000 3.000
A0H C08 C07 N06 120.000 3.000
A0H H07 C07 N06 120.000 3.000
A0H C07 N06 C02 132.000 3.000
A0H C07 N06 C05 120.000 3.000
A0H C02 N06 C05 108.000 3.000
A0H N06 C02 CL 108.000 3.000
A0H N06 C02 C03 108.000 3.000
A0H CL C02 C03 108.000 3.000
A0H C08 N21 C22 120.000 3.000
A0H N21 C22 C05 120.000 3.000
A0H N21 C22 N23 120.000 3.000
A0H C05 C22 N23 120.000 3.000
A0H C22 C05 N04 132.000 3.000
A0H C22 C05 N06 120.000 3.000
A0H N04 C05 N06 108.000 3.000
A0H C05 N04 C03 108.000 3.000
A0H N04 C03 H03 126.000 3.000
A0H N04 C03 C02 108.000 3.000
A0H H03 C03 C02 126.000 3.000
A0H C22 N23 HN23 120.000 3.000
A0H C22 N23 C24 120.000 3.000
A0H HN23 N23 C24 120.000 3.000
A0H N23 C24 C35 120.000 3.000
A0H N23 C24 C25 120.000 3.000
A0H C35 C24 C25 120.000 3.000
A0H C24 C35 H35 120.000 3.000
A0H C24 C35 C34 120.000 3.000
A0H H35 C35 C34 120.000 3.000
A0H C35 C34 H34 120.000 3.000
A0H C35 C34 C27 120.000 3.000
A0H H34 C34 C27 120.000 3.000
A0H C34 C27 C26 120.000 3.000
A0H C34 C27 N28 120.000 3.000
A0H C26 C27 N28 120.000 3.000
A0H C27 C26 H26 120.000 3.000
A0H C27 C26 C25 120.000 3.000
A0H H26 C26 C25 120.000 3.000
A0H C26 C25 H25 120.000 3.000
A0H C26 C25 C24 120.000 3.000
A0H H25 C25 C24 120.000 3.000
A0H C27 N28 C33 109.500 3.000
A0H C27 N28 C29 109.500 3.000
A0H C33 N28 C29 109.470 3.000
A0H N28 C33 H33 109.470 3.000
A0H N28 C33 H33A 109.470 3.000
A0H N28 C33 C32 109.470 3.000
A0H H33 C33 H33A 107.900 3.000
A0H H33 C33 C32 109.470 3.000
A0H H33A C33 C32 109.470 3.000
A0H C33 C32 H32 109.470 3.000
A0H C33 C32 H32A 109.470 3.000
A0H C33 C32 O31 109.470 3.000
A0H H32 C32 H32A 107.900 3.000
A0H H32 C32 O31 109.470 3.000
A0H H32A C32 O31 109.470 3.000
A0H C32 O31 C30 111.800 3.000
A0H O31 C30 H30 109.470 3.000
A0H O31 C30 H30A 109.470 3.000
A0H O31 C30 C29 109.470 3.000
A0H H30 C30 H30A 107.900 3.000
A0H H30 C30 C29 109.470 3.000
A0H H30A C30 C29 109.470 3.000
A0H C30 C29 H29A 109.470 3.000
A0H C30 C29 H29 109.470 3.000
A0H C30 C29 N28 109.470 3.000
A0H H29A C29 H29 107.900 3.000
A0H H29A C29 N28 109.470 3.000
A0H H29 C29 N28 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
A0H var_1 O17 S14 C16 H16 -51.626 20.000 1
A0H var_2 O17 S14 N13 C12 -178.935 20.000 1
A0H var_3 S14 N13 C12 C11 164.985 20.000 3
A0H var_4 N13 C12 C11 C18 -89.980 20.000 2
A0H CONST_1 C12 C11 C10 C09 180.000 0.000 0
A0H CONST_2 C12 C11 C18 C19 180.000 0.000 0
A0H CONST_3 C11 C18 C19 C20 0.000 0.000 0
A0H CONST_4 C18 C19 C20 C09 0.000 0.000 0
A0H CONST_5 C19 C20 C09 C08 180.000 0.000 0
A0H CONST_6 C20 C09 C10 C11 0.000 0.000 0
A0H CONST_7 C20 C09 C08 N21 180.000 0.000 0
A0H CONST_8 C09 C08 C07 N06 180.000 0.000 0
A0H CONST_9 C08 C07 N06 C02 180.000 0.000 0
A0H CONST_10 C07 N06 C02 CL 0.000 0.000 0
A0H CONST_11 N06 C02 C03 N04 0.000 0.000 0
A0H CONST_12 C09 C08 N21 C22 180.000 0.000 0
A0H CONST_13 C08 N21 C22 N23 180.000 0.000 0
A0H CONST_14 N21 C22 C05 N04 180.000 0.000 0
A0H CONST_15 C22 C05 N06 C07 0.000 0.000 0
A0H CONST_16 C22 C05 N04 C03 180.000 0.000 0
A0H CONST_17 C05 N04 C03 C02 0.000 0.000 0
A0H var_5 N21 C22 N23 C24 5.678 20.000 1
A0H var_6 C22 N23 C24 C35 37.449 20.000 1
A0H CONST_18 N23 C24 C25 C26 180.000 0.000 0
A0H CONST_19 N23 C24 C35 C34 180.000 0.000 0
A0H CONST_20 C24 C35 C34 C27 0.000 0.000 0
A0H CONST_21 C35 C34 C27 N28 180.000 0.000 0
A0H CONST_22 C34 C27 C26 C25 0.000 0.000 0
A0H CONST_23 C27 C26 C25 C24 0.000 0.000 0
A0H var_7 C34 C27 N28 C33 123.663 20.000 1
A0H var_8 C27 N28 C29 C30 180.000 20.000 1
A0H var_9 C27 N28 C33 C32 180.000 20.000 1
A0H var_10 N28 C33 C32 O31 60.000 20.000 3
A0H var_11 C33 C32 O31 C30 -60.000 20.000 1
A0H var_12 C32 O31 C30 C29 60.000 20.000 1
A0H var_13 O31 C30 C29 N28 -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
A0H chir_01 S14 N13 O15 C16 negativ
A0H chir_02 N28 C27 C29 C33 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
A0H plan-1 C02 0.020
A0H plan-1 CL 0.020
A0H plan-1 C03 0.020
A0H plan-1 N06 0.020
A0H plan-1 N04 0.020
A0H plan-1 H03 0.020
A0H plan-1 C05 0.020
A0H plan-1 C22 0.020
A0H plan-1 C07 0.020
A0H plan-1 C08 0.020
A0H plan-1 N21 0.020
A0H plan-1 H07 0.020
A0H plan-1 C09 0.020
A0H plan-1 N23 0.020
A0H plan-1 HN23 0.020
A0H plan-2 C09 0.020
A0H plan-2 C08 0.020
A0H plan-2 C10 0.020
A0H plan-2 C20 0.020
A0H plan-2 C11 0.020
A0H plan-2 C18 0.020
A0H plan-2 C19 0.020
A0H plan-2 H10 0.020
A0H plan-2 C12 0.020
A0H plan-2 H18 0.020
A0H plan-2 H19 0.020
A0H plan-2 H20 0.020
A0H plan-3 N13 0.020
A0H plan-3 C12 0.020
A0H plan-3 S14 0.020
A0H plan-3 HN13 0.020
A0H plan-4 N23 0.020
A0H plan-4 C22 0.020
A0H plan-4 C24 0.020
A0H plan-4 HN23 0.020
A0H plan-5 C24 0.020
A0H plan-5 N23 0.020
A0H plan-5 C25 0.020
A0H plan-5 C35 0.020
A0H plan-5 C26 0.020
A0H plan-5 C27 0.020
A0H plan-5 C34 0.020
A0H plan-5 H25 0.020
A0H plan-5 H26 0.020
A0H plan-5 N28 0.020
A0H plan-5 H34 0.020
A0H plan-5 H35 0.020
A0H plan-5 HN23 0.020
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