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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
PC3 PC3 'COPROPORPHYRIN I CONTAINING CO(III) ' non-polymer 81 49 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC3
#
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
PC3 O6 O OC -0.500 0.000 0.000 0.000
PC3 C24 C C 0.000 0.194 1.235 0.054
PC3 O5 O OC -0.500 -0.339 2.034 -0.747
PC3 C17 C CH2 0.000 0.920 1.840 1.262
PC3 H171 H H 0.000 1.426 2.731 0.885
PC3 H172 H H 0.000 1.664 1.098 1.559
PC3 C16 C CH2 0.000 0.041 2.222 2.497
PC3 H161 H H 0.000 0.715 2.637 3.249
PC3 H162 H H 0.000 -0.396 1.295 2.873
PC3 C6 C CR5 0.000 -1.085 3.238 2.194
PC3 C7 C CR5 0.000 -1.081 4.673 2.397
PC3 C10 C CH3 0.000 -0.033 5.484 3.158
PC3 H103 H H 0.000 0.400 4.885 3.919
PC3 H102 H H 0.000 0.727 5.803 2.491
PC3 H101 H H 0.000 -0.490 6.333 3.600
PC3 C8A C CR5 0.000 -2.165 5.146 1.593
PC3 CD C C1 0.000 -2.510 6.543 1.417
PC3 HD H H 0.000 -1.851 7.243 1.904
PC3 C2C C CR5 0.000 -3.609 7.138 0.684
PC3 N2B N NR5 0.000 -4.470 6.345 -0.064
PC3 C C CR5 0.000 -3.926 8.550 0.662
PC3 C14 C CH2 0.000 -3.432 9.746 1.515
PC3 H141 H H 0.000 -4.262 10.451 1.454
PC3 H142 H H 0.000 -2.588 10.128 0.937
PC3 C15 C CH2 0.000 -3.008 9.569 2.997
PC3 H151 H H 0.000 -2.837 10.587 3.352
PC3 H152 H H 0.000 -2.056 9.038 2.944
PC3 C21 C C 0.000 -3.943 8.844 3.959
PC3 O2 O OC -0.500 -4.294 7.678 3.671
PC3 O1 O OC -0.500 -4.217 9.375 5.058
PC3 N8B N NR5 0.000 -2.877 4.138 0.966
PC3 CO3 CO CO 0.000 -4.487 4.269 -0.320
PC3 N4B N NR5 0.000 -6.113 4.399 -1.582
PC3 C4C C CR5 0.000 -7.448 4.379 -1.236
PC3 CA C C1 0.000 -7.881 4.300 0.148
PC3 HA H H 0.000 -8.948 4.348 0.290
PC3 C2A C CR5 0.000 -7.114 4.168 1.368
PC3 C1 C CR5 0.000 -7.686 4.044 2.673
PC3 C9 C CH3 0.000 -9.162 3.920 3.060
PC3 H93 H H 0.000 -9.767 4.384 2.322
PC3 H92 H H 0.000 -9.429 2.896 3.135
PC3 H91 H H 0.000 -9.329 4.392 3.995
PC3 C8C C CR5 0.000 -2.258 2.998 1.423
PC3 CC C C1 0.000 -2.781 1.680 1.129
PC3 HC H H 0.000 -2.295 0.869 1.646
PC3 C6A C CR5 0.000 -3.845 1.294 0.255
PC3 C5 C CR5 0.000 -4.191 -0.045 0.007
PC3 C11 C CH3 0.000 -3.475 -1.249 0.580
PC3 H113 H H 0.000 -3.639 -2.090 -0.044
PC3 H112 H H 0.000 -2.435 -1.050 0.637
PC3 H111 H H 0.000 -3.847 -1.454 1.551
PC3 C4 C CR5 0.000 -5.254 0.026 -0.959
PC3 C18 C CH2 0.000 -5.853 -1.124 -1.749
PC3 H181 H H 0.000 -6.794 -0.827 -2.216
PC3 H182 H H 0.000 -6.024 -1.990 -1.106
PC3 C19 C CH2 0.000 -4.826 -1.488 -2.842
PC3 H192 H H 0.000 -5.317 -2.168 -3.541
PC3 H191 H H 0.000 -3.997 -2.005 -2.355
PC3 C23 C C 0.000 -4.298 -0.277 -3.596
PC3 O4 O OC -0.500 -4.331 0.839 -3.032
PC3 O23 O OC -0.500 -3.915 -0.406 -4.780
PC3 N6B N NR5 0.000 -4.613 2.215 -0.415
PC3 C6C C CR5 0.000 -5.464 1.421 -1.149
PC3 CB C C1 0.000 -6.464 1.988 -2.022
PC3 HB H H 0.000 -7.021 1.282 -2.616
PC3 C4A C CR5 0.000 -6.821 3.387 -2.205
PC3 C3 C CR5 0.000 -7.903 3.848 -3.013
PC3 C8 C CH3 0.000 -8.913 3.023 -3.812
PC3 H83 H H 0.000 -8.472 2.104 -4.107
PC3 H82 H H 0.000 -9.767 2.824 -3.214
PC3 H81 H H 0.000 -9.211 3.561 -4.677
PC3 C2 C CR5 0.000 -7.920 5.284 -2.810
PC3 C12 C CH2 0.000 -9.052 6.271 -3.179
PC3 H121 H H 0.000 -9.530 5.873 -4.077
PC3 H122 H H 0.000 -8.569 7.221 -3.417
PC3 CX5 C CH2 0.000 -10.130 6.496 -2.070
PC3 H221 H H 0.000 -10.657 5.544 -1.976
PC3 H222 H H 0.000 -10.811 7.250 -2.471
PC3 C22 C C 0.000 -9.625 6.942 -0.692
PC3 O3 O OC -0.500 -9.523 8.160 -0.430
PC3 O22 O OC -0.500 -9.171 6.049 0.058
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
PC3 O6 n/a C24 START
PC3 C24 O6 C17 .
PC3 O5 C24 . .
PC3 C17 C24 C16 .
PC3 H171 C17 . .
PC3 H172 C17 . .
PC3 C16 C17 C6 .
PC3 H161 C16 . .
PC3 H162 C16 . .
PC3 C6 C16 C7 .
PC3 C7 C6 C8A .
PC3 C10 C7 H101 .
PC3 H103 C10 . .
PC3 H102 C10 . .
PC3 H101 C10 . .
PC3 C8A C7 N8B .
PC3 CD C8A C2C .
PC3 HD CD . .
PC3 C2C CD C .
PC3 N2B C2C . .
PC3 C C2C C14 .
PC3 C14 C C15 .
PC3 H141 C14 . .
PC3 H142 C14 . .
PC3 C15 C14 C21 .
PC3 H151 C15 . .
PC3 H152 C15 . .
PC3 C21 C15 O1 .
PC3 O2 C21 . .
PC3 O1 C21 . .
PC3 N8B C8A C8C .
PC3 CO3 N8B N4B .
PC3 N4B CO3 C4C .
PC3 C4C N4B CA .
PC3 CA C4C C2A .
PC3 HA CA . .
PC3 C2A CA C1 .
PC3 C1 C2A C9 .
PC3 C9 C1 H91 .
PC3 H93 C9 . .
PC3 H92 C9 . .
PC3 H91 C9 . .
PC3 C8C N8B CC .
PC3 CC C8C C6A .
PC3 HC CC . .
PC3 C6A CC N6B .
PC3 C5 C6A C4 .
PC3 C11 C5 H111 .
PC3 H113 C11 . .
PC3 H112 C11 . .
PC3 H111 C11 . .
PC3 C4 C5 C18 .
PC3 C18 C4 C19 .
PC3 H181 C18 . .
PC3 H182 C18 . .
PC3 C19 C18 C23 .
PC3 H192 C19 . .
PC3 H191 C19 . .
PC3 C23 C19 O23 .
PC3 O4 C23 . .
PC3 O23 C23 . .
PC3 N6B C6A C6C .
PC3 C6C N6B CB .
PC3 CB C6C C4A .
PC3 HB CB . .
PC3 C4A CB C3 .
PC3 C3 C4A C2 .
PC3 C8 C3 H81 .
PC3 H83 C8 . .
PC3 H82 C8 . .
PC3 H81 C8 . .
PC3 C2 C3 C12 .
PC3 C12 C2 CX5 .
PC3 H121 C12 . .
PC3 H122 C12 . .
PC3 CX5 C12 C22 .
PC3 H221 CX5 . .
PC3 H222 CX5 . .
PC3 C22 CX5 O22 .
PC3 O3 C22 . .
PC3 O22 C22 . END
PC3 CO3 N2B . ADD
PC3 CO3 N6B . ADD
PC3 C C1 . ADD
PC3 C2A N2B . ADD
PC3 C4C C2 . ADD
PC3 C4A N4B . ADD
PC3 C6C C4 . ADD
PC3 C8C C6 . 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
PC3 CO3 N2B single 1.890 0.020
PC3 N4B CO3 single 1.890 0.020
PC3 CO3 N6B single 1.890 0.020
PC3 CO3 N8B single 1.890 0.020
PC3 C C1 double 1.490 0.020
PC3 C C2C single 1.490 0.020
PC3 C14 C single 1.510 0.020
PC3 C1 C2A single 1.490 0.020
PC3 C9 C1 single 1.506 0.020
PC3 C2A N2B single 1.337 0.020
PC3 C2A CA double 1.483 0.020
PC3 N2B C2C single 1.337 0.020
PC3 C2C CD double 1.483 0.020
PC3 CA C4C single 1.483 0.020
PC3 HA CA single 1.077 0.020
PC3 C4C C2 double 1.490 0.020
PC3 C4C N4B single 1.337 0.020
PC3 C2 C3 single 1.490 0.020
PC3 C12 C2 single 1.510 0.020
PC3 C3 C4A double 1.490 0.020
PC3 C8 C3 single 1.506 0.020
PC3 C4A N4B single 1.337 0.020
PC3 C4A CB single 1.483 0.020
PC3 CB C6C double 1.483 0.020
PC3 HB CB single 1.077 0.020
PC3 C6C C4 single 1.490 0.020
PC3 C6C N6B single 1.337 0.020
PC3 C4 C5 double 1.490 0.020
PC3 C18 C4 single 1.510 0.020
PC3 C5 C6A single 1.490 0.020
PC3 C11 C5 single 1.506 0.020
PC3 N6B C6A single 1.337 0.020
PC3 C6A CC double 1.483 0.020
PC3 CC C8C single 1.483 0.020
PC3 HC CC single 1.077 0.020
PC3 C8C C6 double 1.490 0.020
PC3 C8C N8B single 1.337 0.020
PC3 C7 C6 single 1.490 0.020
PC3 C6 C16 single 1.510 0.020
PC3 C8A C7 double 1.490 0.020
PC3 C10 C7 single 1.506 0.020
PC3 N8B C8A single 1.337 0.020
PC3 CD C8A single 1.483 0.020
PC3 HD CD single 1.077 0.020
PC3 H81 C8 single 1.059 0.020
PC3 H82 C8 single 1.059 0.020
PC3 H83 C8 single 1.059 0.020
PC3 H91 C9 single 1.059 0.020
PC3 H92 C9 single 1.059 0.020
PC3 H93 C9 single 1.059 0.020
PC3 H101 C10 single 1.059 0.020
PC3 H102 C10 single 1.059 0.020
PC3 H103 C10 single 1.059 0.020
PC3 H111 C11 single 1.059 0.020
PC3 H112 C11 single 1.059 0.020
PC3 H113 C11 single 1.059 0.020
PC3 CX5 C12 single 1.524 0.020
PC3 H121 C12 single 1.092 0.020
PC3 H122 C12 single 1.092 0.020
PC3 C22 CX5 single 1.510 0.020
PC3 H221 CX5 single 1.092 0.020
PC3 H222 CX5 single 1.092 0.020
PC3 C15 C14 single 1.524 0.020
PC3 H141 C14 single 1.092 0.020
PC3 H142 C14 single 1.092 0.020
PC3 C21 C15 single 1.510 0.020
PC3 H151 C15 single 1.092 0.020
PC3 H152 C15 single 1.092 0.020
PC3 C16 C17 single 1.524 0.020
PC3 H161 C16 single 1.092 0.020
PC3 H162 C16 single 1.092 0.020
PC3 C17 C24 single 1.510 0.020
PC3 H171 C17 single 1.092 0.020
PC3 H172 C17 single 1.092 0.020
PC3 C19 C18 single 1.524 0.020
PC3 H181 C18 single 1.092 0.020
PC3 H182 C18 single 1.092 0.020
PC3 C23 C19 single 1.510 0.020
PC3 H192 C19 single 1.092 0.020
PC3 H191 C19 single 1.092 0.020
PC3 O1 C21 deloc 1.250 0.020
PC3 O2 C21 deloc 1.250 0.020
PC3 O3 C22 deloc 1.250 0.020
PC3 O22 C22 deloc 1.250 0.020
PC3 O23 C23 deloc 1.250 0.020
PC3 O4 C23 deloc 1.250 0.020
PC3 O5 C24 deloc 1.250 0.020
PC3 C24 O6 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
PC3 O6 C24 O5 123.000 3.000
PC3 O6 C24 C17 118.500 3.000
PC3 O5 C24 C17 118.500 3.000
PC3 C24 C17 H171 109.470 3.000
PC3 C24 C17 H172 109.470 3.000
PC3 C24 C17 C16 109.470 3.000
PC3 H171 C17 H172 107.900 3.000
PC3 H171 C17 C16 109.470 3.000
PC3 H172 C17 C16 109.470 3.000
PC3 C17 C16 H161 109.470 3.000
PC3 C17 C16 H162 109.470 3.000
PC3 C17 C16 C6 109.470 3.000
PC3 H161 C16 H162 107.900 3.000
PC3 H161 C16 C6 109.470 3.000
PC3 H162 C16 C6 109.470 3.000
PC3 C16 C6 C7 126.000 3.000
PC3 C16 C6 C8C 126.000 3.000
PC3 C7 C6 C8C 108.000 3.000
PC3 C6 C7 C10 126.000 3.000
PC3 C6 C7 C8A 108.000 3.000
PC3 C10 C7 C8A 126.000 3.000
PC3 C7 C10 H103 109.470 3.000
PC3 C7 C10 H102 109.470 3.000
PC3 C7 C10 H101 109.470 3.000
PC3 H103 C10 H102 109.470 3.000
PC3 H103 C10 H101 109.470 3.000
PC3 H102 C10 H101 109.470 3.000
PC3 C7 C8A CD 117.000 3.000
PC3 C7 C8A N8B 108.000 3.000
PC3 CD C8A N8B 108.000 3.000
PC3 C8A CD HD 120.000 3.000
PC3 C8A CD C2C 120.000 3.000
PC3 HD CD C2C 120.000 3.000
PC3 CD C2C N2B 108.000 3.000
PC3 CD C2C C 117.000 3.000
PC3 N2B C2C C 108.000 3.000
PC3 C2C N2B CO3 126.000 3.000
PC3 C2C N2B C2A 108.000 3.000
PC3 CO3 N2B C2A 126.000 3.000
PC3 C2C C C14 126.000 3.000
PC3 C2C C C1 108.000 3.000
PC3 C14 C C1 126.000 3.000
PC3 C C14 H141 109.470 3.000
PC3 C C14 H142 109.470 3.000
PC3 C C14 C15 109.470 3.000
PC3 H141 C14 H142 107.900 3.000
PC3 H141 C14 C15 109.470 3.000
PC3 H142 C14 C15 109.470 3.000
PC3 C14 C15 H151 109.470 3.000
PC3 C14 C15 H152 109.470 3.000
PC3 C14 C15 C21 109.470 3.000
PC3 H151 C15 H152 107.900 3.000
PC3 H151 C15 C21 109.470 3.000
PC3 H152 C15 C21 109.470 3.000
PC3 C15 C21 O2 118.500 3.000
PC3 C15 C21 O1 118.500 3.000
PC3 O2 C21 O1 123.000 3.000
PC3 C8A N8B CO3 126.000 3.000
PC3 C8A N8B C8C 108.000 3.000
PC3 CO3 N8B C8C 126.000 3.000
PC3 N8B CO3 N4B 180.000 3.000
PC3 N8B CO3 N2B 90.000 3.000
PC3 N8B CO3 N6B 90.000 3.000
PC3 N2B CO3 N6B 180.000 3.000
PC3 N4B CO3 N2B 90.000 3.000
PC3 N4B CO3 N6B 90.000 3.000
PC3 CO3 N4B C4C 126.000 3.000
PC3 CO3 N4B C4A 126.000 3.000
PC3 C4C N4B C4A 108.000 3.000
PC3 N4B C4C CA 108.000 3.000
PC3 N4B C4C C2 108.000 3.000
PC3 CA C4C C2 117.000 3.000
PC3 C4C CA HA 120.000 3.000
PC3 C4C CA C2A 120.000 3.000
PC3 HA CA C2A 120.000 3.000
PC3 CA C2A C1 117.000 3.000
PC3 CA C2A N2B 108.000 3.000
PC3 C1 C2A N2B 108.000 3.000
PC3 C2A C1 C9 126.000 3.000
PC3 C2A C1 C 108.000 3.000
PC3 C9 C1 C 126.000 3.000
PC3 C1 C9 H93 109.470 3.000
PC3 C1 C9 H92 109.470 3.000
PC3 C1 C9 H91 109.470 3.000
PC3 H93 C9 H92 109.470 3.000
PC3 H93 C9 H91 109.470 3.000
PC3 H92 C9 H91 109.470 3.000
PC3 N8B C8C CC 108.000 3.000
PC3 N8B C8C C6 108.000 3.000
PC3 CC C8C C6 117.000 3.000
PC3 C8C CC HC 120.000 3.000
PC3 C8C CC C6A 120.000 3.000
PC3 HC CC C6A 120.000 3.000
PC3 CC C6A C5 117.000 3.000
PC3 CC C6A N6B 108.000 3.000
PC3 C5 C6A N6B 108.000 3.000
PC3 C6A C5 C11 126.000 3.000
PC3 C6A C5 C4 108.000 3.000
PC3 C11 C5 C4 126.000 3.000
PC3 C5 C11 H113 109.470 3.000
PC3 C5 C11 H112 109.470 3.000
PC3 C5 C11 H111 109.470 3.000
PC3 H113 C11 H112 109.470 3.000
PC3 H113 C11 H111 109.470 3.000
PC3 H112 C11 H111 109.470 3.000
PC3 C5 C4 C18 126.000 3.000
PC3 C5 C4 C6C 108.000 3.000
PC3 C18 C4 C6C 126.000 3.000
PC3 C4 C18 H181 109.470 3.000
PC3 C4 C18 H182 109.470 3.000
PC3 C4 C18 C19 109.470 3.000
PC3 H181 C18 H182 107.900 3.000
PC3 H181 C18 C19 109.470 3.000
PC3 H182 C18 C19 109.470 3.000
PC3 C18 C19 H192 109.470 3.000
PC3 C18 C19 H191 109.470 3.000
PC3 C18 C19 C23 109.470 3.000
PC3 H192 C19 H191 107.900 3.000
PC3 H192 C19 C23 109.470 3.000
PC3 H191 C19 C23 109.470 3.000
PC3 C19 C23 O4 118.500 3.000
PC3 C19 C23 O23 118.500 3.000
PC3 O4 C23 O23 123.000 3.000
PC3 C6A N6B C6C 108.000 3.000
PC3 C6A N6B CO3 126.000 3.000
PC3 C6C N6B CO3 126.000 3.000
PC3 N6B C6C CB 108.000 3.000
PC3 N6B C6C C4 108.000 3.000
PC3 CB C6C C4 117.000 3.000
PC3 C6C CB HB 120.000 3.000
PC3 C6C CB C4A 120.000 3.000
PC3 HB CB C4A 120.000 3.000
PC3 CB C4A C3 117.000 3.000
PC3 CB C4A N4B 108.000 3.000
PC3 C3 C4A N4B 108.000 3.000
PC3 C4A C3 C8 126.000 3.000
PC3 C4A C3 C2 108.000 3.000
PC3 C8 C3 C2 126.000 3.000
PC3 C3 C8 H83 109.470 3.000
PC3 C3 C8 H82 109.470 3.000
PC3 C3 C8 H81 109.470 3.000
PC3 H83 C8 H82 109.470 3.000
PC3 H83 C8 H81 109.470 3.000
PC3 H82 C8 H81 109.470 3.000
PC3 C3 C2 C12 126.000 3.000
PC3 C3 C2 C4C 108.000 3.000
PC3 C12 C2 C4C 126.000 3.000
PC3 C2 C12 H121 109.470 3.000
PC3 C2 C12 H122 109.470 3.000
PC3 C2 C12 CX5 109.470 3.000
PC3 H121 C12 H122 107.900 3.000
PC3 H121 C12 CX5 109.470 3.000
PC3 H122 C12 CX5 109.470 3.000
PC3 C12 CX5 H221 109.470 3.000
PC3 C12 CX5 H222 109.470 3.000
PC3 C12 CX5 C22 109.470 3.000
PC3 H221 CX5 H222 107.900 3.000
PC3 H221 CX5 C22 109.470 3.000
PC3 H222 CX5 C22 109.470 3.000
PC3 CX5 C22 O3 118.500 3.000
PC3 CX5 C22 O22 118.500 3.000
PC3 O3 C22 O22 123.000 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
PC3 var_1 O6 C24 C17 C16 -87.303 20.000 3
PC3 var_2 C24 C17 C16 C6 -58.206 20.000 3
PC3 var_3 C17 C16 C6 C7 -97.508 20.000 2
PC3 CONST_1 C16 C6 C7 C8A 150.000 0.000 0
PC3 var_4 C6 C7 C10 H101 -149.207 20.000 1
PC3 CONST_2 C6 C7 C8A N8B 0.000 0.000 0
PC3 var_5 C7 C8A CD C2C 180.000 20.000 1
PC3 var_6 C8A CD C2C C 180.000 20.000 1
PC3 CONST_3 CD C2C N2B CO3 0.000 0.000 0
PC3 CONST_4 CD C2C C C14 0.000 0.000 0
PC3 CONST_5 C2C C C1 C2A 0.000 0.000 0
PC3 var_7 C2C C C14 C15 -30.819 20.000 2
PC3 var_8 C C14 C15 C21 -50.491 20.000 3
PC3 var_9 C14 C15 C21 O1 -130.298 20.000 3
PC3 CONST_6 C7 C8A N8B C8C 0.000 0.000 0
PC3 var_10 C8A N8B CO3 N2B 0.000 20.000 1
PC3 var_11 C2C N2B CO3 N8B 0.000 20.000 1
PC3 var_12 C6A N6B CO3 N8B 0.000 20.000 1
PC3 var_13 C4C N4B CO3 N2B 0.000 20.000 1
PC3 CONST_7 CO3 N4B C4C CA 0.000 0.000 0
PC3 CONST_8 N4B C4C C2 C3 0.000 0.000 0
PC3 var_14 N4B C4C CA C2A 0.000 20.000 1
PC3 var_15 C4C CA C2A C1 180.000 20.000 1
PC3 CONST_9 CA C2A N2B C2C 180.000 0.000 0
PC3 CONST_10 CA C2A C1 C9 0.000 0.000 0
PC3 var_16 C2A C1 C9 H91 -147.080 20.000 1
PC3 CONST_11 C8A N8B C8C CC 180.000 0.000 0
PC3 CONST_12 N8B C8C C6 C16 -150.000 0.000 0
PC3 var_17 N8B C8C CC C6A 0.000 20.000 1
PC3 var_18 C8C CC C6A N6B 0.000 20.000 1
PC3 CONST_13 CC C6A C5 C4 180.000 0.000 0
PC3 var_19 C6A C5 C11 H111 83.799 20.000 1
PC3 CONST_14 C6A C5 C4 C18 180.000 0.000 0
PC3 var_20 C5 C4 C18 C19 -74.889 20.000 2
PC3 var_21 C4 C18 C19 C23 -47.561 20.000 3
PC3 var_22 C18 C19 C23 O23 -151.691 20.000 3
PC3 CONST_15 CC C6A N6B C6C 180.000 0.000 0
PC3 CONST_16 C6A N6B C6C CB 180.000 0.000 0
PC3 CONST_17 N6B C6C C4 C5 0.000 0.000 0
PC3 var_23 N6B C6C CB C4A 0.000 20.000 1
PC3 var_24 C6C CB C4A C3 180.000 20.000 1
PC3 CONST_18 CB C4A N4B CO3 0.000 0.000 0
PC3 CONST_19 CB C4A C3 C2 180.000 0.000 0
PC3 var_25 C4A C3 C8 H81 -148.403 20.000 1
PC3 CONST_20 C4A C3 C2 C12 180.000 0.000 0
PC3 var_26 C3 C2 C12 CX5 89.215 20.000 2
PC3 var_27 C2 C12 CX5 C22 54.937 20.000 3
PC3 var_28 C12 CX5 C22 O22 -80.475 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
PC3 chir_01 CO3 N8B N4B N2B cross2
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
PC3 plan-1 C 0.020
PC3 plan-1 C1 0.020
PC3 plan-1 C2C 0.020
PC3 plan-1 C14 0.020
PC3 plan-1 C2A 0.020
PC3 plan-1 N2B 0.020
PC3 plan-1 C9 0.020
PC3 plan-1 CA 0.020
PC3 plan-1 CO3 0.020
PC3 plan-1 CD 0.020
PC3 plan-1 HA 0.020
PC3 plan-1 HD 0.020
PC3 plan-2 CA 0.020
PC3 plan-2 C2A 0.020
PC3 plan-2 C4C 0.020
PC3 plan-2 HA 0.020
PC3 plan-3 C4C 0.020
PC3 plan-3 CA 0.020
PC3 plan-3 C2 0.020
PC3 plan-3 N4B 0.020
PC3 plan-3 C3 0.020
PC3 plan-3 C4A 0.020
PC3 plan-3 C12 0.020
PC3 plan-3 C8 0.020
PC3 plan-3 CB 0.020
PC3 plan-3 CO3 0.020
PC3 plan-3 HA 0.020
PC3 plan-3 HB 0.020
PC3 plan-4 CB 0.020
PC3 plan-4 C4A 0.020
PC3 plan-4 C6C 0.020
PC3 plan-4 HB 0.020
PC3 plan-5 C6C 0.020
PC3 plan-5 CB 0.020
PC3 plan-5 C4 0.020
PC3 plan-5 N6B 0.020
PC3 plan-5 C5 0.020
PC3 plan-5 C6A 0.020
PC3 plan-5 C18 0.020
PC3 plan-5 C11 0.020
PC3 plan-5 CC 0.020
PC3 plan-5 CO3 0.020
PC3 plan-5 HB 0.020
PC3 plan-5 HC 0.020
PC3 plan-6 CC 0.020
PC3 plan-6 C6A 0.020
PC3 plan-6 C8C 0.020
PC3 plan-6 HC 0.020
PC3 plan-7 C8C 0.020
PC3 plan-7 CC 0.020
PC3 plan-7 C6 0.020
PC3 plan-7 N8B 0.020
PC3 plan-7 C7 0.020
PC3 plan-7 C8A 0.020
PC3 plan-7 C16 0.020
PC3 plan-7 C10 0.020
PC3 plan-7 CD 0.020
PC3 plan-7 CO3 0.020
PC3 plan-7 HC 0.020
PC3 plan-7 HD 0.020
PC3 plan-8 CD 0.020
PC3 plan-8 C2C 0.020
PC3 plan-8 C8A 0.020
PC3 plan-8 HD 0.020
PC3 plan-9 C21 0.020
PC3 plan-9 C15 0.020
PC3 plan-9 O1 0.020
PC3 plan-9 O2 0.020
PC3 plan-10 C22 0.020
PC3 plan-10 CX5 0.020
PC3 plan-10 O3 0.020
PC3 plan-10 O22 0.020
PC3 plan-11 C23 0.020
PC3 plan-11 C19 0.020
PC3 plan-11 O23 0.020
PC3 plan-11 O4 0.020
PC3 plan-12 C24 0.020
PC3 plan-12 C17 0.020
PC3 plan-12 O5 0.020
PC3 plan-12 O6 0.020
# ------------------------------------------------------
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