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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
A72 A72 'TRANS-BIS(HEXYLAMINE)-(DIAMMINE) PLA' non-polymer 53 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A72
#
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
A72 C27 C CH3 0.000 0.000 0.000 0.000
A72 H271 H H 0.000 -0.798 -0.138 0.688
A72 H272 H H 0.000 -0.402 0.270 -0.945
A72 H273 H H 0.000 0.532 -0.914 -0.100
A72 C26 C CH2 0.000 0.954 1.117 0.510
A72 H261 H H 0.000 1.458 1.548 -0.357
A72 H262 H H 0.000 1.693 0.652 1.166
A72 C25 C CH2 0.000 0.203 2.235 1.283
A72 H251 H H 0.000 0.941 2.711 1.932
A72 H252 H H 0.000 -0.549 1.735 1.896
A72 C24 C CH2 0.000 -0.479 3.309 0.401
A72 H241 H H 0.000 -0.867 2.797 -0.482
A72 H242 H H 0.000 0.297 4.015 0.100
A72 C23 C CH2 0.000 -1.628 4.071 1.103
A72 H231 H H 0.000 -1.193 5.015 1.438
A72 H232 H H 0.000 -1.894 3.466 1.972
A72 C22 C CH2 0.000 -2.900 4.357 0.261
A72 H221 H H 0.000 -2.619 4.877 -0.657
A72 H222 H H 0.000 -3.585 4.982 0.837
A72 N21 N NT2 0.000 -3.569 3.068 -0.080
A72 H211 H H 0.000 -3.424 2.405 0.699
A72 H212 H H 0.000 -3.136 2.689 -0.938
A72 PT PT PT 0.000 -5.494 3.327 -0.374
A72 N20 N NT3 0.000 -5.843 2.761 1.494
A72 H203 H H 0.000 -6.828 2.661 1.633
A72 H202 H H 0.000 -5.486 3.452 2.123
A72 H201 H H 0.000 -5.390 1.887 1.668
A72 N19 N NT3 0.000 -5.104 3.510 -2.296
A72 H193 H H 0.000 -5.444 2.706 -2.783
A72 H192 H H 0.000 -4.117 3.589 -2.431
A72 H191 H H 0.000 -5.555 4.330 -2.651
A72 N18 N NT2 0.000 -7.417 3.522 -0.697
A72 H181 H H 0.000 -7.481 4.162 -1.505
A72 H182 H H 0.000 -7.776 3.996 0.147
A72 C17 C CH2 0.000 -8.224 2.304 -0.963
A72 H171 H H 0.000 -8.009 1.596 -0.160
A72 H172 H H 0.000 -7.877 1.891 -1.913
A72 C16 C CH2 0.000 -9.742 2.556 -1.035
A72 H161 H H 0.000 -9.918 3.093 -1.969
A72 H162 H H 0.000 -9.984 3.205 -0.192
A72 C15 C CH2 0.000 -10.636 1.288 -0.989
A72 H151 H H 0.000 -10.393 0.755 -0.067
A72 H152 H H 0.000 -10.365 0.670 -1.847
A72 C14 C CH2 0.000 -12.153 1.592 -1.027
A72 H141 H H 0.000 -12.329 2.130 -1.960
A72 H142 H H 0.000 -12.348 2.257 -0.183
A72 C13 C CH2 0.000 -13.092 0.372 -0.950
A72 H131 H H 0.000 -14.088 0.795 -0.805
A72 H132 H H 0.000 -12.788 -0.158 -0.044
A72 C12 C CH3 0.000 -13.116 -0.604 -2.130
A72 H123 H H 0.000 -12.811 -1.566 -1.805
A72 H122 H H 0.000 -14.099 -0.663 -2.524
A72 H121 H H 0.000 -12.456 -0.265 -2.887
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
A72 C27 n/a C26 START
A72 H271 C27 . .
A72 H272 C27 . .
A72 H273 C27 . .
A72 C26 C27 C25 .
A72 H261 C26 . .
A72 H262 C26 . .
A72 C25 C26 C24 .
A72 H251 C25 . .
A72 H252 C25 . .
A72 C24 C25 C23 .
A72 H241 C24 . .
A72 H242 C24 . .
A72 C23 C24 C22 .
A72 H231 C23 . .
A72 H232 C23 . .
A72 C22 C23 N21 .
A72 H221 C22 . .
A72 H222 C22 . .
A72 N21 C22 PT .
A72 H211 N21 . .
A72 H212 N21 . .
A72 PT N21 N18 .
A72 N20 PT H201 .
A72 H203 N20 . .
A72 H202 N20 . .
A72 H201 N20 . .
A72 N19 PT H191 .
A72 H193 N19 . .
A72 H192 N19 . .
A72 H191 N19 . .
A72 N18 PT C17 .
A72 H181 N18 . .
A72 H182 N18 . .
A72 C17 N18 C16 .
A72 H171 C17 . .
A72 H172 C17 . .
A72 C16 C17 C15 .
A72 H161 C16 . .
A72 H162 C16 . .
A72 C15 C16 C14 .
A72 H151 C15 . .
A72 H152 C15 . .
A72 C14 C15 C13 .
A72 H141 C14 . .
A72 H142 C14 . .
A72 C13 C14 C12 .
A72 H131 C13 . .
A72 H132 C13 . .
A72 C12 C13 H121 .
A72 H123 C12 . .
A72 H122 C12 . .
A72 H121 C12 . END
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
A72 H121 C12 single 1.059 0.020
A72 H122 C12 single 1.059 0.020
A72 H123 C12 single 1.059 0.020
A72 C12 C13 single 1.513 0.020
A72 H131 C13 single 1.092 0.020
A72 H132 C13 single 1.092 0.020
A72 C13 C14 single 1.524 0.020
A72 H141 C14 single 1.092 0.020
A72 H142 C14 single 1.092 0.020
A72 C14 C15 single 1.524 0.020
A72 H151 C15 single 1.092 0.020
A72 H152 C15 single 1.092 0.020
A72 C15 C16 single 1.524 0.020
A72 H161 C16 single 1.092 0.020
A72 H162 C16 single 1.092 0.020
A72 C16 C17 single 1.524 0.020
A72 H171 C17 single 1.092 0.020
A72 H172 C17 single 1.092 0.020
A72 C17 N18 single 1.472 0.020
A72 H181 N18 single 1.033 0.020
A72 H182 N18 single 1.033 0.020
A72 N18 PT single 2.035 0.020
A72 N19 PT single 2.035 0.020
A72 H191 N19 single 1.033 0.020
A72 H192 N19 single 1.033 0.020
A72 H193 N19 single 1.033 0.020
A72 N20 PT single 2.035 0.020
A72 H201 N20 single 1.033 0.020
A72 H202 N20 single 1.033 0.020
A72 H203 N20 single 1.033 0.020
A72 PT N21 single 2.035 0.020
A72 H211 N21 single 1.033 0.020
A72 H212 N21 single 1.033 0.020
A72 N21 C22 single 1.472 0.020
A72 H221 C22 single 1.092 0.020
A72 H222 C22 single 1.092 0.020
A72 C22 C23 single 1.524 0.020
A72 H231 C23 single 1.092 0.020
A72 H232 C23 single 1.092 0.020
A72 C23 C24 single 1.524 0.020
A72 H241 C24 single 1.092 0.020
A72 H242 C24 single 1.092 0.020
A72 C24 C25 single 1.524 0.020
A72 H251 C25 single 1.092 0.020
A72 H252 C25 single 1.092 0.020
A72 C25 C26 single 1.524 0.020
A72 H261 C26 single 1.092 0.020
A72 H262 C26 single 1.092 0.020
A72 C26 C27 single 1.513 0.020
A72 H271 C27 single 1.059 0.020
A72 H272 C27 single 1.059 0.020
A72 H273 C27 single 1.059 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
A72 H271 C27 H272 109.470 3.000
A72 H271 C27 H273 109.470 3.000
A72 H272 C27 H273 109.470 3.000
A72 H271 C27 C26 109.470 3.000
A72 H272 C27 C26 109.470 3.000
A72 H273 C27 C26 109.470 3.000
A72 C27 C26 H261 109.470 3.000
A72 C27 C26 H262 109.470 3.000
A72 C27 C26 C25 111.000 3.000
A72 H261 C26 H262 107.900 3.000
A72 H261 C26 C25 109.470 3.000
A72 H262 C26 C25 109.470 3.000
A72 C26 C25 H251 109.470 3.000
A72 C26 C25 H252 109.470 3.000
A72 C26 C25 C24 111.000 3.000
A72 H251 C25 H252 107.900 3.000
A72 H251 C25 C24 109.470 3.000
A72 H252 C25 C24 109.470 3.000
A72 C25 C24 H241 109.470 3.000
A72 C25 C24 H242 109.470 3.000
A72 C25 C24 C23 111.000 3.000
A72 H241 C24 H242 107.900 3.000
A72 H241 C24 C23 109.470 3.000
A72 H242 C24 C23 109.470 3.000
A72 C24 C23 H231 109.470 3.000
A72 C24 C23 H232 109.470 3.000
A72 C24 C23 C22 111.000 3.000
A72 H231 C23 H232 107.900 3.000
A72 H231 C23 C22 109.470 3.000
A72 H232 C23 C22 109.470 3.000
A72 C23 C22 H221 109.470 3.000
A72 C23 C22 H222 109.470 3.000
A72 C23 C22 N21 109.500 3.000
A72 H221 C22 H222 107.900 3.000
A72 H221 C22 N21 109.500 3.000
A72 H222 C22 N21 109.500 3.000
A72 C22 N21 H211 109.500 3.000
A72 C22 N21 H212 109.500 3.000
A72 C22 N21 PT 109.500 3.000
A72 H211 N21 H212 109.500 3.000
A72 H211 N21 PT 109.500 3.000
A72 H212 N21 PT 109.500 3.000
A72 N21 PT N20 90.000 3.000
A72 N21 PT N19 90.000 3.000
A72 N21 PT N18 180.000 3.000
A72 N20 PT N19 180.000 3.000
A72 N20 PT N18 90.000 3.000
A72 N19 PT N18 90.000 3.000
A72 PT N20 H203 109.500 3.000
A72 PT N20 H202 109.500 3.000
A72 PT N20 H201 109.500 3.000
A72 H203 N20 H202 109.470 3.000
A72 H203 N20 H201 109.470 3.000
A72 H202 N20 H201 109.470 3.000
A72 PT N19 H193 109.500 3.000
A72 PT N19 H192 109.500 3.000
A72 PT N19 H191 109.500 3.000
A72 H193 N19 H192 109.470 3.000
A72 H193 N19 H191 109.470 3.000
A72 H192 N19 H191 109.470 3.000
A72 PT N18 H181 109.500 3.000
A72 PT N18 H182 109.500 3.000
A72 PT N18 C17 109.500 3.000
A72 H181 N18 H182 109.500 3.000
A72 H181 N18 C17 109.500 3.000
A72 H182 N18 C17 109.500 3.000
A72 N18 C17 H171 109.500 3.000
A72 N18 C17 H172 109.500 3.000
A72 N18 C17 C16 109.500 3.000
A72 H171 C17 H172 107.900 3.000
A72 H171 C17 C16 109.470 3.000
A72 H172 C17 C16 109.470 3.000
A72 C17 C16 H161 109.470 3.000
A72 C17 C16 H162 109.470 3.000
A72 C17 C16 C15 111.000 3.000
A72 H161 C16 H162 107.900 3.000
A72 H161 C16 C15 109.470 3.000
A72 H162 C16 C15 109.470 3.000
A72 C16 C15 H151 109.470 3.000
A72 C16 C15 H152 109.470 3.000
A72 C16 C15 C14 111.000 3.000
A72 H151 C15 H152 107.900 3.000
A72 H151 C15 C14 109.470 3.000
A72 H152 C15 C14 109.470 3.000
A72 C15 C14 H141 109.470 3.000
A72 C15 C14 H142 109.470 3.000
A72 C15 C14 C13 111.000 3.000
A72 H141 C14 H142 107.900 3.000
A72 H141 C14 C13 109.470 3.000
A72 H142 C14 C13 109.470 3.000
A72 C14 C13 H131 109.470 3.000
A72 C14 C13 H132 109.470 3.000
A72 C14 C13 C12 111.000 3.000
A72 H131 C13 H132 107.900 3.000
A72 H131 C13 C12 109.470 3.000
A72 H132 C13 C12 109.470 3.000
A72 C13 C12 H123 109.470 3.000
A72 C13 C12 H122 109.470 3.000
A72 C13 C12 H121 109.470 3.000
A72 H123 C12 H122 109.470 3.000
A72 H123 C12 H121 109.470 3.000
A72 H122 C12 H121 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
A72 var_1 H273 C27 C26 C25 -153.584 20.000 3
A72 var_2 C27 C26 C25 C24 -81.480 20.000 3
A72 var_3 C26 C25 C24 C23 157.969 20.000 3
A72 var_4 C25 C24 C23 C22 -138.845 20.000 3
A72 var_5 C24 C23 C22 N21 65.607 20.000 3
A72 var_6 C23 C22 N21 PT 153.688 20.000 1
A72 var_7 C22 N21 PT N20 0.000 20.000 1
A72 var_8 H203 N20 PT N21 0.000 20.000 1
A72 var_9 H193 N19 PT N21 0.000 20.000 1
A72 var_10 H181 N18 PT N20 0.000 20.000 1
A72 var_11 PT N18 C17 C16 173.068 20.000 1
A72 var_12 N18 C17 C16 C15 -166.679 20.000 3
A72 var_13 C17 C16 C15 C14 178.483 20.000 3
A72 var_14 C16 C15 C14 C13 -178.623 20.000 3
A72 var_15 C15 C14 C13 C12 -67.680 20.000 3
A72 var_16 C14 C13 C12 H121 -1.295 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
A72 chir_01 PT N21 N18 N20 cross2
# ------------------------------------------------------
|
