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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
MP1 MP1 'N-METHYLMESOPORPHYRIN CONTAINING COP' non-polymer 81 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MP1
#
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
MP1 O42 O OC -0.500 0.000 0.000 0.000
MP1 C49 C C 0.000 0.825 0.166 -0.925
MP1 O41 O OC -0.500 0.521 0.084 -2.136
MP1 C48 C CH2 0.000 2.268 0.548 -0.616
MP1 H481 H H 0.000 2.233 1.154 0.292
MP1 H482 H H 0.000 2.604 1.167 -1.451
MP1 C47 C CH2 0.000 3.271 -0.653 -0.412
MP1 H471 H H 0.000 3.322 -1.279 -1.305
MP1 H472 H H 0.000 2.982 -1.265 0.444
MP1 C42 C CR5 0.000 4.584 -0.049 -0.162
MP1 C43 C CR5 0.000 5.162 0.232 1.055
MP1 C46 C CH3 0.000 4.470 -0.104 2.319
MP1 H463 H H 0.000 3.547 0.409 2.355
MP1 H462 H H 0.000 4.302 -1.147 2.356
MP1 H461 H H 0.000 5.075 0.190 3.134
MP1 C44 C CR5 0.000 6.433 0.919 0.727
MP1 C45 C C1 0.000 7.377 1.522 1.660
MP1 H45 H H 0.000 7.248 1.410 2.724
MP1 C11 C CR5 0.000 8.488 2.273 1.127
MP1 N4 N NR5 0.000 6.570 0.950 -0.701
MP1 CU CU CU 0.000 8.054 1.787 -2.019
MP1 C41 C CR5 0.000 5.429 0.346 -1.256
MP1 C35 C C1 0.000 5.057 0.170 -2.707
MP1 H35 H H 0.000 4.047 -0.140 -2.918
MP1 C34 C CR5 0.000 5.902 0.371 -3.810
MP1 N3 N NR5 0.000 7.217 0.968 -3.719
MP1 C33 C CR5 0.000 5.623 0.045 -5.216
MP1 C37 C CH2 0.000 4.302 -0.575 -5.639
MP1 H371 H H 0.000 4.145 -0.125 -6.621
MP1 H372 H H 0.000 3.606 -0.135 -4.922
MP1 C38 C CH2 0.000 4.068 -2.055 -5.722
MP1 H381 H H 0.000 4.298 -2.434 -4.724
MP1 H382 H H 0.000 4.814 -2.420 -6.430
MP1 C39 C C 0.000 2.674 -2.540 -6.148
MP1 O32 O OC -0.500 1.750 -2.497 -5.306
MP1 O31 O OC -0.500 2.500 -2.984 -7.304
MP1 C32 C CR5 0.000 6.694 0.431 -6.065
MP1 C36 C CH3 0.000 6.741 0.631 -7.680
MP1 H363 H H 0.000 6.677 1.666 -7.938
MP1 H362 H H 0.000 7.651 0.245 -8.087
MP1 H361 H H 0.000 5.927 0.123 -8.151
MP1 C31 C CR5 0.000 7.662 0.985 -5.022
MP1 C25 C C1 0.000 8.831 1.489 -5.411
MP1 H25 H H 0.000 9.104 1.405 -6.450
MP1 C24 C CR5 0.000 9.719 2.119 -4.545
MP1 N2 N NR5 0.000 9.590 2.351 -3.096
MP1 C23 C CR5 0.000 10.900 2.643 -5.114
MP1 C27 C CH2 0.000 11.193 2.502 -6.674
MP1 H271 H H 0.000 11.536 3.487 -6.997
MP1 H272 H H 0.000 10.227 2.285 -7.134
MP1 C28 C CH3 0.000 12.229 1.423 -7.105
MP1 H283 H H 0.000 13.172 1.628 -6.662
MP1 H282 H H 0.000 11.903 0.461 -6.793
MP1 H281 H H 0.000 12.337 1.425 -8.162
MP1 C22 C CR5 0.000 11.564 3.278 -3.942
MP1 C26 C CH3 0.000 12.893 4.027 -3.944
MP1 H263 H H 0.000 12.746 5.016 -3.590
MP1 H262 H H 0.000 13.585 3.529 -3.314
MP1 H261 H H 0.000 13.282 4.063 -4.930
MP1 C21 C CR5 0.000 10.716 3.025 -2.737
MP1 C15 C C1 0.000 10.952 3.430 -1.418
MP1 H15 H H 0.000 11.848 3.993 -1.212
MP1 C14 C CR5 0.000 10.070 3.140 -0.325
MP1 N1 N NT 0.000 9.181 2.089 -0.189
MP1 C1 C CH3 0.000 9.698 0.591 -0.393
MP1 H13 H H 0.000 8.881 -0.099 -0.399
MP1 H12 H H 0.000 10.221 0.489 -1.320
MP1 H11 H H 0.000 10.364 0.305 0.393
MP1 C13 C CR5 0.000 9.999 4.024 0.913
MP1 C17 C CH2 0.000 10.926 5.270 1.035
MP1 H171 H H 0.000 10.314 6.172 1.106
MP1 H172 H H 0.000 11.567 5.334 0.154
MP1 C18 C CH3 0.000 11.816 5.136 2.326
MP1 H183 H H 0.000 11.200 5.072 3.192
MP1 H182 H H 0.000 12.416 4.260 2.269
MP1 H181 H H 0.000 12.454 5.982 2.422
MP1 C12 C CR5 0.000 9.018 3.485 1.806
MP1 C16 C CH3 0.000 8.487 3.978 3.196
MP1 H163 H H 0.000 7.448 4.194 3.137
MP1 H162 H H 0.000 8.638 3.226 3.934
MP1 H161 H H 0.000 9.003 4.859 3.496
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
MP1 O42 n/a C49 START
MP1 C49 O42 C48 .
MP1 O41 C49 . .
MP1 C48 C49 C47 .
MP1 H481 C48 . .
MP1 H482 C48 . .
MP1 C47 C48 C42 .
MP1 H471 C47 . .
MP1 H472 C47 . .
MP1 C42 C47 C41 .
MP1 C43 C42 C44 .
MP1 C46 C43 H461 .
MP1 H463 C46 . .
MP1 H462 C46 . .
MP1 H461 C46 . .
MP1 C44 C43 N4 .
MP1 C45 C44 C11 .
MP1 H45 C45 . .
MP1 C11 C45 . .
MP1 N4 C44 CU .
MP1 CU N4 . .
MP1 C41 C42 C35 .
MP1 C35 C41 C34 .
MP1 H35 C35 . .
MP1 C34 C35 C33 .
MP1 N3 C34 . .
MP1 C33 C34 C32 .
MP1 C37 C33 C38 .
MP1 H371 C37 . .
MP1 H372 C37 . .
MP1 C38 C37 C39 .
MP1 H381 C38 . .
MP1 H382 C38 . .
MP1 C39 C38 O31 .
MP1 O32 C39 . .
MP1 O31 C39 . .
MP1 C32 C33 C31 .
MP1 C36 C32 H361 .
MP1 H363 C36 . .
MP1 H362 C36 . .
MP1 H361 C36 . .
MP1 C31 C32 C25 .
MP1 C25 C31 C24 .
MP1 H25 C25 . .
MP1 C24 C25 C23 .
MP1 N2 C24 . .
MP1 C23 C24 C22 .
MP1 C27 C23 C28 .
MP1 H271 C27 . .
MP1 H272 C27 . .
MP1 C28 C27 H281 .
MP1 H283 C28 . .
MP1 H282 C28 . .
MP1 H281 C28 . .
MP1 C22 C23 C21 .
MP1 C26 C22 H261 .
MP1 H263 C26 . .
MP1 H262 C26 . .
MP1 H261 C26 . .
MP1 C21 C22 C15 .
MP1 C15 C21 C14 .
MP1 H15 C15 . .
MP1 C14 C15 C13 .
MP1 N1 C14 C1 .
MP1 C1 N1 H11 .
MP1 H13 C1 . .
MP1 H12 C1 . .
MP1 H11 C1 . .
MP1 C13 C14 C12 .
MP1 C17 C13 C18 .
MP1 H171 C17 . .
MP1 H172 C17 . .
MP1 C18 C17 H181 .
MP1 H183 C18 . .
MP1 H182 C18 . .
MP1 H181 C18 . .
MP1 C12 C13 C16 .
MP1 C16 C12 H161 .
MP1 H163 C16 . .
MP1 H162 C16 . .
MP1 H161 C16 . END
MP1 CU N1 . ADD
MP1 CU N2 . ADD
MP1 CU N3 . ADD
MP1 N1 C11 . ADD
MP1 C11 C12 . ADD
MP1 N2 C21 . ADD
MP1 N3 C31 . ADD
MP1 N4 C41 . 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
MP1 CU N1 single 2.085 0.020
MP1 CU N2 single 2.075 0.020
MP1 CU N3 single 2.075 0.020
MP1 CU N4 single 2.075 0.020
MP1 C1 N1 single 1.469 0.020
MP1 H11 C1 single 1.059 0.020
MP1 H12 C1 single 1.059 0.020
MP1 H13 C1 single 1.059 0.020
MP1 N1 C11 single 1.455 0.020
MP1 N1 C14 single 1.455 0.020
MP1 C11 C12 double 1.490 0.020
MP1 C11 C45 single 1.483 0.020
MP1 C12 C13 single 1.490 0.020
MP1 C16 C12 single 1.506 0.020
MP1 C13 C14 double 1.490 0.020
MP1 C17 C13 single 1.510 0.020
MP1 C14 C15 single 1.483 0.020
MP1 C15 C21 double 1.483 0.020
MP1 H15 C15 single 1.077 0.020
MP1 H161 C16 single 1.059 0.020
MP1 H162 C16 single 1.059 0.020
MP1 H163 C16 single 1.059 0.020
MP1 C18 C17 single 1.513 0.020
MP1 H171 C17 single 1.092 0.020
MP1 H172 C17 single 1.092 0.020
MP1 H181 C18 single 1.059 0.020
MP1 H182 C18 single 1.059 0.020
MP1 H183 C18 single 1.059 0.020
MP1 N2 C21 single 1.337 0.020
MP1 N2 C24 double 1.337 0.020
MP1 C21 C22 single 1.490 0.020
MP1 C22 C23 double 1.490 0.020
MP1 C26 C22 single 1.506 0.020
MP1 C23 C24 single 1.490 0.020
MP1 C27 C23 single 1.510 0.020
MP1 C24 C25 single 1.483 0.020
MP1 C25 C31 double 1.483 0.020
MP1 H25 C25 single 1.077 0.020
MP1 H261 C26 single 1.059 0.020
MP1 H262 C26 single 1.059 0.020
MP1 H263 C26 single 1.059 0.020
MP1 C28 C27 single 1.513 0.020
MP1 H271 C27 single 1.092 0.020
MP1 H272 C27 single 1.092 0.020
MP1 H281 C28 single 1.059 0.020
MP1 H282 C28 single 1.059 0.020
MP1 H283 C28 single 1.059 0.020
MP1 N3 C31 single 1.337 0.020
MP1 N3 C34 single 1.337 0.020
MP1 C31 C32 single 1.490 0.020
MP1 C32 C33 double 1.490 0.020
MP1 C36 C32 single 1.506 0.020
MP1 C33 C34 single 1.490 0.020
MP1 C37 C33 single 1.510 0.020
MP1 C34 C35 double 1.483 0.020
MP1 C35 C41 single 1.483 0.020
MP1 H35 C35 single 1.077 0.020
MP1 H361 C36 single 1.059 0.020
MP1 H362 C36 single 1.059 0.020
MP1 H363 C36 single 1.059 0.020
MP1 C38 C37 single 1.524 0.020
MP1 H371 C37 single 1.092 0.020
MP1 H372 C37 single 1.092 0.020
MP1 C39 C38 single 1.510 0.020
MP1 H381 C38 single 1.092 0.020
MP1 H382 C38 single 1.092 0.020
MP1 O31 C39 deloc 1.250 0.020
MP1 O32 C39 deloc 1.250 0.020
MP1 N4 C41 double 1.337 0.020
MP1 N4 C44 single 1.337 0.020
MP1 C41 C42 single 1.490 0.020
MP1 C43 C42 double 1.490 0.020
MP1 C42 C47 single 1.510 0.020
MP1 C44 C43 single 1.490 0.020
MP1 C46 C43 single 1.506 0.020
MP1 C45 C44 double 1.483 0.020
MP1 H45 C45 single 1.077 0.020
MP1 H461 C46 single 1.059 0.020
MP1 H462 C46 single 1.059 0.020
MP1 H463 C46 single 1.059 0.020
MP1 C47 C48 single 1.524 0.020
MP1 H471 C47 single 1.092 0.020
MP1 H472 C47 single 1.092 0.020
MP1 C48 C49 single 1.510 0.020
MP1 H481 C48 single 1.092 0.020
MP1 H482 C48 single 1.092 0.020
MP1 O41 C49 deloc 1.250 0.020
MP1 C49 O42 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
MP1 O42 C49 O41 123.000 3.000
MP1 O42 C49 C48 118.500 3.000
MP1 O41 C49 C48 118.500 3.000
MP1 C49 C48 H481 109.470 3.000
MP1 C49 C48 H482 109.470 3.000
MP1 C49 C48 C47 109.470 3.000
MP1 H481 C48 H482 107.900 3.000
MP1 H481 C48 C47 109.470 3.000
MP1 H482 C48 C47 109.470 3.000
MP1 C48 C47 H471 109.470 3.000
MP1 C48 C47 H472 109.470 3.000
MP1 C48 C47 C42 109.470 3.000
MP1 H471 C47 H472 107.900 3.000
MP1 H471 C47 C42 109.470 3.000
MP1 H472 C47 C42 109.470 3.000
MP1 C47 C42 C43 126.000 3.000
MP1 C47 C42 C41 126.000 3.000
MP1 C43 C42 C41 108.000 3.000
MP1 C42 C43 C46 126.000 3.000
MP1 C42 C43 C44 108.000 3.000
MP1 C46 C43 C44 126.000 3.000
MP1 C43 C46 H463 109.470 3.000
MP1 C43 C46 H462 109.470 3.000
MP1 C43 C46 H461 109.470 3.000
MP1 H463 C46 H462 109.470 3.000
MP1 H463 C46 H461 109.470 3.000
MP1 H462 C46 H461 109.470 3.000
MP1 C43 C44 C45 117.000 3.000
MP1 C43 C44 N4 108.000 3.000
MP1 C45 C44 N4 108.000 3.000
MP1 C44 C45 H45 120.000 3.000
MP1 C44 C45 C11 120.000 3.000
MP1 H45 C45 C11 120.000 3.000
MP1 C45 C11 N1 108.000 3.000
MP1 C45 C11 C12 117.000 3.000
MP1 N1 C11 C12 108.000 3.000
MP1 C44 N4 CU 108.000 3.000
MP1 C44 N4 C41 108.000 3.000
MP1 CU N4 C41 108.000 3.000
MP1 N4 CU N1 90.000 3.000
MP1 N4 CU N2 180.000 3.000
MP1 N4 CU N3 90.000 3.000
MP1 N1 CU N2 90.000 3.000
MP1 N1 CU N3 180.000 3.000
MP1 N2 CU N3 90.000 3.000
MP1 C42 C41 C35 117.000 3.000
MP1 C42 C41 N4 108.000 3.000
MP1 C35 C41 N4 108.000 3.000
MP1 C41 C35 H35 120.000 3.000
MP1 C41 C35 C34 120.000 3.000
MP1 H35 C35 C34 120.000 3.000
MP1 C35 C34 N3 108.000 3.000
MP1 C35 C34 C33 117.000 3.000
MP1 N3 C34 C33 108.000 3.000
MP1 C34 N3 CU 108.000 3.000
MP1 C34 N3 C31 108.000 3.000
MP1 CU N3 C31 108.000 3.000
MP1 C34 C33 C37 126.000 3.000
MP1 C34 C33 C32 108.000 3.000
MP1 C37 C33 C32 126.000 3.000
MP1 C33 C37 H371 109.470 3.000
MP1 C33 C37 H372 109.470 3.000
MP1 C33 C37 C38 109.470 3.000
MP1 H371 C37 H372 107.900 3.000
MP1 H371 C37 C38 109.470 3.000
MP1 H372 C37 C38 109.470 3.000
MP1 C37 C38 H381 109.470 3.000
MP1 C37 C38 H382 109.470 3.000
MP1 C37 C38 C39 109.470 3.000
MP1 H381 C38 H382 107.900 3.000
MP1 H381 C38 C39 109.470 3.000
MP1 H382 C38 C39 109.470 3.000
MP1 C38 C39 O32 118.500 3.000
MP1 C38 C39 O31 118.500 3.000
MP1 O32 C39 O31 123.000 3.000
MP1 C33 C32 C36 126.000 3.000
MP1 C33 C32 C31 108.000 3.000
MP1 C36 C32 C31 126.000 3.000
MP1 C32 C36 H363 109.470 3.000
MP1 C32 C36 H362 109.470 3.000
MP1 C32 C36 H361 109.470 3.000
MP1 H363 C36 H362 109.470 3.000
MP1 H363 C36 H361 109.470 3.000
MP1 H362 C36 H361 109.470 3.000
MP1 C32 C31 C25 117.000 3.000
MP1 C32 C31 N3 108.000 3.000
MP1 C25 C31 N3 108.000 3.000
MP1 C31 C25 H25 120.000 3.000
MP1 C31 C25 C24 120.000 3.000
MP1 H25 C25 C24 120.000 3.000
MP1 C25 C24 N2 108.000 3.000
MP1 C25 C24 C23 117.000 3.000
MP1 N2 C24 C23 108.000 3.000
MP1 C24 N2 CU 108.000 3.000
MP1 C24 N2 C21 108.000 3.000
MP1 CU N2 C21 108.000 3.000
MP1 C24 C23 C27 126.000 3.000
MP1 C24 C23 C22 108.000 3.000
MP1 C27 C23 C22 126.000 3.000
MP1 C23 C27 H271 109.470 3.000
MP1 C23 C27 H272 109.470 3.000
MP1 C23 C27 C28 109.470 3.000
MP1 H271 C27 H272 107.900 3.000
MP1 H271 C27 C28 109.470 3.000
MP1 H272 C27 C28 109.470 3.000
MP1 C27 C28 H283 109.470 3.000
MP1 C27 C28 H282 109.470 3.000
MP1 C27 C28 H281 109.470 3.000
MP1 H283 C28 H282 109.470 3.000
MP1 H283 C28 H281 109.470 3.000
MP1 H282 C28 H281 109.470 3.000
MP1 C23 C22 C26 126.000 3.000
MP1 C23 C22 C21 108.000 3.000
MP1 C26 C22 C21 126.000 3.000
MP1 C22 C26 H263 109.470 3.000
MP1 C22 C26 H262 109.470 3.000
MP1 C22 C26 H261 109.470 3.000
MP1 H263 C26 H262 109.470 3.000
MP1 H263 C26 H261 109.470 3.000
MP1 H262 C26 H261 109.470 3.000
MP1 C22 C21 C15 117.000 3.000
MP1 C22 C21 N2 108.000 3.000
MP1 C15 C21 N2 108.000 3.000
MP1 C21 C15 H15 120.000 3.000
MP1 C21 C15 C14 120.000 3.000
MP1 H15 C15 C14 120.000 3.000
MP1 C15 C14 N1 108.000 3.000
MP1 C15 C14 C13 117.000 3.000
MP1 N1 C14 C13 108.000 3.000
MP1 C14 N1 C1 109.500 3.000
MP1 C14 N1 CU 109.500 3.000
MP1 C14 N1 C11 109.500 3.000
MP1 CU N1 C11 109.500 3.000
MP1 C1 N1 CU 109.500 3.000
MP1 C1 N1 C11 109.500 3.000
MP1 N1 C1 H13 109.470 3.000
MP1 N1 C1 H12 109.470 3.000
MP1 N1 C1 H11 109.470 3.000
MP1 H13 C1 H12 109.470 3.000
MP1 H13 C1 H11 109.470 3.000
MP1 H12 C1 H11 109.470 3.000
MP1 C14 C13 C17 126.000 3.000
MP1 C14 C13 C12 108.000 3.000
MP1 C17 C13 C12 126.000 3.000
MP1 C13 C17 H171 109.470 3.000
MP1 C13 C17 H172 109.470 3.000
MP1 C13 C17 C18 109.470 3.000
MP1 H171 C17 H172 107.900 3.000
MP1 H171 C17 C18 109.470 3.000
MP1 H172 C17 C18 109.470 3.000
MP1 C17 C18 H183 109.470 3.000
MP1 C17 C18 H182 109.470 3.000
MP1 C17 C18 H181 109.470 3.000
MP1 H183 C18 H182 109.470 3.000
MP1 H183 C18 H181 109.470 3.000
MP1 H182 C18 H181 109.470 3.000
MP1 C13 C12 C16 126.000 3.000
MP1 C13 C12 C11 108.000 3.000
MP1 C16 C12 C11 126.000 3.000
MP1 C12 C16 H163 109.470 3.000
MP1 C12 C16 H162 109.470 3.000
MP1 C12 C16 H161 109.470 3.000
MP1 H163 C16 H162 109.470 3.000
MP1 H163 C16 H161 109.470 3.000
MP1 H162 C16 H161 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
MP1 var_1 O42 C49 C48 C47 90.085 20.000 3
MP1 var_2 C49 C48 C47 C42 178.684 20.000 3
MP1 var_3 C48 C47 C42 C41 -84.791 20.000 2
MP1 CONST_1 C47 C42 C43 C44 180.000 0.000 0
MP1 var_4 C42 C43 C46 H461 -179.987 20.000 1
MP1 CONST_2 C42 C43 C44 N4 0.000 0.000 0
MP1 var_5 C43 C44 C45 C11 180.000 20.000 1
MP1 var_6 C44 C45 C11 N1 -30.000 20.000 1
MP1 CONST_3 C45 C11 C12 C13 180.000 0.000 0
MP1 CONST_4 C43 C44 N4 CU 180.000 0.000 0
MP1 CONST_5 C44 N4 C41 C42 0.000 0.000 0
MP1 var_7 C44 N4 CU N1 0.000 20.000 1
MP1 var_8 C11 N1 CU N4 0.000 20.000 1
MP1 var_9 C21 N2 CU N1 0.000 20.000 1
MP1 var_10 C34 N3 CU N4 0.000 20.000 1
MP1 CONST_6 C47 C42 C41 C35 0.000 0.000 0
MP1 var_11 C42 C41 C35 C34 180.000 20.000 1
MP1 var_12 C41 C35 C34 C33 180.000 20.000 1
MP1 CONST_7 C35 C34 N3 CU 0.000 0.000 0
MP1 CONST_8 C34 N3 C31 C32 0.000 0.000 0
MP1 CONST_9 C35 C34 C33 C32 180.000 0.000 0
MP1 var_13 C34 C33 C37 C38 -91.034 20.000 2
MP1 var_14 C33 C37 C38 C39 179.243 20.000 3
MP1 var_15 C37 C38 C39 O31 104.449 20.000 3
MP1 CONST_10 C34 C33 C32 C31 0.000 0.000 0
MP1 var_16 C33 C32 C36 H361 -19.357 20.000 1
MP1 CONST_11 C33 C32 C31 C25 180.000 0.000 0
MP1 var_17 C32 C31 C25 C24 180.000 20.000 1
MP1 var_18 C31 C25 C24 C23 180.000 20.000 1
MP1 CONST_12 C25 C24 N2 CU 0.000 0.000 0
MP1 CONST_13 C24 N2 C21 C22 0.000 0.000 0
MP1 CONST_14 C25 C24 C23 C22 180.000 0.000 0
MP1 var_19 C24 C23 C27 C28 -103.352 20.000 2
MP1 var_20 C23 C27 C28 H281 179.946 20.000 3
MP1 CONST_15 C24 C23 C22 C21 0.000 0.000 0
MP1 var_21 C23 C22 C26 H261 1.722 20.000 1
MP1 CONST_16 C23 C22 C21 C15 180.000 0.000 0
MP1 var_22 C22 C21 C15 C14 180.000 20.000 1
MP1 var_23 C21 C15 C14 C13 -150.000 20.000 1
MP1 var_24 C15 C14 N1 C1 60.000 20.000 1
MP1 CONST_17 C14 N1 C11 C45 180.000 0.000 0
MP1 var_25 C14 N1 C1 H11 68.237 20.000 1
MP1 CONST_18 C15 C14 C13 C12 180.000 0.000 0
MP1 var_26 C14 C13 C17 C18 -121.308 20.000 2
MP1 var_27 C13 C17 C18 H181 -179.991 20.000 3
MP1 CONST_19 C14 C13 C12 C16 180.000 0.000 0
MP1 var_28 C13 C12 C16 H161 -2.085 20.000 1
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
MP1 chir_01 N1 CU C1 C11 positiv
MP1 chir_02 CU N4 N2 N1 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
MP1 plan-1 C11 0.020
MP1 plan-1 N1 0.020
MP1 plan-1 C12 0.020
MP1 plan-1 C45 0.020
MP1 plan-1 C13 0.020
MP1 plan-1 C14 0.020
MP1 plan-1 C16 0.020
MP1 plan-1 C17 0.020
MP1 plan-1 C15 0.020
MP1 plan-1 H45 0.020
MP1 plan-1 H15 0.020
MP1 plan-2 C15 0.020
MP1 plan-2 C14 0.020
MP1 plan-2 C21 0.020
MP1 plan-2 H15 0.020
MP1 plan-3 N2 0.020
MP1 plan-3 CU 0.020
MP1 plan-3 C21 0.020
MP1 plan-3 C24 0.020
MP1 plan-3 C22 0.020
MP1 plan-3 C23 0.020
MP1 plan-3 C15 0.020
MP1 plan-3 C26 0.020
MP1 plan-3 C27 0.020
MP1 plan-3 C25 0.020
MP1 plan-3 H15 0.020
MP1 plan-3 H25 0.020
MP1 plan-4 C25 0.020
MP1 plan-4 C24 0.020
MP1 plan-4 C31 0.020
MP1 plan-4 H25 0.020
MP1 plan-5 N3 0.020
MP1 plan-5 CU 0.020
MP1 plan-5 C31 0.020
MP1 plan-5 C34 0.020
MP1 plan-5 C32 0.020
MP1 plan-5 C33 0.020
MP1 plan-5 C25 0.020
MP1 plan-5 C36 0.020
MP1 plan-5 C37 0.020
MP1 plan-5 C35 0.020
MP1 plan-5 H25 0.020
MP1 plan-5 H35 0.020
MP1 plan-6 C35 0.020
MP1 plan-6 C34 0.020
MP1 plan-6 C41 0.020
MP1 plan-6 H35 0.020
MP1 plan-7 C39 0.020
MP1 plan-7 C38 0.020
MP1 plan-7 O31 0.020
MP1 plan-7 O32 0.020
MP1 plan-8 N4 0.020
MP1 plan-8 CU 0.020
MP1 plan-8 C41 0.020
MP1 plan-8 C44 0.020
MP1 plan-8 C42 0.020
MP1 plan-8 C43 0.020
MP1 plan-8 C35 0.020
MP1 plan-8 C47 0.020
MP1 plan-8 C46 0.020
MP1 plan-8 C45 0.020
MP1 plan-8 H35 0.020
MP1 plan-8 H45 0.020
MP1 plan-9 C45 0.020
MP1 plan-9 C11 0.020
MP1 plan-9 C44 0.020
MP1 plan-9 H45 0.020
MP1 plan-10 C49 0.020
MP1 plan-10 C48 0.020
MP1 plan-10 O41 0.020
MP1 plan-10 O42 0.020
# ------------------------------------------------------
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