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6-Amino-2-nitro-6,7,8,9-tetrahydro-5H-benzocyclohepten-5-ol 1HCl salt |
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ID: B204036 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1c(cc2c(c1)C(C(CCC2)N)O)[N+](=O)[O-] FORMULA: C11H14N2O3
MASS: 222.2405
EXACT MASS: 222.1004423
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.6000 0.0000
C 3 1.0392 0.6000 0.0000
C 4 1.2000 1.0392 0.6000 0.0000
C 5 1.0392 1.2000 1.0392 0.6000 0.0000
C 6 0.6000 1.0392 1.2000 1.0392 0.6000 0.0000
C 7 1.7955 1.5540 0.9915 0.6000 1.0812 1.6127
C 8 2.2557 2.1070 1.5747 1.0811 1.3482 1.9435
C 9 2.3726 2.3726 1.9297 1.3482 1.3482 1.9297
C 10 2.1070 2.2556 1.9434 1.3481 1.0811 1.5747
C 11 1.5540 1.7955 1.6127 1.0812 0.6000 0.9915
O 12 1.6762 2.0786 2.0463 1.5947 1.0160 1.0797
N 13 2.5673 2.7933 2.5267 1.9377 1.5947 1.9903
N 14 1.0402 0.6017 1.0412 1.5894 1.8017 1.5887
O 15 1.6249 1.0818 0.6264 1.0413 1.5982 1.8255
O 16 2.2090 1.8465 2.2080 2.7948 3.0465 2.7956
C 7 C 8 C 9 C 10 C 11 O 12
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C 7 0.0000
C 8 0.5999 0.0000
C 9 1.0812 0.6000 0.0000
C 10 1.3481 1.0811 0.6000 0.0000
C 11 1.3482 1.3482 1.0812 0.6000 0.0000
O 12 1.9377 1.9377 1.5947 1.0160 0.5999 0.0000
N 13 1.9377 1.5947 1.0160 0.6000 1.0160 1.1206
N 14 2.0313 2.6155 2.9371 2.8527 2.3966 2.6556
O 15 1.0959 1.6782 2.1713 2.3377 2.1223 2.6139
O 16 3.1549 3.7542 4.1372 4.0918 3.6409 3.8741
N 13 N 14 O 15 O 16
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N 13 0.0000
N 14 3.3948 0.0000
O 15 2.9373 1.2500 0.0000
O 16 4.6391 1.2448 2.1590 0.0000
ATOMIC CHARGES
C 1 0.0750036587
C 2 0.2897230738
C 3 0.0707763696
C 4 -0.0176410467
C 5 0.0055784196
C 6 0.0042010310
C 7 0.0263662664
C 8 0.0062506196
C 9 0.0223263669
C 10 0.1263081685
C 11 0.1913390001
O 12 -0.2167438575
N 13 -0.1298643410
N 14 0.0809027962
O 15 0.0414809217
O 16 -0.5760074467
BOND ANGLES
5 4 7 Car Car C3 128.572
4 7 8 Car C3 C3 128.571
13 10 11 N3 C3 C3 115.705
10 11 5 C3 C3 Car 128.562
10 11 12 C3 C3 O3 115.724
12 11 5 O3 C3 Car 115.715
11 5 6 C3 Car Car 111.427
5 11 12 Car C3 O3 115.715
11 10 13 C3 C3 N3 115.705
3 2 14 Car Car Ntr 120.094
2 14 15 Car Ntr O2 59.906
2 14 16 Car Ntr O- 179.767
14 2 3 Ntr Car Car 120.094
2 3 4 Car Car Car 119.999
7 4 5 C3 Car Car 128.572
4 5 6 Car Car Car 120.001
16 14 15 O- Ntr O2 119.860
15 14 16 O2 Ntr O- 119.860
TORSION ANGLES
5 6 1 2 0.026
3 4 7 8 179.974
5 4 7 8 0.026
4 7 8 9 0.026
7 8 9 10 0.026
8 9 10 11 0.026
8 9 10 13 179.974
9 10 11 5 0.026
9 10 11 12 179.974
13 10 11 5 179.974
13 10 11 12 0.026
10 11 5 4 0.026
10 11 5 6 179.974
12 11 5 4 179.974
12 11 5 6 0.026
1 2 14 15 179.974
1 2 14 16 179.974
3 2 14 15 0.026
3 2 14 16 0.026
6 1 2 14 179.974
6 1 2 3 0.026
14 2 3 4 179.974
1 2 3 4 0.026
2 3 4 7 179.974
2 3 4 5 0.026
7 4 5 11 0.026
7 4 5 6 179.974
3 4 5 11 179.974
3 4 5 6 0.026
11 5 6 1 179.974
4 5 6 1 0.026
CHIRAL ATOMS
C 10 is chiral: counterclockwise
C 11 is chiral: counterclockwise
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