TE3
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C12 | C10 | sing | 1.51Å | 1.52Å | |
C12 | C13 | sing | 1.53Å | 1.53Å | |
C10 | N09 | sing | 1.35Å | 1.46Å | |
C10 | O11 | doub | 1.21Å | 1.20Å | |
N09 | C08 | sing | 1.39Å | 1.44Å | |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C14 | C15 | sing | 1.53Å | 1.54Å | |
C13 | C18 | sing | 1.53Å | 1.54Å | |
C08 | N07 | doub | 1.30Å | 1.33Å | Aromatic |
C08 | S19 | sing | 1.71Å | 1.73Å | Aromatic |
N07 | N06 | sing | 1.26Å | 1.35Å | Aromatic |
S19 | C05 | sing | 1.76Å | 1.73Å | Aromatic |
C15 | C16 | sing | 1.53Å | 1.54Å | |
N06 | C05 | doub | 1.29Å | 1.31Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.53Å | |
C05 | S02 | sing | 1.76Å | 1.77Å | |
N01 | S02 | sing | 1.66Å | 1.70Å | |
C16 | C17 | sing | 1.53Å | 1.53Å | |
S02 | O04 | doub | 1.42Å | 1.48Å | |
S02 | O03 | doub | 1.42Å | 1.49Å | |
C13 | H1 | sing | 1.09Å | 1.10Å | |
C15 | H2 | sing | 1.09Å | 1.10Å | |
C15 | H3 | sing | 1.09Å | 1.10Å | |
C17 | H4 | sing | 1.09Å | 1.10Å | |
C17 | H5 | sing | 1.09Å | 1.10Å | |
N01 | H6 | sing | 0.97Å | 1.00Å | |
N01 | H7 | sing | 0.97Å | 1.00Å | |
N09 | H8 | sing | 0.97Å | 1.00Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C16 | H13 | sing | 1.09Å | 1.10Å | |
C16 | H14 | sing | 1.09Å | 1.10Å | |
C18 | H15 | sing | 1.09Å | 1.10Å | |
C18 | H16 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C10 | C12 | C13 | 111.5° | 109.5° |
C12 | C10 | N09 | 121.2° | 119.9° |
C12 | C10 | O11 | 119.8° | 120.0° |
C10 | C12 | H9 | 109.0° | 109.5° |
C10 | C12 | H10 | 108.9° | 109.5° |
C12 | C13 | C14 | 108.7° | 109.5° |
C12 | C13 | C18 | 111.6° | 109.5° |
C12 | C13 | H1 | 108.1° | 109.4° |
C13 | C12 | H9 | 109.0° | 109.4° |
C13 | C12 | H10 | 109.0° | 109.4° |
N09 | C10 | O11 | 119.0° | 120.0° |
C10 | N09 | C08 | 113.8° | 120.0° |
C10 | N09 | H8 | 123.1° | 120.0° |
N09 | C08 | N07 | 123.6° | 125.7° |
N09 | C08 | S19 | 128.0° | 125.7° |
C08 | N09 | H8 | 123.1° | 120.0° |
C13 | C14 | C15 | 113.5° | 109.4° |
C14 | C13 | C18 | 112.5° | 109.5° |
C14 | C13 | H1 | 107.9° | 109.4° |
C13 | C14 | H11 | 108.4° | 109.5° |
C13 | C14 | H12 | 108.4° | 109.5° |
C14 | C15 | C16 | 112.8° | 109.4° |
C14 | C15 | H2 | 108.6° | 109.5° |
C14 | C15 | H3 | 108.7° | 109.5° |
C15 | C14 | H11 | 108.5° | 109.5° |
C15 | C14 | H12 | 108.5° | 109.4° |
C13 | C18 | C17 | 113.5° | 109.5° |
C18 | C13 | H1 | 107.9° | 109.5° |
C13 | C18 | H15 | 108.5° | 109.5° |
C13 | C18 | H16 | 108.5° | 109.4° |
N07 | C08 | S19 | 108.3° | 108.7° |
C08 | N07 | N06 | 115.8° | 117.7° |
C08 | S19 | C05 | 91.5° | 89.4° |
N07 | N06 | C05 | 114.7° | 116.6° |
S19 | C05 | N06 | 109.7° | 107.7° |
S19 | C05 | S02 | 127.7° | 126.1° |
C15 | C16 | C17 | 113.3° | 109.5° |
C16 | C15 | H2 | 108.6° | 109.5° |
C16 | C15 | H3 | 108.6° | 109.5° |
C15 | C16 | H13 | 108.5° | 109.5° |
C15 | C16 | H14 | 108.5° | 109.5° |
N06 | C05 | S02 | 122.5° | 126.2° |
C18 | C17 | C16 | 113.5° | 109.5° |
C18 | C17 | H4 | 108.4° | 109.5° |
C18 | C17 | H5 | 108.5° | 109.5° |
C17 | C18 | H15 | 108.5° | 109.5° |
C17 | C18 | H16 | 108.5° | 109.5° |
C05 | S02 | N01 | 114.5° | 107.2° |
C05 | S02 | O04 | 107.3° | 106.4° |
C05 | S02 | O03 | 102.1° | 106.4° |
N01 | S02 | O04 | 109.4° | 106.4° |
N01 | S02 | O03 | 113.2° | 106.4° |
S02 | N01 | H6 | 109.5° | 120.0° |
S02 | N01 | H7 | 109.5° | 120.0° |
C16 | C17 | H4 | 108.4° | 109.5° |
C16 | C17 | H5 | 108.4° | 109.4° |
C17 | C16 | H13 | 108.5° | 109.5° |
C17 | C16 | H14 | 108.5° | 109.5° |
O04 | S02 | O03 | 109.9° | 123.2° |
H2 | C15 | H3 | 109.5° | 109.4° |
H4 | C17 | H5 | 109.5° | 109.4° |
H6 | N01 | H7 | 109.5° | 120.0° |
H9 | C12 | H10 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 109.5° |
H13 | C16 | H14 | 109.5° | 109.4° |
H15 | C18 | H16 | 109.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C10 | C12 | C13 | H9 | 120.3° | 120.0° |
C10 | C12 | C13 | H10 | 120.3° | 120.0° |
C12 | C10 | N09 | O11 | 179.2° | 179.8° |
C12 | C10 | N09 | C08 | 177.2° | 179.8° |
C10 | C12 | C13 | C14 | 137.8° | 65.0° |
C10 | C12 | C13 | C18 | 13.2° | 175.0° |
C10 | C12 | C13 | H1 | 105.3° | 54.9° |
C12 | C10 | N09 | H8 | 2.8° | 0.2° |
C10 | C12 | H9 | H10 | 119.0° | 120.1° |
C13 | C12 | C10 | N09 | 105.2° | 180.0° |
C13 | C12 | C10 | O11 | 74.0° | 0.2° |
C12 | C13 | C14 | C18 | 124.1° | 120.0° |
C12 | C13 | C14 | H1 | 117.0° | 119.9° |
C12 | C13 | C14 | C15 | 165.1° | 180.0° |
C12 | C13 | C18 | H1 | 118.6° | 120.0° |
C12 | C13 | C18 | C17 | 177.7° | 180.0° |
C13 | C12 | H9 | H10 | 119.1° | 119.9° |
C12 | C13 | C14 | H11 | 44.5° | 60.0° |
C12 | C13 | C14 | H12 | 74.3° | 60.0° |
C12 | C13 | C18 | H15 | 61.7° | 60.0° |
C12 | C13 | C18 | H16 | 57.1° | 60.0° |
C10 | N09 | C08 | H8 | 180.0° | 180.0° |
C10 | N09 | C08 | N07 | 4.9° | 0.0° |
C10 | N09 | C08 | S19 | 171.5° | 179.7° |
N09 | C10 | C12 | H9 | 15.1° | 60.1° |
N09 | C10 | C12 | H10 | 134.5° | 60.0° |
O11 | C10 | N09 | C08 | 2.0° | 0.0° |
O11 | C10 | N09 | H8 | 178.0° | 180.0° |
O11 | C10 | C12 | H9 | 165.7° | 119.7° |
O11 | C10 | C12 | H10 | 46.3° | 120.2° |
N09 | C08 | N07 | S19 | 177.0° | 179.7° |
N09 | C08 | N07 | N06 | 177.3° | 180.0° |
N09 | C08 | S19 | C05 | 177.5° | 180.0° |
C13 | C14 | C15 | H11 | 120.6° | 120.0° |
C13 | C14 | C15 | H12 | 120.6° | 120.0° |
C14 | C13 | C18 | H1 | 118.9° | 120.0° |
C13 | C14 | C15 | C16 | 12.3° | 60.0° |
C14 | C13 | C18 | C17 | 55.2° | 60.0° |
C13 | C14 | C15 | H2 | 108.1° | 180.0° |
C13 | C14 | C15 | H3 | 132.8° | 60.0° |
C14 | C13 | C12 | H9 | 17.5° | 175.0° |
C14 | C13 | C12 | H10 | 101.9° | 55.0° |
C13 | C14 | H11 | H12 | 118.2° | 120.0° |
C14 | C13 | C18 | H15 | 175.8° | 180.0° |
C14 | C13 | C18 | H16 | 65.4° | 60.0° |
C15 | C14 | C13 | C18 | 41.0° | 60.0° |
C14 | C15 | C16 | H2 | 120.5° | 120.0° |
C14 | C15 | C16 | H3 | 120.5° | 120.1° |
C14 | C15 | C16 | C17 | 55.0° | 60.1° |
C15 | C14 | C13 | H1 | 77.9° | 60.0° |
C14 | C15 | H2 | H3 | 118.5° | 120.0° |
C15 | C14 | H11 | H12 | 118.2° | 120.0° |
C14 | C15 | C16 | H13 | 175.6° | 60.0° |
C14 | C15 | C16 | H14 | 65.5° | 180.0° |
C13 | C18 | C17 | H15 | 120.6° | 120.0° |
C13 | C18 | C17 | H16 | 120.6° | 120.0° |
C13 | C18 | C17 | C16 | 12.9° | 60.0° |
C13 | C18 | C17 | H4 | 107.7° | 180.0° |
C13 | C18 | C17 | H5 | 133.5° | 60.0° |
C18 | C13 | C12 | H9 | 107.1° | 55.0° |
C18 | C13 | C12 | H10 | 133.5° | 65.0° |
C18 | C13 | C14 | H11 | 79.6° | 60.0° |
C18 | C13 | C14 | H12 | 161.6° | 179.9° |
C13 | C18 | H15 | H16 | 118.2° | 120.0° |
N07 | C08 | S19 | C05 | 0.7° | 0.3° |
C08 | N07 | N06 | C05 | 0.4° | 0.0° |
N07 | C08 | N09 | H8 | 175.1° | 180.0° |
S19 | C08 | N07 | N06 | 0.3° | 0.3° |
C08 | S19 | C05 | N06 | 0.9° | 0.3° |
C08 | S19 | C05 | S02 | 179.2° | 179.9° |
S19 | C08 | N09 | H8 | 8.5° | 0.3° |
N07 | N06 | C05 | S19 | 0.9° | 0.2° |
N07 | N06 | C05 | S02 | 179.3° | 180.0° |
S19 | C05 | N06 | S02 | 178.4° | 179.8° |
S19 | C05 | S02 | N01 | 51.8° | 90.3° |
S19 | C05 | S02 | O04 | 173.5° | 23.3° |
S19 | C05 | S02 | O03 | 70.9° | 156.2° |
C15 | C16 | C17 | C18 | 41.3° | 60.0° |
C15 | C16 | C17 | H13 | 120.6° | 120.1° |
C15 | C16 | C17 | H14 | 120.6° | 120.0° |
C16 | C15 | H2 | H3 | 118.5° | 120.0° |
C15 | C16 | C17 | H4 | 161.9° | 180.0° |
C15 | C16 | C17 | H5 | 79.3° | 60.0° |
C16 | C15 | C14 | H11 | 132.9° | 60.0° |
C16 | C15 | C14 | H12 | 108.2° | 180.0° |
C15 | C16 | H13 | H14 | 118.3° | 120.0° |
N06 | C05 | S02 | N01 | 130.0° | 90.0° |
N06 | C05 | S02 | O04 | 8.4° | 156.4° |
N06 | C05 | S02 | O03 | 107.2° | 23.5° |
C18 | C17 | C16 | H4 | 120.6° | 120.0° |
C18 | C17 | C16 | H5 | 120.6° | 120.0° |
C17 | C18 | C13 | H1 | 63.7° | 60.0° |
C18 | C17 | H4 | H5 | 118.2° | 120.0° |
C18 | C17 | C16 | H13 | 161.9° | 60.0° |
C18 | C17 | C16 | H14 | 79.2° | 180.0° |
C17 | C18 | H15 | H16 | 118.2° | 120.0° |
C05 | S02 | N01 | O04 | 120.5° | 113.6° |
C05 | S02 | N01 | O03 | 116.5° | 113.5° |
C05 | S02 | O04 | O03 | 110.3° | 122.9° |
C05 | S02 | N01 | H6 | 180.0° | 179.9° |
C05 | S02 | N01 | H7 | 60.0° | 0.0° |
N01 | S02 | O04 | O03 | 124.9° | 123.0° |
S02 | N01 | H6 | H7 | 120.0° | 180.0° |
C17 | C16 | C15 | H2 | 65.4° | 180.0° |
C17 | C16 | C15 | H3 | 175.5° | 60.0° |
C16 | C17 | H4 | H5 | 118.1° | 120.0° |
C17 | C16 | H13 | H14 | 118.3° | 120.0° |
C16 | C17 | C18 | H15 | 133.5° | 180.0° |
C16 | C17 | C18 | H16 | 107.7° | 60.0° |
O04 | S02 | N01 | H6 | 59.5° | 66.5° |
O04 | S02 | N01 | H7 | 60.6° | 113.5° |
O03 | S02 | N01 | H6 | 63.5° | 66.4° |
O03 | S02 | N01 | H7 | 176.4° | 113.6° |
H1 | C13 | C12 | H9 | 134.4° | 65.1° |
H1 | C13 | C12 | H10 | 15.0° | 175.0° |
H1 | C13 | C14 | H11 | 161.5° | 180.0° |
H1 | C13 | C14 | H12 | 42.7° | 59.9° |
H1 | C13 | C18 | H15 | 56.9° | 60.0° |
H1 | C13 | C18 | H16 | 175.7° | 180.0° |
H2 | C15 | C14 | H11 | 12.4° | 60.0° |
H2 | C15 | C14 | H12 | 131.3° | 60.0° |
H2 | C15 | C16 | H13 | 55.1° | 60.0° |
H2 | C15 | C16 | H14 | 174.0° | 60.0° |
H3 | C15 | C14 | H11 | 106.6° | 180.0° |
H3 | C15 | C14 | H12 | 12.2° | 59.9° |
H3 | C15 | C16 | H13 | 63.9° | 179.9° |
H3 | C15 | C16 | H14 | 55.0° | 59.9° |
H4 | C17 | C16 | H13 | 77.5° | 60.0° |
H4 | C17 | C16 | H14 | 41.3° | 60.0° |
H4 | C17 | C18 | H15 | 12.9° | 60.0° |
H4 | C17 | C18 | H16 | 131.7° | 60.0° |
H5 | C17 | C16 | H13 | 41.3° | 179.9° |
H5 | C17 | C16 | H14 | 160.1° | 60.0° |
H5 | C17 | C18 | H15 | 105.9° | 60.0° |
H5 | C17 | C18 | H16 | 12.9° | 180.0° |