T7P
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O01 | C02 | doub | 1.21Å | 1.23Å | |
C02 | C03 | sing | 1.51Å | 1.51Å | |
C02 | N05 | sing | 1.35Å | 1.38Å | |
C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
C07 | C08 | sing | 1.38Å | 1.39Å | Aromatic |
C08 | C09 | doub | 1.39Å | 1.37Å | Aromatic |
C09 | F10 | sing | 1.35Å | 1.36Å | |
C09 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
N05 | C06 | sing | 1.40Å | 1.44Å | |
N05 | C13 | sing | 1.47Å | 1.46Å | |
C13 | C14 | sing | 1.50Å | 1.53Å | |
C14 | C15 | doub | 1.30Å | 1.33Å | |
C15 | S16 | sing | 1.78Å | 1.75Å | |
S16 | O17 | doub | 1.42Å | 1.44Å | |
S16 | O18 | doub | 1.42Å | 1.44Å | |
S16 | C19 | sing | 1.84Å | 1.78Å | |
C06 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C19 | sing | 1.55Å | 1.54Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.09Å | 1.10Å | |
C03 | H1 | sing | 1.09Å | 1.10Å | |
C03 | H032 | sing | 1.09Å | 1.10Å | |
C07 | H071 | sing | 1.08Å | 1.08Å | |
C08 | H081 | sing | 1.08Å | 1.08Å | |
C11 | H111 | sing | 1.08Å | 1.08Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C19 | H191 | sing | 1.09Å | 1.10Å | |
C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O01 | C02 | C03 | 120.5° | 120.1° |
O01 | C02 | N05 | 121.7° | 120.0° |
C03 | C02 | N05 | 117.8° | 120.0° |
C02 | C03 | H031 | 109.5° | 109.5° |
C02 | C03 | H1 | 109.5° | 109.5° |
C02 | C03 | H032 | 109.5° | 109.5° |
C02 | N05 | C06 | 120.6° | 120.0° |
C02 | N05 | C13 | 120.6° | 120.0° |
C06 | C07 | C08 | 119.9° | 119.9° |
C07 | C06 | N05 | 120.4° | 120.0° |
C07 | C06 | C12 | 119.8° | 119.9° |
C06 | C07 | H071 | 120.1° | 120.0° |
C07 | C08 | C09 | 118.6° | 120.0° |
C08 | C07 | H071 | 120.0° | 120.0° |
C07 | C08 | H081 | 120.7° | 120.0° |
C08 | C09 | F10 | 118.7° | 119.9° |
C08 | C09 | C11 | 123.0° | 120.1° |
C09 | C08 | H081 | 120.7° | 120.0° |
F10 | C09 | C11 | 118.3° | 120.0° |
C09 | C11 | C12 | 118.6° | 120.0° |
C09 | C11 | H111 | 120.7° | 120.0° |
C11 | C12 | C06 | 120.1° | 120.0° |
C12 | C11 | H111 | 120.7° | 120.0° |
C11 | C12 | H121 | 119.9° | 120.0° |
C06 | N05 | C13 | 118.7° | 120.0° |
N05 | C06 | C12 | 119.9° | 120.1° |
N05 | C13 | C14 | 112.2° | 109.4° |
N05 | C13 | C19 | 110.3° | 109.4° |
N05 | C13 | H131 | 109.5° | 109.3° |
C13 | C14 | C15 | 115.0° | 119.1° |
C14 | C13 | C19 | 107.4° | 109.8° |
C14 | C13 | H131 | 108.7° | 109.4° |
C13 | C14 | H141 | 122.5° | 120.5° |
C14 | C15 | S16 | 111.7° | 107.6° |
C14 | C15 | H151 | 124.2° | 126.2° |
C15 | C14 | H141 | 122.5° | 120.4° |
C15 | S16 | O17 | 110.5° | 105.6° |
C15 | S16 | O18 | 110.5° | 105.6° |
C15 | S16 | C19 | 94.8° | 96.9° |
S16 | C15 | H151 | 124.1° | 126.2° |
O17 | S16 | O18 | 117.2° | 122.0° |
O17 | S16 | C19 | 110.8° | 111.6° |
O18 | S16 | C19 | 110.8° | 111.6° |
S16 | C19 | C13 | 107.7° | 99.8° |
S16 | C19 | H191 | 109.9° | 111.3° |
S16 | C19 | H192 | 109.9° | 111.4° |
C06 | C12 | H121 | 120.0° | 120.0° |
C19 | C13 | H131 | 108.6° | 109.4° |
C13 | C19 | H191 | 109.9° | 111.3° |
C13 | C19 | H192 | 109.9° | 111.3° |
H031 | C03 | H1 | 109.5° | 109.4° |
H031 | C03 | H032 | 109.5° | 109.5° |
H1 | C03 | H032 | 109.5° | 109.4° |
H191 | C19 | H192 | 109.5° | 111.2° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O01 | C02 | C03 | N05 | 179.4° | 180.0° |
O01 | C02 | N05 | C06 | 155.8° | 175.4° |
O01 | C02 | N05 | C13 | 21.6° | 4.7° |
O01 | C02 | C03 | H031 | 0.0° | 85.3° |
O01 | C02 | C03 | H1 | 120.0° | 34.7° |
O01 | C02 | C03 | H032 | 120.0° | 154.6° |
C03 | C02 | N05 | C06 | 23.6° | 4.6° |
C03 | C02 | N05 | C13 | 159.0° | 175.3° |
C02 | C03 | H031 | H1 | 120.0° | 120.0° |
C02 | C03 | H031 | H032 | 120.0° | 120.1° |
C02 | C03 | H1 | H032 | 120.0° | 120.0° |
C02 | N05 | C06 | C07 | 88.6° | 114.0° |
C02 | N05 | C06 | C13 | 177.5° | 179.9° |
C02 | N05 | C13 | C14 | 158.5° | 56.2° |
C02 | N05 | C06 | C12 | 92.4° | 66.3° |
C02 | N05 | C13 | C19 | 81.7° | 64.1° |
C02 | N05 | C13 | H131 | 37.8° | 176.1° |
N05 | C02 | C03 | H031 | 179.4° | 94.8° |
N05 | C02 | C03 | H1 | 60.6° | 145.3° |
N05 | C02 | C03 | H032 | 59.4° | 25.3° |
C06 | C07 | C08 | H071 | 180.0° | 180.0° |
C06 | C07 | C08 | C09 | 0.0° | 0.0° |
C07 | C06 | C12 | C11 | 0.6° | 0.0° |
C07 | C06 | N05 | C12 | 179.0° | 179.7° |
C07 | C06 | N05 | C13 | 94.0° | 66.0° |
C06 | C07 | C08 | H081 | 180.0° | 180.0° |
C07 | C06 | C12 | H121 | 179.5° | 180.0° |
C07 | C08 | C09 | H081 | 180.0° | 180.0° |
C07 | C08 | C09 | F10 | 179.5° | 180.0° |
C07 | C08 | C09 | C11 | 0.1° | 0.0° |
C08 | C07 | C06 | N05 | 179.4° | 179.7° |
C08 | C07 | C06 | C12 | 0.3° | 0.0° |
C08 | C09 | F10 | C11 | 179.6° | 180.0° |
C08 | C09 | C11 | C12 | 0.2° | 0.0° |
C09 | C08 | C07 | H071 | 180.0° | 180.0° |
C08 | C09 | C11 | H111 | 179.8° | 179.9° |
F10 | C09 | C11 | C12 | 179.8° | 180.0° |
F10 | C09 | C08 | H081 | 0.5° | 0.0° |
F10 | C09 | C11 | H111 | 0.3° | 0.1° |
C09 | C11 | C12 | H111 | 180.0° | 179.9° |
C09 | C11 | C12 | C06 | 0.5° | 0.0° |
C11 | C09 | C08 | H081 | 179.9° | 180.0° |
C09 | C11 | C12 | H121 | 179.5° | 180.0° |
C11 | C12 | C06 | N05 | 179.6° | 179.7° |
C11 | C12 | C06 | H121 | 180.0° | 180.0° |
C06 | N05 | C13 | C14 | 24.0° | 123.7° |
C06 | N05 | C13 | C19 | 95.8° | 116.0° |
C06 | N05 | C13 | H131 | 144.8° | 3.8° |
N05 | C06 | C07 | H071 | 0.6° | 0.3° |
N05 | C06 | C12 | H121 | 0.4° | 0.3° |
N05 | C13 | C14 | C19 | 121.5° | 120.1° |
N05 | C13 | C14 | H131 | 121.3° | 119.8° |
N05 | C13 | C14 | C15 | 138.8° | 138.7° |
N05 | C13 | C19 | S16 | 129.3° | 145.2° |
C13 | N05 | C06 | C12 | 85.1° | 113.7° |
N05 | C13 | C19 | H131 | 120.0° | 119.8° |
N05 | C13 | C14 | H141 | 41.2° | 41.3° |
N05 | C13 | C19 | H191 | 9.6° | 97.2° |
N05 | C13 | C19 | H192 | 111.0° | 27.5° |
C13 | C14 | C15 | H141 | 180.0° | 180.0° |
C13 | C14 | C15 | S16 | 20.0° | 0.3° |
C14 | C13 | C19 | S16 | 6.6° | 25.1° |
C14 | C13 | C19 | H131 | 117.4° | 120.1° |
C13 | C14 | C15 | H151 | 160.0° | 179.7° |
C14 | C13 | C19 | H191 | 113.1° | 142.7° |
C14 | C13 | C19 | H192 | 126.4° | 92.6° |
C14 | C15 | S16 | H151 | 180.0° | 180.0° |
C14 | C15 | S16 | O17 | 127.6° | 100.4° |
C14 | C15 | S16 | O18 | 101.0° | 129.1° |
C14 | C15 | S16 | C19 | 13.3° | 14.4° |
C15 | C14 | C13 | C19 | 17.4° | 18.6° |
C15 | C14 | C13 | H131 | 99.9° | 101.5° |
C15 | S16 | O17 | O18 | 127.8° | 120.2° |
C15 | S16 | O17 | C19 | 103.8° | 104.2° |
C15 | S16 | O18 | C19 | 103.8° | 104.2° |
C15 | S16 | C19 | C13 | 2.9° | 22.5° |
S16 | C15 | C14 | H141 | 160.0° | 179.7° |
C15 | S16 | C19 | H191 | 122.6° | 140.2° |
C15 | S16 | C19 | H192 | 116.9° | 95.1° |
O17 | S16 | O18 | C19 | 128.5° | 135.6° |
O17 | S16 | C19 | C13 | 116.9° | 87.3° |
O17 | S16 | C15 | H151 | 52.4° | 79.5° |
O17 | S16 | C19 | H191 | 123.3° | 30.3° |
O17 | S16 | C19 | H192 | 2.8° | 155.0° |
O18 | S16 | C19 | C13 | 111.2° | 132.4° |
O18 | S16 | C15 | H151 | 79.0° | 50.9° |
O18 | S16 | C19 | H191 | 8.5° | 110.0° |
O18 | S16 | C19 | H192 | 129.1° | 14.7° |
S16 | C19 | C13 | H191 | 119.7° | 117.7° |
S16 | C19 | C13 | H192 | 119.8° | 117.7° |
S16 | C19 | C13 | H131 | 110.7° | 95.1° |
C19 | S16 | C15 | H151 | 166.7° | 165.7° |
S16 | C19 | H191 | H192 | 120.8° | 124.8° |
C12 | C06 | C07 | H071 | 179.7° | 180.0° |
C06 | C12 | C11 | H111 | 179.5° | 179.9° |
C19 | C13 | C14 | H141 | 162.7° | 161.4° |
C13 | C19 | H191 | H192 | 120.8° | 124.7° |
H131 | C13 | C14 | H141 | 80.1° | 78.5° |
H131 | C13 | C19 | H191 | 129.6° | 22.6° |
H131 | C13 | C19 | H192 | 9.0° | 147.2° |
H151 | C15 | C14 | H141 | 20.0° | 0.4° |
H031 | C03 | H1 | H032 | 120.0° | 120.0° |
H071 | C07 | C08 | H081 | 0.0° | 0.0° |
H111 | C11 | C12 | H121 | 0.5° | 0.1° |