12I
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N1 | C2 | sing | 1.31Å | 1.34Å | Aromatic |
N1 | C3 | doub | 1.34Å | 1.35Å | Aromatic |
C2 | N9 | doub | 1.32Å | 1.35Å | Aromatic |
C3 | C4 | sing | 1.42Å | 1.49Å | Aromatic |
C3 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
N3 | C8 | sing | 1.38Å | 1.43Å | |
N3 | C9 | sing | 1.47Å | 1.47Å | |
N3 | C12 | sing | 1.47Å | 1.46Å | |
C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
C4 | C8 | doub | 1.42Å | 1.51Å | Aromatic |
N4 | C10 | sing | 1.47Å | 1.46Å | |
N4 | C11 | sing | 1.47Å | 1.45Å | |
N4 | C13 | sing | 1.47Å | 1.46Å | |
C5 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
C7 | C17 | doub | 1.36Å | 1.39Å | Aromatic |
C8 | N9 | sing | 1.33Å | 1.36Å | Aromatic |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C11 | C12 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.09Å | 1.10Å | |
C12 | H122 | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C10 | H101 | sing | 1.09Å | 1.10Å | |
C10 | H102 | sing | 1.09Å | 1.10Å | |
C11 | H111 | sing | 1.09Å | 1.10Å | |
C11 | H112 | sing | 1.09Å | 1.10Å | |
C13 | H131 | sing | 1.09Å | 1.10Å | |
C13 | H132 | sing | 1.09Å | 1.10Å | |
C13 | H133 | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | N1 | C3 | 121.3° | 120.5° |
N1 | C2 | N9 | 122.0° | 122.9° |
N1 | C2 | H2 | 119.0° | 118.6° |
N1 | C3 | C4 | 120.1° | 118.7° |
N1 | C3 | C17 | 119.4° | 122.0° |
C2 | N9 | C8 | 124.8° | 121.5° |
N9 | C2 | H2 | 119.0° | 118.5° |
C4 | C3 | C17 | 120.6° | 119.3° |
C3 | C4 | C5 | 116.6° | 119.7° |
C3 | C4 | C8 | 116.1° | 118.2° |
C3 | C17 | C7 | 120.3° | 119.6° |
C3 | C17 | H17 | 119.9° | 120.2° |
C8 | N3 | C9 | 118.8° | 111.0° |
C8 | N3 | C12 | 123.4° | 111.0° |
N3 | C8 | C4 | 128.1° | 120.9° |
N3 | C8 | N9 | 116.1° | 120.9° |
C9 | N3 | C12 | 117.8° | 110.9° |
N3 | C9 | C10 | 107.1° | 109.4° |
N3 | C9 | H91C | 110.0° | 109.5° |
N3 | C9 | H92C | 110.1° | 109.5° |
N3 | C12 | C11 | 109.5° | 109.4° |
N3 | C12 | H121 | 109.5° | 109.5° |
N3 | C12 | H122 | 109.4° | 109.5° |
C5 | C4 | C8 | 127.3° | 122.1° |
C4 | C5 | C6 | 120.7° | 119.5° |
C4 | C5 | H5 | 119.6° | 120.3° |
C4 | C8 | N9 | 115.7° | 118.2° |
C10 | N4 | C11 | 120.6° | 110.9° |
C10 | N4 | C13 | 119.7° | 110.9° |
N4 | C10 | C9 | 107.4° | 109.3° |
N4 | C10 | H101 | 110.0° | 109.6° |
N4 | C10 | H102 | 110.0° | 109.5° |
C11 | N4 | C13 | 119.7° | 111.0° |
N4 | C11 | C12 | 107.0° | 109.3° |
N4 | C11 | H111 | 110.1° | 109.5° |
N4 | C11 | H112 | 110.1° | 109.5° |
N4 | C13 | H131 | 109.5° | 109.5° |
N4 | C13 | H132 | 109.5° | 109.4° |
N4 | C13 | H133 | 109.5° | 109.5° |
C5 | C6 | C7 | 122.1° | 120.9° |
C6 | C5 | H5 | 119.7° | 120.2° |
C5 | C6 | H6 | 118.9° | 119.6° |
C6 | C7 | C17 | 119.7° | 121.0° |
C7 | C6 | H6 | 119.0° | 119.5° |
C6 | C7 | H7 | 120.2° | 119.5° |
C7 | C17 | H17 | 119.8° | 120.2° |
C17 | C7 | H7 | 120.2° | 119.5° |
C10 | C9 | H91C | 110.1° | 109.5° |
C10 | C9 | H92C | 110.1° | 109.5° |
C9 | C10 | H101 | 110.0° | 109.4° |
C9 | C10 | H102 | 110.0° | 109.5° |
C11 | C12 | H121 | 109.5° | 109.5° |
C11 | C12 | H122 | 109.5° | 109.5° |
C12 | C11 | H111 | 110.1° | 109.5° |
C12 | C11 | H112 | 110.1° | 109.5° |
H91C | C9 | H92C | 109.5° | 109.5° |
H121 | C12 | H122 | 109.4° | 109.4° |
H101 | C10 | H102 | 109.5° | 109.5° |
H111 | C11 | H112 | 109.4° | 109.5° |
H131 | C13 | H132 | 109.4° | 109.4° |
H131 | C13 | H133 | 109.5° | 109.5° |
H132 | C13 | H133 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N1 | C2 | N9 | H2 | 180.0° | 180.0° |
C2 | N1 | C3 | C4 | 0.3° | 0.0° |
C2 | N1 | C3 | C17 | 179.7° | 180.0° |
N1 | C2 | N9 | C8 | 0.1° | 0.0° |
C3 | N1 | C2 | N9 | 0.4° | 0.0° |
N1 | C3 | C4 | C17 | 179.9° | 180.0° |
N1 | C3 | C4 | C5 | 179.7° | 180.0° |
N1 | C3 | C4 | C8 | 0.2° | 0.0° |
N1 | C3 | C17 | C7 | 179.8° | 180.0° |
C3 | N1 | C2 | H2 | 179.6° | 180.0° |
N1 | C3 | C17 | H17 | 0.2° | 0.0° |
C2 | N9 | C8 | N3 | 179.4° | 180.0° |
C2 | N9 | C8 | C4 | 0.5° | 0.0° |
C3 | C4 | C8 | N3 | 179.2° | 180.0° |
C3 | C4 | C5 | C8 | 179.5° | 180.0° |
C3 | C4 | C5 | C6 | 0.3° | 0.0° |
C4 | C3 | C17 | C7 | 0.2° | 0.0° |
C3 | C4 | C8 | N9 | 0.6° | 0.0° |
C4 | C3 | C17 | H17 | 179.8° | 180.0° |
C3 | C4 | C5 | H5 | 179.7° | 179.9° |
C17 | C3 | C4 | C5 | 0.3° | 0.0° |
C17 | C3 | C4 | C8 | 179.9° | 180.0° |
C3 | C17 | C7 | C6 | 0.0° | 0.0° |
C3 | C17 | C7 | H17 | 180.0° | 180.0° |
C3 | C17 | C7 | H7 | 179.9° | 180.0° |
C8 | N3 | C9 | C12 | 178.6° | 123.9° |
N3 | C8 | C4 | C5 | 1.3° | 0.0° |
N3 | C8 | C4 | N9 | 178.7° | 180.0° |
C8 | N3 | C9 | C10 | 128.7° | 176.8° |
C8 | N3 | C12 | C11 | 174.7° | 176.8° |
C8 | N3 | C9 | H91C | 111.7° | 63.3° |
C8 | N3 | C9 | H92C | 9.0° | 56.8° |
C8 | N3 | C12 | H121 | 65.3° | 56.8° |
C8 | N3 | C12 | H122 | 54.6° | 63.2° |
C9 | N3 | C8 | C4 | 179.5° | 143.4° |
N3 | C9 | C10 | N4 | 56.8° | 58.4° |
C9 | N3 | C8 | N9 | 1.9° | 36.6° |
N3 | C9 | C10 | H91C | 119.6° | 119.9° |
N3 | C9 | C10 | H92C | 119.6° | 120.0° |
C9 | N3 | C12 | C11 | 3.9° | 59.3° |
N3 | C9 | H91C | H92C | 121.1° | 120.1° |
C9 | N3 | C12 | H121 | 116.1° | 179.3° |
C9 | N3 | C12 | H122 | 123.9° | 60.7° |
N3 | C9 | C10 | H101 | 62.9° | 61.6° |
N3 | C9 | C10 | H102 | 176.5° | 178.3° |
C12 | N3 | C8 | C4 | 2.0° | 92.7° |
N3 | C12 | C11 | N4 | 53.0° | 58.4° |
C12 | N3 | C8 | N9 | 176.7° | 87.3° |
C12 | N3 | C9 | C10 | 52.7° | 59.3° |
N3 | C12 | C11 | H121 | 120.0° | 120.0° |
N3 | C12 | C11 | H122 | 120.0° | 120.0° |
C12 | N3 | C9 | H91C | 66.9° | 60.6° |
C12 | N3 | C9 | H92C | 172.3° | 179.3° |
N3 | C12 | H121 | H122 | 119.9° | 120.1° |
N3 | C12 | C11 | H111 | 66.6° | 178.4° |
N3 | C12 | C11 | H112 | 172.7° | 61.6° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.1° | 0.0° |
C5 | C4 | C8 | N9 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C8 | C4 | C5 | C6 | 179.8° | 180.0° |
C8 | C4 | C5 | H5 | 0.3° | 0.0° |
C10 | N4 | C11 | C13 | 179.6° | 123.8° |
N4 | C10 | C9 | H101 | 119.7° | 120.0° |
N4 | C10 | C9 | H102 | 119.7° | 119.9° |
C10 | N4 | C11 | C12 | 48.9° | 59.4° |
N4 | C10 | C9 | H91C | 62.8° | 61.5° |
N4 | C10 | C9 | H92C | 176.4° | 178.4° |
N4 | C10 | H101 | H102 | 121.0° | 120.1° |
C10 | N4 | C11 | H111 | 70.7° | 179.3° |
C10 | N4 | C11 | H112 | 168.6° | 60.6° |
C10 | N4 | C13 | H131 | 180.0° | 60.0° |
C10 | N4 | C13 | H132 | 60.0° | 180.0° |
C10 | N4 | C13 | H133 | 60.0° | 60.0° |
C11 | N4 | C10 | C9 | 7.0° | 59.4° |
N4 | C11 | C12 | H111 | 119.6° | 120.0° |
N4 | C11 | C12 | H112 | 119.6° | 120.0° |
N4 | C11 | C12 | H121 | 67.0° | 178.4° |
N4 | C11 | C12 | H122 | 173.0° | 61.6° |
C11 | N4 | C10 | H101 | 112.7° | 60.6° |
C11 | N4 | C10 | H102 | 126.6° | 179.3° |
N4 | C11 | H111 | H112 | 121.1° | 120.1° |
C11 | N4 | C13 | H131 | 0.4° | 63.7° |
C11 | N4 | C13 | H132 | 120.3° | 56.2° |
C11 | N4 | C13 | H133 | 119.6° | 176.2° |
C13 | N4 | C10 | C9 | 173.4° | 176.8° |
C13 | N4 | C11 | C12 | 130.7° | 176.8° |
C13 | N4 | C10 | H101 | 66.9° | 63.2° |
C13 | N4 | C10 | H102 | 53.7° | 56.9° |
C13 | N4 | C11 | H111 | 109.7° | 56.9° |
C13 | N4 | C11 | H112 | 11.1° | 63.2° |
N4 | C13 | H131 | H132 | 120.0° | 119.9° |
N4 | C13 | H131 | H133 | 120.0° | 120.0° |
N4 | C13 | H132 | H133 | 120.0° | 120.0° |
C5 | C6 | C7 | H6 | 180.0° | 180.0° |
C5 | C6 | C7 | C17 | 0.0° | 0.0° |
C5 | C6 | C7 | H7 | 180.0° | 180.0° |
C6 | C7 | C17 | H7 | 180.0° | 180.0° |
C6 | C7 | C17 | H17 | 179.9° | 180.0° |
C7 | C6 | C5 | H5 | 179.9° | 180.0° |
C17 | C7 | C6 | H6 | 180.0° | 180.0° |
C8 | N9 | C2 | H2 | 179.9° | 180.0° |
C10 | C9 | H91C | H92C | 121.1° | 120.0° |
C9 | C10 | H101 | H102 | 120.9° | 120.0° |
C11 | C12 | H121 | H122 | 120.0° | 120.0° |
C12 | C11 | H111 | H112 | 121.1° | 120.0° |
H17 | C17 | C7 | H7 | 0.1° | 0.0° |
H91C | C9 | C10 | H101 | 177.5° | 178.4° |
H91C | C9 | C10 | H102 | 56.9° | 58.4° |
H92C | C9 | C10 | H101 | 56.7° | 58.4° |
H92C | C9 | C10 | H102 | 63.9° | 61.7° |
H121 | C12 | C11 | H111 | 173.4° | 61.6° |
H121 | C12 | C11 | H112 | 52.7° | 58.5° |
H122 | C12 | C11 | H111 | 53.4° | 58.4° |
H122 | C12 | C11 | H112 | 67.3° | 178.4° |
H5 | C5 | C6 | H6 | 0.1° | 0.1° |
H131 | C13 | H132 | H133 | 120.0° | 120.0° |
H6 | C6 | C7 | H7 | 0.0° | 0.0° |