H33
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N1 | C2 | sing | 1.42Å | 1.41Å | |
| C2 | C3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | doub | 1.37Å | 1.40Å | |
| C4 | N5 | sing | 1.39Å | 1.41Å | |
| N1 | C6 | sing | 1.44Å | 1.43Å | |
| N5 | C6 | sing | 1.42Å | 1.42Å | |
| C3 | N7 | sing | 1.37Å | 1.35Å | |
| N7 | C8 | sing | 1.37Å | 1.35Å | |
| C4 | N9 | sing | 1.37Å | 1.34Å | |
| C8 | N9 | doub | 1.32Å | 1.32Å | |
| N5 | C11 | sing | 1.46Å | 1.49Å | |
| N1 | C15 | sing | 1.46Å | 1.49Å | |
| C6 | O19 | doub | 1.24Å | 1.23Å | |
| C2 | O20 | doub | 1.23Å | 1.24Å | |
| C8 | CL | sing | 1.69Å | 1.53Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 1.01Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H113 | C11 | N5 | 109.5° | 110.2° |
| H113 | C11 | H111 | 109.5° | 108.8° |
| H113 | C11 | H112 | 109.5° | 108.7° |
| N1 | C2 | C3 | 119.5° | 111.5° |
| C2 | N1 | C6 | 119.9° | 126.7° |
| C2 | N1 | C15 | 118.6° | 117.5° |
| N1 | C2 | O20 | 117.1° | 125.2° |
| C2 | C3 | C4 | 120.7° | 124.6° |
| C2 | C3 | N7 | 133.2° | 130.3° |
| C3 | C2 | O20 | 123.4° | 123.3° |
| C3 | C4 | N5 | 120.6° | 121.9° |
| C4 | C3 | N7 | 106.1° | 105.1° |
| C3 | C4 | N9 | 107.8° | 111.8° |
| C4 | N5 | C6 | 119.3° | 119.5° |
| N5 | C4 | N9 | 131.6° | 126.4° |
| C4 | N5 | C11 | 120.9° | 120.2° |
| N1 | C6 | N5 | 119.9° | 115.8° |
| C6 | N1 | C15 | 121.5° | 115.8° |
| N1 | C6 | O19 | 119.7° | 121.8° |
| C6 | N5 | C11 | 119.8° | 120.2° |
| N5 | C6 | O19 | 120.4° | 122.4° |
| C3 | N7 | C8 | 108.1° | 107.0° |
| C3 | N7 | H7 | 125.9° | 126.8° |
| N7 | C8 | N9 | 109.8° | 112.0° |
| N7 | C8 | CL | 127.1° | 119.7° |
| C8 | N7 | H7 | 125.9° | 126.2° |
| C4 | N9 | C8 | 108.1° | 104.2° |
| N9 | C8 | CL | 123.0° | 128.2° |
| N5 | C11 | H111 | 109.5° | 110.1° |
| N5 | C11 | H112 | 109.5° | 110.3° |
| N1 | C15 | H151 | 109.5° | 110.0° |
| N1 | C15 | H152 | 109.5° | 110.2° |
| N1 | C15 | H153 | 109.4° | 110.3° |
| H151 | C15 | H152 | 109.5° | 108.7° |
| H151 | C15 | H153 | 109.4° | 108.8° |
| H152 | C15 | H153 | 109.5° | 108.8° |
| H111 | C11 | H112 | 109.4° | 108.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H113 | C11 | N5 | C4 | 6.5° | 95.5° |
| H113 | C11 | N5 | C6 | 174.4° | 84.5° |
| H113 | C11 | N5 | H111 | 120.0° | 120.0° |
| H113 | C11 | N5 | H112 | 120.0° | 120.0° |
| H113 | C11 | H111 | H112 | 120.0° | 118.2° |
| N1 | C2 | C3 | O20 | 179.7° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C15 | 179.7° | 180.0° |
| C2 | N1 | C6 | N5 | 0.3° | 0.1° |
| N1 | C2 | C3 | N7 | 179.6° | 179.9° |
| C2 | N1 | C6 | O19 | 179.7° | 179.9° |
| C2 | N1 | C15 | H151 | 175.1° | 159.6° |
| C2 | N1 | C15 | H152 | 64.8° | 80.4° |
| C2 | N1 | C15 | H153 | 55.1° | 39.6° |
| C2 | C3 | C4 | N7 | 179.7° | 179.9° |
| C2 | C3 | C4 | N5 | 1.1° | 0.1° |
| C3 | C2 | N1 | C6 | 0.7° | 0.0° |
| C2 | C3 | N7 | C8 | 179.9° | 180.0° |
| C2 | C3 | C4 | N9 | 179.5° | 180.0° |
| C3 | C2 | N1 | C15 | 179.6° | 180.0° |
| C2 | C3 | N7 | H7 | 0.1° | 0.1° |
| C3 | C4 | N5 | N9 | 178.0° | 180.0° |
| C3 | C4 | N5 | C6 | 1.5° | 0.0° |
| C4 | C3 | N7 | C8 | 0.5° | 0.1° |
| C3 | C4 | N9 | C8 | 0.8° | 0.0° |
| C3 | C4 | N5 | C11 | 179.4° | 179.9° |
| C4 | C3 | C2 | O20 | 179.7° | 180.0° |
| C4 | C3 | N7 | H7 | 179.5° | 179.9° |
| C4 | N5 | C6 | N1 | 0.8° | 0.0° |
| C4 | N5 | C6 | C11 | 179.1° | 180.0° |
| N5 | C4 | C3 | N7 | 178.6° | 180.0° |
| N5 | C4 | N9 | C8 | 179.0° | 180.0° |
| C4 | N5 | C6 | O19 | 179.2° | 179.9° |
| C4 | N5 | C11 | H111 | 113.6° | 144.4° |
| C4 | N5 | C11 | H112 | 126.5° | 24.4° |
| N1 | C6 | N5 | O19 | 180.0° | 180.0° |
| N1 | C6 | N5 | C11 | 180.0° | 180.0° |
| C6 | N1 | C2 | O20 | 179.6° | 180.0° |
| C6 | N1 | C15 | H151 | 4.6° | 20.3° |
| C6 | N1 | C15 | H152 | 115.5° | 99.6° |
| C6 | N1 | C15 | H153 | 124.5° | 140.3° |
| C6 | N5 | C4 | N9 | 179.5° | 180.0° |
| N5 | C6 | N1 | C15 | 179.9° | 180.0° |
| C6 | N5 | C11 | H111 | 65.6° | 35.5° |
| C6 | N5 | C11 | H112 | 54.4° | 155.5° |
| C3 | N7 | C8 | H7 | 180.0° | 179.9° |
| N7 | C3 | C4 | N9 | 0.2° | 0.0° |
| C3 | N7 | C8 | N9 | 1.0° | 0.1° |
| N7 | C3 | C2 | O20 | 0.7° | 0.1° |
| C3 | N7 | C8 | CL | 179.2° | 180.0° |
| N7 | C8 | N9 | C4 | 1.1° | 0.0° |
| N7 | C8 | N9 | CL | 179.8° | 179.9° |
| N9 | C4 | N5 | C11 | 1.4° | 0.0° |
| C4 | N9 | C8 | CL | 179.1° | 180.0° |
| N9 | C8 | N7 | H7 | 179.0° | 180.0° |
| C11 | N5 | C6 | O19 | 0.0° | 0.0° |
| N5 | C11 | H111 | H112 | 120.0° | 120.9° |
| C15 | N1 | C6 | O19 | 0.1° | 0.1° |
| C15 | N1 | C2 | O20 | 0.1° | 0.0° |
| N1 | C15 | H151 | H152 | 120.0° | 120.8° |
| N1 | C15 | H151 | H153 | 120.0° | 120.9° |
| N1 | C15 | H152 | H153 | 120.0° | 121.0° |
| CL | C8 | N7 | H7 | 0.8° | 0.1° |
| H151 | C15 | H152 | H153 | 120.0° | 118.3° |
