PTW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C16 | sing | 1.47Å | 1.48Å | |
| N1 | C17 | sing | 1.46Å | 1.49Å | |
| N1 | C19 | sing | 1.46Å | 1.48Å | |
| P1 | C16 | sing | 1.83Å | 1.84Å | |
| P1 | C18 | sing | 1.83Å | 1.84Å | |
| P1 | C20 | sing | 1.83Å | 1.84Å | |
| N2 | C19 | sing | 1.46Å | 1.49Å | |
| N2 | C20 | sing | 1.47Å | 1.48Å | |
| N2 | C21 | sing | 1.46Å | 1.49Å | |
| N3 | C17 | sing | 1.46Å | 1.49Å | |
| N3 | C18 | sing | 1.47Å | 1.48Å | |
| N3 | C21 | sing | 1.47Å | 1.49Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N1 | C17 | 111.5° | 111.8° |
| C16 | N1 | C19 | 110.4° | 111.7° |
| N1 | C16 | P1 | 104.6° | 108.0° |
| N1 | C16 | H16 | 111.1° | 109.7° |
| N1 | C16 | H16A | 111.1° | 109.8° |
| C17 | N1 | C19 | 110.8° | 112.0° |
| N1 | C17 | N3 | 113.7° | 111.0° |
| N1 | C17 | H17 | 108.1° | 109.2° |
| N1 | C17 | H17A | 108.1° | 109.2° |
| N1 | C19 | N2 | 113.9° | 111.0° |
| N1 | C19 | H19 | 108.1° | 109.1° |
| N1 | C19 | H19A | 108.0° | 109.1° |
| C16 | P1 | C18 | 105.1° | 100.7° |
| C16 | P1 | C20 | 104.5° | 100.7° |
| P1 | C16 | H16 | 111.2° | 109.7° |
| P1 | C16 | H16A | 111.1° | 109.8° |
| C18 | P1 | C20 | 103.9° | 100.9° |
| P1 | C18 | N3 | 104.7° | 108.1° |
| P1 | C18 | H18 | 111.1° | 109.7° |
| P1 | C18 | H18A | 111.1° | 109.7° |
| P1 | C20 | N2 | 104.2° | 108.1° |
| P1 | C20 | H20 | 111.3° | 109.7° |
| P1 | C20 | H20A | 111.3° | 109.7° |
| C19 | N2 | C20 | 111.5° | 111.6° |
| C19 | N2 | C21 | 111.1° | 112.0° |
| N2 | C19 | H19 | 108.0° | 109.2° |
| N2 | C19 | H19A | 108.0° | 109.2° |
| C20 | N2 | C21 | 111.2° | 111.9° |
| N2 | C20 | H20 | 111.3° | 109.7° |
| N2 | C20 | H20A | 111.3° | 109.8° |
| N2 | C21 | N3 | 113.1° | 110.9° |
| N2 | C21 | H21 | 108.3° | 109.2° |
| N2 | C21 | H21A | 108.3° | 109.2° |
| C17 | N3 | C18 | 111.2° | 111.6° |
| C17 | N3 | C21 | 111.8° | 111.9° |
| N3 | C17 | H17 | 108.1° | 109.1° |
| N3 | C17 | H17A | 108.1° | 109.1° |
| C18 | N3 | C21 | 110.3° | 111.9° |
| N3 | C18 | H18 | 111.1° | 109.7° |
| N3 | C18 | H18A | 111.1° | 109.7° |
| N3 | C21 | H21 | 108.2° | 109.2° |
| N3 | C21 | H21A | 108.3° | 109.1° |
| H16 | C16 | H16A | 107.8° | 109.8° |
| H17 | C17 | H17A | 110.8° | 109.1° |
| H18 | C18 | H18A | 107.8° | 109.8° |
| H19 | C19 | H19A | 110.9° | 109.1° |
| H20 | C20 | H20A | 107.6° | 109.8° |
| H21 | C21 | H21A | 110.6° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | N1 | C17 | C19 | 123.5° | 126.2° |
| N1 | C16 | P1 | H16 | 120.0° | 119.6° |
| N1 | C16 | P1 | H16A | 120.0° | 119.6° |
| N1 | C16 | P1 | C18 | 53.5° | 51.7° |
| N1 | C16 | P1 | C20 | 55.7° | 51.7° |
| C16 | N1 | C19 | N2 | 71.9° | 71.5° |
| C16 | N1 | C17 | N3 | 72.0° | 71.5° |
| N1 | C16 | H16 | H16A | 122.0° | 120.8° |
| C16 | N1 | C17 | H17 | 168.0° | 168.1° |
| C16 | N1 | C17 | H17A | 48.0° | 48.9° |
| C16 | N1 | C19 | H19 | 48.1° | 48.9° |
| C16 | N1 | C19 | H19A | 168.1° | 168.1° |
| C17 | N1 | C16 | P1 | 61.2° | 63.2° |
| C17 | N1 | C19 | N2 | 52.2° | 54.7° |
| N1 | C17 | N3 | H17 | 120.0° | 120.5° |
| N1 | C17 | N3 | H17A | 120.0° | 120.4° |
| N1 | C17 | N3 | C18 | 72.1° | 71.5° |
| N1 | C17 | N3 | C21 | 51.7° | 54.8° |
| C17 | N1 | C16 | H16 | 58.8° | 56.4° |
| C17 | N1 | C16 | H16A | 178.8° | 177.2° |
| N1 | C17 | H17 | H17A | 118.3° | 119.3° |
| C17 | N1 | C19 | H19 | 172.2° | 175.1° |
| C17 | N1 | C19 | H19A | 67.8° | 65.7° |
| C19 | N1 | C16 | P1 | 62.5° | 63.2° |
| N1 | C19 | N2 | H19 | 120.0° | 120.4° |
| N1 | C19 | N2 | H19A | 120.0° | 120.3° |
| N1 | C19 | N2 | C20 | 71.9° | 71.6° |
| N1 | C19 | N2 | C21 | 52.6° | 54.8° |
| C19 | N1 | C17 | N3 | 51.5° | 54.7° |
| C19 | N1 | C16 | H16 | 177.5° | 177.2° |
| C19 | N1 | C16 | H16A | 57.5° | 56.5° |
| C19 | N1 | C17 | H17 | 68.5° | 65.7° |
| C19 | N1 | C17 | H17A | 171.5° | 175.1° |
| N1 | C19 | H19 | H19A | 118.2° | 119.2° |
| C16 | P1 | C18 | C20 | 109.5° | 103.2° |
| C16 | P1 | C20 | N2 | 54.8° | 51.8° |
| C16 | P1 | C18 | N3 | 53.8° | 51.8° |
| P1 | C16 | H16 | H16A | 122.0° | 120.7° |
| C16 | P1 | C18 | H18 | 66.2° | 67.9° |
| C16 | P1 | C18 | H18A | 173.8° | 171.4° |
| C16 | P1 | C20 | H20 | 174.8° | 171.4° |
| C16 | P1 | C20 | H20A | 65.2° | 67.9° |
| C18 | P1 | C20 | N2 | 55.1° | 51.4° |
| P1 | C18 | N3 | C17 | 61.6° | 63.2° |
| P1 | C18 | N3 | H18 | 120.0° | 119.6° |
| P1 | C18 | N3 | H18A | 120.0° | 119.6° |
| P1 | C18 | N3 | C21 | 63.1° | 63.0° |
| C18 | P1 | C16 | H16 | 66.6° | 67.9° |
| C18 | P1 | C16 | H16A | 173.5° | 171.3° |
| P1 | C18 | H18 | H18A | 121.9° | 120.7° |
| C18 | P1 | C20 | H20 | 64.9° | 68.2° |
| C18 | P1 | C20 | H20A | 175.2° | 171.1° |
| P1 | C20 | N2 | C19 | 61.7° | 63.3° |
| P1 | C20 | N2 | H20 | 120.0° | 119.6° |
| P1 | C20 | N2 | H20A | 120.0° | 119.7° |
| P1 | C20 | N2 | C21 | 62.8° | 63.0° |
| C20 | P1 | C18 | N3 | 55.8° | 51.4° |
| C20 | P1 | C16 | H16 | 175.7° | 171.3° |
| C20 | P1 | C16 | H16A | 64.3° | 67.9° |
| C20 | P1 | C18 | H18 | 175.8° | 171.1° |
| C20 | P1 | C18 | H18A | 64.2° | 68.2° |
| P1 | C20 | H20 | H20A | 122.1° | 120.7° |
| C19 | N2 | C20 | C21 | 124.6° | 126.4° |
| C19 | N2 | C21 | N3 | 51.9° | 54.8° |
| N2 | C19 | H19 | H19A | 118.2° | 119.3° |
| C19 | N2 | C20 | H20 | 178.3° | 177.0° |
| C19 | N2 | C20 | H20A | 58.3° | 56.3° |
| C19 | N2 | C21 | H21 | 171.9° | 175.2° |
| C19 | N2 | C21 | H21A | 68.1° | 65.5° |
| C20 | N2 | C21 | N3 | 72.8° | 71.3° |
| C20 | N2 | C19 | H19 | 48.1° | 48.8° |
| C20 | N2 | C19 | H19A | 168.1° | 168.1° |
| N2 | C20 | H20 | H20A | 122.2° | 120.7° |
| C20 | N2 | C21 | H21 | 47.1° | 49.0° |
| C20 | N2 | C21 | H21A | 167.1° | 168.3° |
| N2 | C21 | N3 | C17 | 51.7° | 54.8° |
| N2 | C21 | N3 | C18 | 72.6° | 71.3° |
| N2 | C21 | N3 | H21 | 120.0° | 120.4° |
| N2 | C21 | N3 | H21A | 120.0° | 120.4° |
| C21 | N2 | C19 | H19 | 172.7° | 175.1° |
| C21 | N2 | C19 | H19A | 67.3° | 65.6° |
| C21 | N2 | C20 | H20 | 57.2° | 56.6° |
| C21 | N2 | C20 | H20A | 177.2° | 177.3° |
| N2 | C21 | H21 | H21A | 118.5° | 119.3° |
| C17 | N3 | C18 | C21 | 124.7° | 126.3° |
| N3 | C17 | H17 | H17A | 118.2° | 119.1° |
| C17 | N3 | C18 | H18 | 58.4° | 56.4° |
| C17 | N3 | C18 | H18A | 178.5° | 177.1° |
| C17 | N3 | C21 | H21 | 171.7° | 175.2° |
| C17 | N3 | C21 | H21A | 68.3° | 65.6° |
| C18 | N3 | C17 | H17 | 167.9° | 168.0° |
| C18 | N3 | C17 | H17A | 47.9° | 48.9° |
| N3 | C18 | H18 | H18A | 122.0° | 120.7° |
| C18 | N3 | C21 | H21 | 47.4° | 49.1° |
| C18 | N3 | C21 | H21A | 167.4° | 168.3° |
| C21 | N3 | C17 | H17 | 68.3° | 65.7° |
| C21 | N3 | C17 | H17A | 171.7° | 175.2° |
| C21 | N3 | C18 | H18 | 176.9° | 177.3° |
| C21 | N3 | C18 | H18A | 56.9° | 56.6° |
| N3 | C21 | H21 | H21A | 118.5° | 119.2° |
