NO5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C14 | doub | 1.21Å | 1.33Å | |
| O21 | S18 | doub | 1.42Å | 1.47Å | |
| C14 | O16 | sing | 1.34Å | 1.36Å | |
| C14 | C13 | sing | 1.51Å | 1.54Å | |
| C13 | N17 | sing | 1.47Å | 1.48Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| S18 | N19 | sing | 1.66Å | 1.55Å | |
| S18 | N17 | sing | 1.66Å | 1.69Å | |
| S18 | O20 | doub | 1.42Å | 1.44Å | |
| C1 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C2 | sing | 1.53Å | 1.50Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| N19 | H9 | sing | 0.97Å | 1.00Å | |
| N19 | H10 | sing | 0.97Å | 1.00Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| O16 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O15 | C14 | O16 | 113.6° | 120.0° |
| O15 | C14 | C13 | 120.2° | 120.0° |
| O21 | S18 | N19 | 114.0° | 106.4° |
| O21 | S18 | N17 | 105.0° | 106.5° |
| O21 | S18 | O20 | 114.3° | 123.1° |
| O16 | C14 | C13 | 121.3° | 120.0° |
| C14 | O16 | H12 | 109.5° | 117.0° |
| C14 | C13 | N17 | 101.0° | 109.5° |
| C14 | C13 | C12 | 115.1° | 109.5° |
| C14 | C13 | H1 | 107.9° | 109.5° |
| N17 | C13 | C12 | 115.1° | 109.5° |
| C13 | N17 | S18 | 117.0° | 120.0° |
| N17 | C13 | H1 | 108.7° | 109.5° |
| C13 | N17 | H11 | 107.6° | 120.0° |
| C13 | C12 | C1 | 112.9° | 109.5° |
| C13 | C12 | C2 | 115.3° | 109.5° |
| C12 | C13 | H1 | 108.6° | 109.5° |
| C13 | C12 | H2 | 106.2° | 109.5° |
| N19 | S18 | N17 | 108.3° | 107.2° |
| N19 | S18 | O20 | 111.7° | 106.4° |
| S18 | N19 | H9 | 109.5° | 120.0° |
| S18 | N19 | H10 | 109.5° | 120.0° |
| N17 | S18 | O20 | 102.4° | 106.4° |
| S18 | N17 | H11 | 107.6° | 120.0° |
| C1 | C12 | C2 | 109.9° | 109.4° |
| C1 | C12 | H2 | 105.6° | 109.4° |
| C12 | C1 | H6 | 109.5° | 109.4° |
| C12 | C1 | H7 | 109.5° | 109.5° |
| C12 | C1 | H8 | 109.5° | 109.5° |
| C2 | C12 | H2 | 106.1° | 109.5° |
| C12 | C2 | H3 | 109.5° | 109.5° |
| C12 | C2 | H4 | 109.5° | 109.4° |
| C12 | C2 | H5 | 109.5° | 109.4° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.4° | 109.4° |
| H7 | C1 | H8 | 109.4° | 109.5° |
| H9 | N19 | H10 | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C14 | O16 | C13 | 155.1° | 180.0° |
| O15 | C14 | C13 | N17 | 153.2° | 0.0° |
| O15 | C14 | C13 | C12 | 82.1° | 120.0° |
| O15 | C14 | C13 | H1 | 39.3° | 120.0° |
| O15 | C14 | O16 | H12 | 0.0° | 0.0° |
| O21 | S18 | N17 | C13 | 54.6° | 175.9° |
| O21 | S18 | N19 | N17 | 116.5° | 113.6° |
| O21 | S18 | N19 | O20 | 131.5° | 132.8° |
| O21 | S18 | N17 | O20 | 119.7° | 132.9° |
| O21 | S18 | N19 | H9 | 180.0° | 113.6° |
| O21 | S18 | N19 | H10 | 60.0° | 66.4° |
| O21 | S18 | N17 | H11 | 66.5° | 4.0° |
| O16 | C14 | C13 | N17 | 53.2° | 180.0° |
| O16 | C14 | C13 | C12 | 71.4° | 60.0° |
| O16 | C14 | C13 | H1 | 167.2° | 60.0° |
| C14 | C13 | N17 | C12 | 124.6° | 120.0° |
| C14 | C13 | N17 | H1 | 113.4° | 120.0° |
| C14 | C13 | C12 | H1 | 121.1° | 120.0° |
| C14 | C13 | N17 | S18 | 71.6° | 114.4° |
| C14 | C13 | C12 | C1 | 66.1° | 174.3° |
| C14 | C13 | C12 | C2 | 61.3° | 65.8° |
| C14 | C13 | C12 | H2 | 178.6° | 54.3° |
| C14 | C13 | N17 | H11 | 49.5° | 65.6° |
| C13 | C14 | O16 | H12 | 155.1° | 180.0° |
| N17 | C13 | C12 | H1 | 122.0° | 120.0° |
| C13 | N17 | S18 | N19 | 67.6° | 62.4° |
| C13 | N17 | S18 | H11 | 121.1° | 179.9° |
| C13 | N17 | S18 | O20 | 174.3° | 51.2° |
| N17 | C13 | C12 | C1 | 177.0° | 54.3° |
| N17 | C13 | C12 | C2 | 55.6° | 174.2° |
| N17 | C13 | C12 | H2 | 61.7° | 65.7° |
| C12 | C13 | N17 | S18 | 163.8° | 125.6° |
| C13 | C12 | C1 | C2 | 130.2° | 120.0° |
| C13 | C12 | C1 | H2 | 115.7° | 120.0° |
| C13 | C12 | C2 | H2 | 117.3° | 120.1° |
| C13 | C12 | C2 | H3 | 180.0° | 60.0° |
| C13 | C12 | C2 | H4 | 60.0° | 180.0° |
| C13 | C12 | C2 | H5 | 60.0° | 60.1° |
| C13 | C12 | C1 | H6 | 180.0° | 65.5° |
| C13 | C12 | C1 | H7 | 60.0° | 174.5° |
| C13 | C12 | C1 | H8 | 60.0° | 54.4° |
| C12 | C13 | N17 | H11 | 75.1° | 54.4° |
| N19 | S18 | N17 | O20 | 118.2° | 113.5° |
| S18 | N19 | H9 | H10 | 120.0° | 179.9° |
| N19 | S18 | N17 | H11 | 171.4° | 117.6° |
| S18 | N17 | C13 | H1 | 41.8° | 5.6° |
| N17 | S18 | N19 | H9 | 63.6° | 0.0° |
| N17 | S18 | N19 | H10 | 56.5° | 180.0° |
| O20 | S18 | N19 | H9 | 48.5° | 113.6° |
| O20 | S18 | N19 | H10 | 168.5° | 66.5° |
| O20 | S18 | N17 | H11 | 53.2° | 128.9° |
| C1 | C12 | C2 | H2 | 113.8° | 120.0° |
| C1 | C12 | C13 | H1 | 55.0° | 65.7° |
| C1 | C12 | C2 | H3 | 51.1° | 60.0° |
| C1 | C12 | C2 | H4 | 171.1° | 60.1° |
| C1 | C12 | C2 | H5 | 68.9° | 180.0° |
| C12 | C1 | H6 | H7 | 120.0° | 120.0° |
| C12 | C1 | H6 | H8 | 120.0° | 120.0° |
| C12 | C1 | H7 | H8 | 120.0° | 120.1° |
| C2 | C12 | C13 | H1 | 177.6° | 54.2° |
| C12 | C2 | H3 | H4 | 120.0° | 120.0° |
| C12 | C2 | H3 | H5 | 120.0° | 120.0° |
| C12 | C2 | H4 | H5 | 120.0° | 119.9° |
| C2 | C12 | C1 | H6 | 49.8° | 174.5° |
| C2 | C12 | C1 | H7 | 70.3° | 54.5° |
| C2 | C12 | C1 | H8 | 169.8° | 65.6° |
| H1 | C13 | C12 | H2 | 60.4° | 174.3° |
| H1 | C13 | N17 | H11 | 162.9° | 174.4° |
| H2 | C12 | C2 | H3 | 62.7° | 179.9° |
| H2 | C12 | C2 | H4 | 57.3° | 59.9° |
| H2 | C12 | C2 | H5 | 177.3° | 60.0° |
| H2 | C12 | C1 | H6 | 64.3° | 54.5° |
| H2 | C12 | C1 | H7 | 175.7° | 65.5° |
| H2 | C12 | C1 | H8 | 55.7° | 174.4° |
| H3 | C2 | H4 | H5 | 119.9° | 120.1° |
| H6 | C1 | H7 | H8 | 119.9° | 120.0° |
