NW3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C02 | sing | 1.53Å | 1.61Å | |
| O23 | C21 | doub | 1.21Å | 1.29Å | |
| C02 | C01 | sing | 1.53Å | 1.58Å | |
| C02 | C03 | sing | 1.54Å | 1.43Å | |
| C02 | S06 | sing | 1.84Å | 1.69Å | |
| C21 | C03 | sing | 1.51Å | 1.53Å | |
| C21 | O22 | sing | 1.34Å | 1.26Å | |
| C03 | N04 | sing | 1.47Å | 1.79Å | |
| S06 | C05 | sing | 1.85Å | 1.67Å | |
| N04 | C05 | sing | 1.49Å | 1.41Å | |
| C05 | C07 | sing | 1.53Å | 1.58Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C07 | N10 | sing | 1.47Å | 1.46Å | |
| C07 | C08 | sing | 1.51Å | 1.57Å | |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| N10 | C11 | sing | 1.35Å | 1.47Å | |
| O09 | C08 | doub | 1.21Å | 1.20Å | |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.56Å | |
| C11 | C13 | sing | 1.51Å | 1.55Å | |
| C11 | O12 | doub | 1.21Å | 1.19Å | |
| C13 | N20 | sing | 1.47Å | 1.50Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| N04 | H17 | sing | 1.01Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N20 | H20 | sing | 1.01Å | 1.00Å | |
| N20 | H21 | sing | 1.01Å | 1.00Å | |
| O22 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C02 | C01 | 111.5° | 110.6° |
| C24 | C02 | C03 | 112.7° | 110.6° |
| C24 | C02 | S06 | 111.7° | 110.6° |
| C02 | C24 | H4 | 109.5° | 109.5° |
| C02 | C24 | H5 | 109.5° | 109.5° |
| C02 | C24 | H6 | 109.5° | 109.4° |
| O23 | C21 | C03 | 121.1° | 120.0° |
| O23 | C21 | O22 | 119.5° | 119.9° |
| C01 | C02 | C03 | 108.6° | 110.6° |
| C01 | C02 | S06 | 111.6° | 110.6° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C03 | C02 | S06 | 100.2° | 103.6° |
| C02 | C03 | C21 | 112.7° | 108.9° |
| C02 | C03 | N04 | 101.1° | 112.8° |
| C02 | C03 | H10 | 112.7° | 108.8° |
| C02 | S06 | C05 | 107.1° | 94.7° |
| C03 | C21 | O22 | 119.4° | 120.0° |
| C21 | C03 | N04 | 110.6° | 108.8° |
| C21 | C03 | H10 | 111.2° | 108.7° |
| C21 | O22 | H23 | 109.5° | 117.0° |
| C03 | N04 | C05 | 106.3° | 111.0° |
| N04 | C03 | H10 | 107.9° | 108.6° |
| C03 | N04 | H17 | 110.3° | 111.0° |
| S06 | C05 | N04 | 103.1° | 100.9° |
| S06 | C05 | C07 | 99.9° | 111.1° |
| S06 | C05 | H11 | 111.3° | 111.2° |
| N04 | C05 | C07 | 112.7° | 111.1° |
| N04 | C05 | H11 | 115.5° | 111.1° |
| C05 | N04 | H17 | 110.2° | 111.0° |
| C05 | C07 | N10 | 107.1° | 109.4° |
| C05 | C07 | C08 | 114.2° | 109.5° |
| C07 | C05 | H11 | 112.7° | 111.0° |
| C05 | C07 | H12 | 105.1° | 109.5° |
| C17 | C16 | C15 | 120.5° | 120.0° |
| C16 | C17 | C18 | 119.7° | 120.1° |
| C16 | C17 | H3 | 120.2° | 120.0° |
| C17 | C16 | H14 | 119.7° | 120.0° |
| C16 | C15 | C14 | 120.3° | 120.0° |
| C16 | C15 | H2 | 119.9° | 120.0° |
| C15 | C16 | H14 | 119.7° | 120.0° |
| C17 | C18 | C19 | 119.8° | 119.9° |
| C18 | C17 | H3 | 120.2° | 119.9° |
| C17 | C18 | H15 | 120.1° | 120.1° |
| N10 | C07 | C08 | 118.1° | 109.5° |
| C07 | N10 | C11 | 127.8° | 120.0° |
| N10 | C07 | H12 | 106.2° | 109.4° |
| C07 | N10 | H19 | 116.1° | 120.0° |
| C07 | C08 | O09 | 117.1° | 120.1° |
| C08 | C07 | H12 | 105.1° | 109.5° |
| C07 | C08 | H13 | 121.4° | 120.0° |
| C15 | C14 | C19 | 118.6° | 120.1° |
| C15 | C14 | C13 | 123.2° | 120.0° |
| C14 | C15 | H2 | 119.8° | 120.0° |
| N10 | C11 | C13 | 117.9° | 120.0° |
| N10 | C11 | O12 | 122.2° | 120.0° |
| C11 | N10 | H19 | 116.1° | 120.0° |
| O09 | C08 | H13 | 121.4° | 120.0° |
| C18 | C19 | C14 | 121.1° | 120.0° |
| C19 | C18 | H15 | 120.1° | 120.0° |
| C18 | C19 | H16 | 119.5° | 119.9° |
| C19 | C14 | C13 | 118.2° | 120.0° |
| C14 | C19 | H16 | 119.4° | 120.1° |
| C14 | C13 | C11 | 118.2° | 109.5° |
| C14 | C13 | N20 | 108.0° | 109.5° |
| C14 | C13 | H1 | 107.7° | 109.5° |
| C13 | C11 | O12 | 119.9° | 120.0° |
| C11 | C13 | N20 | 106.2° | 109.5° |
| C11 | C13 | H1 | 107.9° | 109.5° |
| N20 | C13 | H1 | 108.5° | 109.5° |
| C13 | N20 | H20 | 109.5° | 111.0° |
| C13 | N20 | H21 | 109.4° | 111.0° |
| H4 | C24 | H5 | 109.4° | 109.5° |
| H4 | C24 | H6 | 109.5° | 109.4° |
| H5 | C24 | H6 | 109.4° | 109.4° |
| H7 | C01 | H8 | 109.4° | 109.4° |
| H7 | C01 | H9 | 109.4° | 109.4° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H20 | N20 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C02 | C01 | C03 | 124.8° | 122.9° |
| C24 | C02 | C01 | S06 | 125.7° | 122.9° |
| C24 | C02 | C03 | S06 | 118.8° | 118.6° |
| C24 | C02 | C03 | C21 | 81.0° | 116.7° |
| C24 | C02 | C03 | N04 | 160.9° | 122.3° |
| C24 | C02 | S06 | C05 | 150.2° | 100.2° |
| C02 | C24 | H4 | H5 | 120.0° | 120.1° |
| C02 | C24 | H4 | H6 | 120.0° | 120.0° |
| C02 | C24 | H5 | H6 | 120.0° | 120.0° |
| C24 | C02 | C01 | H7 | 180.0° | 60.7° |
| C24 | C02 | C01 | H8 | 60.0° | 179.3° |
| C24 | C02 | C01 | H9 | 60.0° | 59.3° |
| C24 | C02 | C03 | H10 | 45.9° | 1.6° |
| O23 | C21 | C03 | C02 | 60.7° | 99.9° |
| O23 | C21 | C03 | O22 | 179.4° | 179.9° |
| O23 | C21 | C03 | N04 | 173.1° | 23.4° |
| O23 | C21 | C03 | H10 | 67.0° | 141.6° |
| O23 | C21 | O22 | H23 | 0.0° | 0.0° |
| C01 | C02 | C03 | S06 | 117.1° | 118.5° |
| C01 | C02 | C03 | C21 | 43.1° | 6.1° |
| C01 | C02 | C03 | N04 | 75.0° | 114.8° |
| C01 | C02 | S06 | C05 | 84.2° | 136.9° |
| C01 | C02 | C24 | H4 | 180.0° | 59.3° |
| C01 | C02 | C24 | H5 | 60.0° | 179.3° |
| C01 | C02 | C24 | H6 | 60.0° | 60.7° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 120.1° |
| C01 | C02 | C03 | H10 | 170.0° | 124.5° |
| C02 | C03 | C21 | N04 | 112.4° | 123.4° |
| C02 | C03 | C21 | H10 | 127.7° | 118.5° |
| C02 | C03 | C21 | O22 | 119.9° | 80.0° |
| C02 | C03 | N04 | H10 | 118.5° | 120.8° |
| C03 | C02 | S06 | C05 | 30.6° | 18.4° |
| C02 | C03 | N04 | C05 | 47.8° | 31.8° |
| C03 | C02 | C24 | H4 | 57.6° | 177.9° |
| C03 | C02 | C24 | H5 | 62.4° | 57.8° |
| C03 | C02 | C24 | H6 | 177.6° | 62.2° |
| C03 | C02 | C01 | H7 | 55.2° | 62.2° |
| C03 | C02 | C01 | H8 | 175.2° | 57.8° |
| C03 | C02 | C01 | H9 | 64.8° | 177.8° |
| C02 | C03 | N04 | H17 | 71.7° | 92.1° |
| S06 | C02 | C03 | C21 | 160.2° | 124.6° |
| S06 | C02 | C03 | N04 | 42.1° | 3.7° |
| C02 | S06 | C05 | N04 | 0.2° | 34.7° |
| C02 | S06 | C05 | C07 | 116.5° | 152.6° |
| S06 | C02 | C24 | H4 | 54.4° | 63.6° |
| S06 | C02 | C24 | H5 | 174.3° | 56.5° |
| S06 | C02 | C24 | H6 | 65.7° | 176.4° |
| S06 | C02 | C01 | H7 | 54.3° | 176.4° |
| S06 | C02 | C01 | H8 | 65.7° | 56.4° |
| S06 | C02 | C01 | H9 | 174.3° | 63.6° |
| S06 | C02 | C03 | H10 | 72.9° | 117.0° |
| C02 | S06 | C05 | H11 | 124.3° | 83.2° |
| C21 | C03 | N04 | H10 | 121.9° | 118.2° |
| C21 | C03 | N04 | C05 | 167.4° | 152.8° |
| C21 | C03 | N04 | H17 | 47.9° | 28.9° |
| C03 | C21 | O22 | H23 | 179.5° | 179.9° |
| O22 | C21 | C03 | N04 | 7.5° | 156.7° |
| O22 | C21 | C03 | H10 | 112.5° | 38.5° |
| C03 | N04 | C05 | S06 | 25.0° | 42.5° |
| C03 | N04 | C05 | H17 | 119.5° | 123.9° |
| C03 | N04 | C05 | C07 | 131.8° | 160.4° |
| C03 | N04 | C05 | H11 | 96.7° | 75.5° |
| S06 | C05 | N04 | C07 | 106.8° | 117.9° |
| S06 | C05 | N04 | H11 | 121.7° | 117.9° |
| S06 | C05 | C07 | H11 | 118.2° | 124.3° |
| S06 | C05 | C07 | N10 | 116.2° | 60.0° |
| S06 | C05 | C07 | C08 | 111.1° | 59.9° |
| S06 | C05 | C07 | H12 | 3.5° | 180.0° |
| S06 | C05 | N04 | H17 | 94.5° | 81.4° |
| N04 | C05 | C07 | H11 | 132.9° | 124.2° |
| N04 | C05 | C07 | N10 | 7.4° | 171.5° |
| N04 | C05 | C07 | C08 | 140.1° | 51.5° |
| C05 | N04 | C03 | H10 | 70.7° | 89.0° |
| N04 | C05 | C07 | H12 | 105.3° | 68.6° |
| C05 | C07 | N10 | C08 | 130.5° | 120.0° |
| C05 | C07 | N10 | H12 | 111.9° | 120.0° |
| C05 | C07 | C08 | H12 | 114.6° | 120.1° |
| C05 | C07 | N10 | C11 | 129.3° | 155.0° |
| C05 | C07 | C08 | O09 | 125.8° | 120.0° |
| C05 | C07 | C08 | H13 | 54.1° | 60.0° |
| C07 | C05 | N04 | H17 | 12.3° | 36.4° |
| C05 | C07 | N10 | H19 | 50.7° | 25.1° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.2° |
| C17 | C16 | C15 | C14 | 1.0° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.8° |
| C17 | C16 | C15 | H2 | 179.0° | 179.7° |
| C16 | C17 | C18 | H15 | 179.9° | 179.2° |
| C15 | C16 | C17 | C18 | 0.3° | 0.6° |
| C16 | C15 | C14 | H2 | 180.0° | 179.8° |
| C16 | C15 | C14 | C19 | 1.3° | 0.2° |
| C16 | C15 | C14 | C13 | 179.5° | 179.8° |
| C15 | C16 | C17 | H3 | 179.7° | 179.8° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | C14 | 0.3° | 0.5° |
| C18 | C17 | C16 | H14 | 179.7° | 179.4° |
| C17 | C18 | C19 | H16 | 179.7° | 179.5° |
| N10 | C07 | C08 | H12 | 118.2° | 120.0° |
| C07 | N10 | C11 | H19 | 180.0° | 179.9° |
| N10 | C07 | C08 | O09 | 107.0° | 0.0° |
| C07 | N10 | C11 | C13 | 179.8° | 180.0° |
| C07 | N10 | C11 | O12 | 0.3° | 0.1° |
| N10 | C07 | C05 | H11 | 125.5° | 64.3° |
| N10 | C07 | C08 | H13 | 73.1° | 180.0° |
| C08 | C07 | N10 | C11 | 1.2° | 85.0° |
| C07 | C08 | O09 | H13 | 180.0° | 180.0° |
| C08 | C07 | C05 | H11 | 7.2° | 175.7° |
| C08 | C07 | N10 | H19 | 178.8° | 94.9° |
| C15 | C14 | C19 | C18 | 1.0° | 0.0° |
| C15 | C14 | C19 | C13 | 178.2° | 180.0° |
| C15 | C14 | C13 | C11 | 46.5° | 100.0° |
| C15 | C14 | C13 | N20 | 167.0° | 140.0° |
| C15 | C14 | C13 | H1 | 76.0° | 20.0° |
| C14 | C15 | C16 | H14 | 179.0° | 180.0° |
| C15 | C14 | C19 | H16 | 179.0° | 180.0° |
| N10 | C11 | C13 | C14 | 8.2° | 80.0° |
| N10 | C11 | C13 | O12 | 180.0° | 179.9° |
| N10 | C11 | C13 | N20 | 129.6° | 160.0° |
| N10 | C11 | C13 | H1 | 114.3° | 40.1° |
| C11 | N10 | C07 | H12 | 118.8° | 35.1° |
| O09 | C08 | C07 | H12 | 11.2° | 120.0° |
| C18 | C19 | C14 | H16 | 180.0° | 180.0° |
| C18 | C19 | C14 | C13 | 179.2° | 180.0° |
| C19 | C18 | C17 | H3 | 179.9° | 180.0° |
| C19 | C14 | C13 | C11 | 135.4° | 80.0° |
| C19 | C14 | C13 | N20 | 14.8° | 40.0° |
| C19 | C14 | C13 | H1 | 102.1° | 160.0° |
| C19 | C14 | C15 | H2 | 178.7° | 180.0° |
| C14 | C19 | C18 | H15 | 179.7° | 179.5° |
| C14 | C13 | C11 | N20 | 121.4° | 120.0° |
| C14 | C13 | C11 | H1 | 122.4° | 120.0° |
| C14 | C13 | C11 | O12 | 171.8° | 100.0° |
| C14 | C13 | N20 | H1 | 116.5° | 120.0° |
| C13 | C14 | C15 | H2 | 0.6° | 0.0° |
| C13 | C14 | C19 | H16 | 0.8° | 0.0° |
| C14 | C13 | N20 | H20 | 180.0° | 60.0° |
| C14 | C13 | N20 | H21 | 60.0° | 63.9° |
| C11 | C13 | N20 | H1 | 115.7° | 120.0° |
| C13 | C11 | N10 | H19 | 0.3° | 0.1° |
| C11 | C13 | N20 | H20 | 52.2° | 60.0° |
| C11 | C13 | N20 | H21 | 67.8° | 176.0° |
| O12 | C11 | C13 | N20 | 50.4° | 20.1° |
| O12 | C11 | C13 | H1 | 65.7° | 140.0° |
| O12 | C11 | N10 | H19 | 179.7° | 180.0° |
| C13 | N20 | H20 | H21 | 120.0° | 124.0° |
| H1 | C13 | N20 | H20 | 63.5° | 180.0° |
| H1 | C13 | N20 | H21 | 176.5° | 56.1° |
| H2 | C15 | C16 | H14 | 1.0° | 0.2° |
| H3 | C17 | C16 | H14 | 0.3° | 0.2° |
| H3 | C17 | C18 | H15 | 0.1° | 0.0° |
| H4 | C24 | H5 | H6 | 120.0° | 120.0° |
| H7 | C01 | H8 | H9 | 120.0° | 119.9° |
| H10 | C03 | N04 | H17 | 169.8° | 147.1° |
| H11 | C05 | C07 | H12 | 121.8° | 55.6° |
| H11 | C05 | N04 | H17 | 143.8° | 160.6° |
| H12 | C07 | C08 | H13 | 168.7° | 60.0° |
| H12 | C07 | N10 | H19 | 61.2° | 145.0° |
| H15 | C18 | C19 | H16 | 0.3° | 0.5° |
