R3N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O71 | C7 | doub | 1.21Å | 1.24Å | |
| C62 | C61 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.51Å | 1.57Å | |
| C7 | O72 | sing | 1.34Å | 1.24Å | |
| C6 | C61 | sing | 1.53Å | 1.57Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C61 | O62 | sing | 1.43Å | 1.45Å | |
| C5 | N4 | sing | 1.47Å | 1.40Å | |
| C5 | S1 | sing | 1.84Å | 1.89Å | |
| N4 | C3 | doub | 1.26Å | 1.29Å | |
| S1 | C2 | sing | 1.84Å | 1.84Å | |
| O32 | C31 | doub | 1.21Å | 1.25Å | |
| C3 | C31 | sing | 1.48Å | 1.52Å | |
| C3 | C2 | sing | 1.52Å | 1.49Å | |
| C31 | O31 | sing | 1.35Å | 1.28Å | |
| C2 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C16 | sing | 1.55Å | 1.52Å | |
| C15 | C14 | sing | 1.55Å | 1.58Å | |
| C16 | C17 | sing | 1.54Å | 1.53Å | |
| C14 | O18 | sing | 1.44Å | 1.41Å | |
| C17 | O18 | sing | 1.43Å | 1.42Å | |
| O72 | H1 | sing | 0.97Å | 0.95Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H111 | sing | 1.09Å | 1.10Å | |
| C61 | H8 | sing | 1.09Å | 1.10Å | |
| O62 | H9 | sing | 0.97Å | 0.95Å | |
| C62 | H11 | sing | 1.09Å | 1.10Å | |
| C62 | H12 | sing | 1.09Å | 1.10Å | |
| C62 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| O31 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O71 | C7 | C6 | 115.1° | 120.0° |
| O71 | C7 | O72 | 124.8° | 120.0° |
| C62 | C61 | C6 | 110.8° | 109.5° |
| C62 | C61 | O62 | 106.0° | 109.5° |
| C62 | C61 | H8 | 109.2° | 109.5° |
| C61 | C62 | H11 | 109.5° | 109.4° |
| C61 | C62 | H12 | 109.5° | 109.5° |
| C61 | C62 | H10 | 109.5° | 109.4° |
| C6 | C7 | O72 | 120.0° | 120.0° |
| C7 | C6 | C61 | 108.4° | 109.4° |
| C7 | C6 | C5 | 109.5° | 109.5° |
| C7 | C6 | H2 | 107.8° | 109.5° |
| C7 | O72 | H1 | 109.5° | 117.0° |
| C61 | C6 | C5 | 115.0° | 109.5° |
| C6 | C61 | O62 | 111.8° | 109.4° |
| C61 | C6 | H2 | 107.8° | 109.5° |
| C6 | C61 | H8 | 108.7° | 109.5° |
| C6 | C5 | N4 | 115.4° | 110.8° |
| C6 | C5 | S1 | 113.9° | 110.8° |
| C5 | C6 | H2 | 108.1° | 109.5° |
| C6 | C5 | H5 | 107.8° | 110.7° |
| O62 | C61 | H8 | 110.3° | 109.5° |
| C61 | O62 | H9 | 109.5° | 114.0° |
| N4 | C5 | S1 | 104.9° | 102.5° |
| C5 | N4 | C3 | 115.5° | 119.3° |
| N4 | C5 | H5 | 109.7° | 110.8° |
| C5 | S1 | C2 | 91.3° | 93.4° |
| S1 | C5 | H5 | 104.5° | 111.0° |
| N4 | C3 | C31 | 120.5° | 121.3° |
| N4 | C3 | C2 | 118.7° | 117.5° |
| S1 | C2 | C3 | 103.3° | 101.6° |
| S1 | C2 | C14 | 111.6° | 111.0° |
| S1 | C2 | H111 | 107.5° | 111.0° |
| O32 | C31 | C3 | 112.6° | 120.0° |
| O32 | C31 | O31 | 128.6° | 120.0° |
| C31 | C3 | C2 | 119.6° | 121.2° |
| C3 | C31 | O31 | 118.8° | 120.0° |
| C3 | C2 | C14 | 111.0° | 111.0° |
| C3 | C2 | H111 | 111.8° | 111.0° |
| C31 | O31 | H7 | 109.5° | 117.0° |
| C2 | C14 | C15 | 113.3° | 110.3° |
| C2 | C14 | O18 | 109.4° | 110.3° |
| C14 | C2 | H111 | 111.3° | 110.9° |
| C2 | C14 | H13 | 109.0° | 110.3° |
| C16 | C15 | C14 | 103.8° | 100.9° |
| C15 | C16 | C17 | 101.7° | 102.2° |
| C16 | C15 | H14 | 110.9° | 111.1° |
| C16 | C15 | H15 | 110.9° | 111.2° |
| C15 | C16 | H17 | 111.4° | 110.8° |
| C15 | C16 | H16 | 111.4° | 110.8° |
| C15 | C14 | O18 | 106.4° | 105.1° |
| C15 | C14 | H13 | 108.3° | 110.4° |
| C14 | C15 | H14 | 110.9° | 111.1° |
| C14 | C15 | H15 | 110.9° | 111.1° |
| C16 | C17 | O18 | 107.7° | 107.6° |
| C17 | C16 | H17 | 111.4° | 110.9° |
| C17 | C16 | H16 | 111.4° | 110.8° |
| C16 | C17 | H19 | 109.9° | 109.8° |
| C16 | C17 | H18 | 109.9° | 109.9° |
| C14 | O18 | C17 | 110.6° | 109.9° |
| O18 | C14 | H13 | 110.6° | 110.3° |
| O18 | C17 | H19 | 109.9° | 109.8° |
| O18 | C17 | H18 | 109.9° | 109.8° |
| H11 | C62 | H12 | 109.5° | 109.5° |
| H11 | C62 | H10 | 109.5° | 109.5° |
| H12 | C62 | H10 | 109.4° | 109.5° |
| H14 | C15 | H15 | 109.5° | 111.0° |
| H17 | C16 | H16 | 109.5° | 110.9° |
| H19 | C17 | H18 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O71 | C7 | C6 | O72 | 176.6° | 179.9° |
| O71 | C7 | C6 | C61 | 115.8° | 0.0° |
| O71 | C7 | C6 | C5 | 117.9° | 120.0° |
| O71 | C7 | O72 | H1 | 0.0° | 0.0° |
| O71 | C7 | C6 | H2 | 0.6° | 120.0° |
| C62 | C61 | C6 | C7 | 74.7° | 66.1° |
| C62 | C61 | C6 | O62 | 118.1° | 120.0° |
| C62 | C61 | C6 | H8 | 120.0° | 120.0° |
| C62 | C61 | C6 | C5 | 162.4° | 174.0° |
| C62 | C61 | O62 | H8 | 118.1° | 120.0° |
| C62 | C61 | C6 | H2 | 41.7° | 54.0° |
| C62 | C61 | O62 | H9 | 180.0° | 60.0° |
| C61 | C62 | H11 | H12 | 120.0° | 120.0° |
| C61 | C62 | H11 | H10 | 120.0° | 120.0° |
| C61 | C62 | H12 | H10 | 120.0° | 120.0° |
| C7 | C6 | C61 | C5 | 122.9° | 120.0° |
| C7 | C6 | C61 | H2 | 116.4° | 120.0° |
| C7 | C6 | C5 | H2 | 117.2° | 120.0° |
| C7 | C6 | C61 | O62 | 167.2° | 173.9° |
| C7 | C6 | C5 | N4 | 179.4° | 53.9° |
| C7 | C6 | C5 | S1 | 58.0° | 167.0° |
| C6 | C7 | O72 | H1 | 176.3° | 180.0° |
| C7 | C6 | C5 | H5 | 57.5° | 69.5° |
| C7 | C6 | C61 | H8 | 45.3° | 54.0° |
| O72 | C7 | C6 | C61 | 67.5° | 180.0° |
| O72 | C7 | C6 | C5 | 58.7° | 60.0° |
| O72 | C7 | C6 | H2 | 176.0° | 60.0° |
| C61 | C6 | C5 | H2 | 120.5° | 120.0° |
| C6 | C61 | O62 | H8 | 121.0° | 120.0° |
| C61 | C6 | C5 | N4 | 57.1° | 173.8° |
| C61 | C6 | C5 | S1 | 64.3° | 73.1° |
| C61 | C6 | C5 | H5 | 179.8° | 50.5° |
| C6 | C61 | O62 | H9 | 59.1° | 180.0° |
| C6 | C61 | C62 | H11 | 180.0° | 65.5° |
| C6 | C61 | C62 | H12 | 60.0° | 54.5° |
| C6 | C61 | C62 | H10 | 60.0° | 174.5° |
| C5 | C6 | C61 | O62 | 44.3° | 54.0° |
| C6 | C5 | N4 | S1 | 126.2° | 118.3° |
| C6 | C5 | N4 | H5 | 122.0° | 123.3° |
| C6 | C5 | S1 | H5 | 117.4° | 123.4° |
| C6 | C5 | N4 | C3 | 153.4° | 134.3° |
| C6 | C5 | S1 | C2 | 145.8° | 139.0° |
| C5 | C6 | C61 | H8 | 77.6° | 66.0° |
| O62 | C61 | C6 | H2 | 76.3° | 66.0° |
| O62 | C61 | C62 | H11 | 58.5° | 174.5° |
| O62 | C61 | C62 | H12 | 178.5° | 65.5° |
| O62 | C61 | C62 | H10 | 61.5° | 54.5° |
| N4 | C5 | S1 | H5 | 115.5° | 118.3° |
| N4 | C5 | S1 | C2 | 18.7° | 20.8° |
| C5 | N4 | C3 | C31 | 168.5° | 179.9° |
| C5 | N4 | C3 | C2 | 24.1° | 0.1° |
| N4 | C5 | C6 | H2 | 63.4° | 66.2° |
| S1 | C5 | N4 | C3 | 27.3° | 16.0° |
| C5 | S1 | C2 | C3 | 7.4° | 20.4° |
| C5 | S1 | C2 | C14 | 112.0° | 97.6° |
| S1 | C5 | C6 | H2 | 175.1° | 46.9° |
| C5 | S1 | C2 | H111 | 125.7° | 138.6° |
| N4 | C3 | C2 | S1 | 7.0° | 15.8° |
| N4 | C3 | C31 | O32 | 3.9° | 179.9° |
| N4 | C3 | C31 | C2 | 167.3° | 180.0° |
| N4 | C3 | C31 | O31 | 178.3° | 0.0° |
| N4 | C3 | C2 | C14 | 126.8° | 102.2° |
| C3 | N4 | C5 | H5 | 84.5° | 102.5° |
| N4 | C3 | C2 | H111 | 108.3° | 133.9° |
| S1 | C2 | C3 | C31 | 174.5° | 164.2° |
| S1 | C2 | C3 | C14 | 119.8° | 118.1° |
| S1 | C2 | C3 | H111 | 115.3° | 118.1° |
| S1 | C2 | C14 | H111 | 120.1° | 123.9° |
| S1 | C2 | C14 | C15 | 61.8° | 75.6° |
| S1 | C2 | C14 | O18 | 56.6° | 168.7° |
| C2 | S1 | C5 | H5 | 96.8° | 97.6° |
| S1 | C2 | C14 | H13 | 177.6° | 46.6° |
| O32 | C31 | C3 | O31 | 177.8° | 179.9° |
| O32 | C31 | C3 | C2 | 171.2° | 0.0° |
| O32 | C31 | O31 | H7 | 0.0° | 0.1° |
| C31 | C3 | C2 | C14 | 65.7° | 77.8° |
| C31 | C3 | C2 | H111 | 59.2° | 46.1° |
| C3 | C31 | O31 | H7 | 177.4° | 180.0° |
| C2 | C3 | C31 | O31 | 11.0° | 180.0° |
| C3 | C2 | C14 | H111 | 125.2° | 123.9° |
| C3 | C2 | C14 | C15 | 52.9° | 172.2° |
| C3 | C2 | C14 | O18 | 171.3° | 56.5° |
| C3 | C2 | C14 | H13 | 67.7° | 65.6° |
| C2 | C14 | C15 | C16 | 137.2° | 155.4° |
| C2 | C14 | C15 | O18 | 120.2° | 118.9° |
| C2 | C14 | C15 | H13 | 120.9° | 122.1° |
| C2 | C14 | O18 | H13 | 120.0° | 122.1° |
| C2 | C14 | O18 | C17 | 119.8° | 143.3° |
| C2 | C14 | C15 | H14 | 18.1° | 86.7° |
| C2 | C14 | C15 | H15 | 103.7° | 37.4° |
| C16 | C15 | C14 | H14 | 119.1° | 117.9° |
| C16 | C15 | C14 | H15 | 119.1° | 118.0° |
| C15 | C16 | C17 | H17 | 118.7° | 118.2° |
| C15 | C16 | C17 | H16 | 118.7° | 118.2° |
| C16 | C15 | C14 | O18 | 17.0° | 36.5° |
| C15 | C16 | C17 | O18 | 31.5° | 21.4° |
| C16 | C15 | C14 | H13 | 101.9° | 82.5° |
| C16 | C15 | H14 | H15 | 122.6° | 124.2° |
| C15 | C16 | H17 | H16 | 123.6° | 123.6° |
| C15 | C16 | C17 | H19 | 151.2° | 140.9° |
| C15 | C16 | C17 | H18 | 88.3° | 98.1° |
| C14 | C15 | C16 | C17 | 28.2° | 34.2° |
| C15 | C14 | O18 | H13 | 117.3° | 119.1° |
| C15 | C14 | O18 | C17 | 2.8° | 24.5° |
| C15 | C14 | C2 | H111 | 178.1° | 48.3° |
| C14 | C15 | H14 | H15 | 122.6° | 124.2° |
| C14 | C15 | C16 | H17 | 90.5° | 84.0° |
| C14 | C15 | C16 | H16 | 147.0° | 152.3° |
| C16 | C17 | O18 | C14 | 21.9° | 1.7° |
| C16 | C17 | O18 | H19 | 119.7° | 119.5° |
| C16 | C17 | O18 | H18 | 119.7° | 119.6° |
| C17 | C16 | C15 | H14 | 90.9° | 152.1° |
| C17 | C16 | C15 | H15 | 147.3° | 83.8° |
| C17 | C16 | H17 | H16 | 123.6° | 123.6° |
| C16 | C17 | H19 | H18 | 120.8° | 121.0° |
| O18 | C14 | C2 | H111 | 63.5° | 67.4° |
| O18 | C14 | C15 | H14 | 102.0° | 154.4° |
| O18 | C14 | C15 | H15 | 136.1° | 81.5° |
| C14 | O18 | C17 | H19 | 141.6° | 117.8° |
| C14 | O18 | C17 | H18 | 97.9° | 121.3° |
| C17 | O18 | C14 | H13 | 120.2° | 94.6° |
| O18 | C17 | C16 | H17 | 87.3° | 96.8° |
| O18 | C17 | C16 | H16 | 150.2° | 139.5° |
| O18 | C17 | H19 | H18 | 120.8° | 120.8° |
| H2 | C6 | C5 | H5 | 59.6° | 170.5° |
| H2 | C6 | C61 | H8 | 161.7° | 174.0° |
| H111 | C2 | C14 | H13 | 57.5° | 170.5° |
| H8 | C61 | O62 | H9 | 61.9° | 60.0° |
| H8 | C61 | C62 | H11 | 60.3° | 54.5° |
| H8 | C61 | C62 | H12 | 59.7° | 174.5° |
| H8 | C61 | C62 | H10 | 179.7° | 65.5° |
| H11 | C62 | H12 | H10 | 120.0° | 120.1° |
| H13 | C14 | C15 | H14 | 139.1° | 35.4° |
| H13 | C14 | C15 | H15 | 17.2° | 159.5° |
| H14 | C15 | C16 | H17 | 150.4° | 33.9° |
| H14 | C15 | C16 | H16 | 27.9° | 89.8° |
| H15 | C15 | C16 | H17 | 28.6° | 158.0° |
| H15 | C15 | C16 | H16 | 94.0° | 34.4° |
| H17 | C16 | C17 | H19 | 32.4° | 22.7° |
| H17 | C16 | C17 | H18 | 153.0° | 143.7° |
| H16 | C16 | C17 | H19 | 90.1° | 101.0° |
| H16 | C16 | C17 | H18 | 30.5° | 20.0° |
