XRJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N14 | sing | 1.35Å | 1.33Å | |
| C12 | C11 | sing | 1.51Å | 1.50Å | |
| N14 | C15 | sing | 1.47Å | 1.45Å | |
| C11 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.52Å | |
| C3 | N2 | sing | 1.48Å | 1.49Å | |
| C4 | O21 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.55Å | 1.51Å | |
| C5 | O20 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.55Å | 1.52Å | |
| C6 | C18 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.48Å | 1.49Å | |
| C18 | O19 | sing | 1.43Å | 1.43Å | |
| N2 | C1 | sing | 1.47Å | 1.49Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| O19 | H19 | sing | 0.97Å | 0.95Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H103 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | C12 | N14 | 123.4° | 120.0° |
| O13 | C12 | C11 | 119.5° | 120.0° |
| N14 | C12 | C11 | 117.0° | 120.0° |
| C12 | N14 | C15 | 121.5° | 120.0° |
| C12 | N14 | H14 | 119.3° | 120.0° |
| C12 | C11 | C3 | 103.6° | 109.5° |
| C12 | C11 | H111 | 110.9° | 109.5° |
| C12 | C11 | H112 | 110.9° | 109.5° |
| C15 | N14 | H14 | 119.3° | 120.0° |
| N14 | C15 | H151 | 109.5° | 109.5° |
| N14 | C15 | H152 | 109.5° | 109.5° |
| N14 | C15 | H153 | 109.5° | 109.5° |
| C11 | C3 | C4 | 112.8° | 109.9° |
| C11 | C3 | N2 | 117.3° | 109.9° |
| C3 | C11 | H111 | 110.9° | 109.4° |
| C3 | C11 | H112 | 110.9° | 109.5° |
| C11 | C3 | H3 | 106.3° | 109.9° |
| C4 | C3 | N2 | 107.0° | 107.0° |
| C3 | C4 | O21 | 112.1° | 110.3° |
| C3 | C4 | C5 | 105.6° | 105.1° |
| C4 | C3 | H3 | 106.3° | 110.0° |
| C3 | C4 | H4 | 108.5° | 110.3° |
| C3 | N2 | C6 | 105.1° | 105.8° |
| C3 | N2 | C1 | 118.2° | 111.0° |
| N2 | C3 | H3 | 106.6° | 110.1° |
| O21 | C4 | C5 | 112.3° | 110.3° |
| O21 | C4 | H4 | 109.7° | 110.3° |
| C4 | O21 | H21 | 109.5° | 114.1° |
| C4 | C5 | O20 | 107.7° | 110.7° |
| C4 | C5 | C6 | 107.0° | 103.0° |
| C5 | C4 | H4 | 108.5° | 110.4° |
| C4 | C5 | H5 | 110.0° | 110.8° |
| O20 | C5 | C6 | 110.7° | 110.7° |
| O20 | C5 | H5 | 111.4° | 110.6° |
| C5 | O20 | H20 | 109.5° | 114.0° |
| C5 | C6 | C18 | 113.6° | 110.7° |
| C5 | C6 | N2 | 105.4° | 103.2° |
| C6 | C5 | H5 | 109.9° | 110.9° |
| C5 | C6 | H6 | 107.1° | 110.6° |
| C18 | C6 | N2 | 115.9° | 110.7° |
| C6 | C18 | O19 | 110.9° | 109.4° |
| C18 | C6 | H6 | 106.9° | 110.6° |
| C6 | C18 | H181 | 109.1° | 109.5° |
| C6 | C18 | H182 | 109.1° | 109.5° |
| C6 | N2 | C1 | 115.6° | 111.0° |
| N2 | C6 | H6 | 107.5° | 110.8° |
| O19 | C18 | H181 | 109.1° | 109.5° |
| O19 | C18 | H182 | 109.1° | 109.4° |
| C18 | O19 | H19 | 109.5° | 114.0° |
| N2 | C1 | C7 | 117.7° | 109.5° |
| N2 | C1 | H11C | 107.4° | 109.4° |
| N2 | C1 | H12C | 107.3° | 109.5° |
| C1 | C7 | C8 | 112.0° | 109.5° |
| C7 | C1 | H11C | 107.4° | 109.4° |
| C7 | C1 | H12C | 107.4° | 109.5° |
| C1 | C7 | H71C | 108.8° | 109.4° |
| C1 | C7 | H72C | 108.9° | 109.4° |
| C7 | C8 | C9 | 112.2° | 109.5° |
| C8 | C7 | H71C | 108.9° | 109.5° |
| C8 | C7 | H72C | 108.8° | 109.5° |
| C7 | C8 | H81C | 108.8° | 109.5° |
| C7 | C8 | H82C | 108.8° | 109.5° |
| C8 | C9 | C10 | 109.9° | 109.5° |
| C9 | C8 | H81C | 108.8° | 109.5° |
| C9 | C8 | H82C | 108.8° | 109.4° |
| C8 | C9 | H91C | 109.3° | 109.5° |
| C8 | C9 | H92C | 109.3° | 109.5° |
| C10 | C9 | H91C | 109.3° | 109.4° |
| C10 | C9 | H92C | 109.3° | 109.5° |
| C9 | C10 | H101 | 109.5° | 109.4° |
| C9 | C10 | H102 | 109.4° | 109.5° |
| C9 | C10 | H103 | 109.5° | 109.5° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.4° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.5° | 109.4° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H101 | C10 | H103 | 109.5° | 109.5° |
| H102 | C10 | H103 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | C12 | N14 | C11 | 177.1° | 179.6° |
| O13 | C12 | N14 | C15 | 0.6° | 0.1° |
| O13 | C12 | C11 | C3 | 63.7° | 0.1° |
| O13 | C12 | N14 | H14 | 179.4° | 180.0° |
| O13 | C12 | C11 | H111 | 177.2° | 120.0° |
| O13 | C12 | C11 | H112 | 55.3° | 119.9° |
| C12 | N14 | C15 | H14 | 180.0° | 179.9° |
| N14 | C12 | C11 | C3 | 113.5° | 179.7° |
| N14 | C12 | C11 | H111 | 5.6° | 60.4° |
| N14 | C12 | C11 | H112 | 127.5° | 59.7° |
| C12 | N14 | C15 | H151 | 180.0° | 59.9° |
| C12 | N14 | C15 | H152 | 60.0° | 60.0° |
| C12 | N14 | C15 | H153 | 60.0° | 180.0° |
| C11 | C12 | N14 | C15 | 176.5° | 179.7° |
| C12 | C11 | C3 | H111 | 119.1° | 120.0° |
| C12 | C11 | C3 | H112 | 119.1° | 120.0° |
| C12 | C11 | C3 | C4 | 156.0° | 176.4° |
| C12 | C11 | C3 | N2 | 79.2° | 66.0° |
| C11 | C12 | N14 | H14 | 3.5° | 0.4° |
| C12 | C11 | H111 | H112 | 122.7° | 120.0° |
| C12 | C11 | C3 | H3 | 39.9° | 55.3° |
| N14 | C15 | H151 | H152 | 120.0° | 120.0° |
| N14 | C15 | H151 | H153 | 120.0° | 120.0° |
| N14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C11 | C3 | C4 | N2 | 130.3° | 119.3° |
| C11 | C3 | C4 | H3 | 116.0° | 121.1° |
| C11 | C3 | N2 | H3 | 118.9° | 121.2° |
| C11 | C3 | C4 | O21 | 24.9° | 1.6° |
| C11 | C3 | C4 | C5 | 147.4° | 120.5° |
| C11 | C3 | N2 | C6 | 157.9° | 144.7° |
| C11 | C3 | N2 | C1 | 27.1° | 24.1° |
| C3 | C11 | H111 | H112 | 122.7° | 120.0° |
| C11 | C3 | C4 | H4 | 96.4° | 120.4° |
| C4 | C3 | N2 | H3 | 113.4° | 119.5° |
| C3 | C4 | O21 | C5 | 118.6° | 115.7° |
| C3 | C4 | O21 | H4 | 120.6° | 122.1° |
| C3 | C4 | C5 | H4 | 116.2° | 119.0° |
| C3 | C4 | C5 | O20 | 121.2° | 140.3° |
| C3 | C4 | C5 | C6 | 2.2° | 22.0° |
| C4 | C3 | N2 | C6 | 30.2° | 25.3° |
| C4 | C3 | N2 | C1 | 100.6° | 95.2° |
| C4 | C3 | C11 | H111 | 36.9° | 56.5° |
| C4 | C3 | C11 | H112 | 85.0° | 63.6° |
| C3 | C4 | O21 | H21 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 117.2° | 96.6° |
| N2 | C3 | C4 | O21 | 105.4° | 117.7° |
| N2 | C3 | C4 | C5 | 17.1° | 1.2° |
| C3 | N2 | C6 | C5 | 31.1° | 39.2° |
| C3 | N2 | C6 | C18 | 157.7° | 157.7° |
| C3 | N2 | C6 | C1 | 132.3° | 120.5° |
| C3 | N2 | C1 | C7 | 64.7° | 152.4° |
| N2 | C3 | C11 | H111 | 161.8° | 174.0° |
| N2 | C3 | C11 | H112 | 39.9° | 54.0° |
| N2 | C3 | C4 | H4 | 133.3° | 120.3° |
| C3 | N2 | C6 | H6 | 82.8° | 79.3° |
| C3 | N2 | C1 | H11C | 56.5° | 87.6° |
| C3 | N2 | C1 | H12C | 174.1° | 32.4° |
| O21 | C4 | C5 | H4 | 121.4° | 122.1° |
| O21 | C4 | C5 | O20 | 116.3° | 100.8° |
| O21 | C4 | C5 | C6 | 124.6° | 140.9° |
| O21 | C4 | C3 | H3 | 140.9° | 122.8° |
| O21 | C4 | C5 | H5 | 5.2° | 22.3° |
| C4 | C5 | O20 | C6 | 116.7° | 113.5° |
| C4 | C5 | O20 | H5 | 120.7° | 123.2° |
| C4 | C5 | C6 | H5 | 119.4° | 118.5° |
| C4 | C5 | C6 | C18 | 148.5° | 155.9° |
| C4 | C5 | C6 | N2 | 20.6° | 37.4° |
| C5 | C4 | C3 | H3 | 96.5° | 118.3° |
| C5 | C4 | O21 | H21 | 61.4° | 64.3° |
| C4 | C5 | O20 | H20 | 180.0° | 61.5° |
| C4 | C5 | C6 | H6 | 93.7° | 81.1° |
| O20 | C5 | C6 | H5 | 123.5° | 123.1° |
| O20 | C5 | C6 | C18 | 94.4° | 85.8° |
| O20 | C5 | C6 | N2 | 137.7° | 155.8° |
| O20 | C5 | C4 | H4 | 5.1° | 21.4° |
| O20 | C5 | C6 | H6 | 23.4° | 37.2° |
| C5 | C6 | C18 | N2 | 122.3° | 113.8° |
| C5 | C6 | C18 | H6 | 117.9° | 123.0° |
| C5 | C6 | N2 | H6 | 113.9° | 118.5° |
| C5 | C6 | C18 | O19 | 41.8° | 49.9° |
| C5 | C6 | N2 | C1 | 101.2° | 81.3° |
| C6 | C5 | C4 | H4 | 114.0° | 97.0° |
| C6 | C5 | O20 | H20 | 63.3° | 175.0° |
| C5 | C6 | C18 | H181 | 78.4° | 169.9° |
| C5 | C6 | C18 | H182 | 162.0° | 70.1° |
| C18 | C6 | N2 | H6 | 119.5° | 123.1° |
| C6 | C18 | O19 | H181 | 120.2° | 120.0° |
| C6 | C18 | O19 | H182 | 120.2° | 120.0° |
| C18 | C6 | N2 | C1 | 25.4° | 37.2° |
| C18 | C6 | C5 | H5 | 29.1° | 37.4° |
| C6 | C18 | H181 | H182 | 119.3° | 120.0° |
| C6 | C18 | O19 | H19 | 180.0° | 180.0° |
| N2 | C6 | C18 | O19 | 164.1° | 64.0° |
| C6 | N2 | C1 | C7 | 61.2° | 90.2° |
| C6 | N2 | C3 | H3 | 83.2° | 94.2° |
| N2 | C6 | C5 | H5 | 98.9° | 81.1° |
| N2 | C6 | C18 | H181 | 43.9° | 56.1° |
| N2 | C6 | C18 | H182 | 75.7° | 176.1° |
| C6 | N2 | C1 | H11C | 177.6° | 29.8° |
| C6 | N2 | C1 | H12C | 60.0° | 149.8° |
| O19 | C18 | C6 | H6 | 76.1° | 172.9° |
| O19 | C18 | H181 | H182 | 119.3° | 120.0° |
| N2 | C1 | C7 | H11C | 121.2° | 119.9° |
| N2 | C1 | C7 | H12C | 121.2° | 120.0° |
| N2 | C1 | C7 | C8 | 139.6° | 177.6° |
| C1 | N2 | C3 | H3 | 146.0° | 145.3° |
| C1 | N2 | C6 | H6 | 144.9° | 160.2° |
| N2 | C1 | H11C | H12C | 116.2° | 120.0° |
| N2 | C1 | C7 | H71C | 19.2° | 62.4° |
| N2 | C1 | C7 | H72C | 100.1° | 57.5° |
| C1 | C7 | C8 | H71C | 120.4° | 120.0° |
| C1 | C7 | C8 | H72C | 120.4° | 120.0° |
| C1 | C7 | C8 | C9 | 102.5° | 180.0° |
| C7 | C1 | H11C | H12C | 116.3° | 120.0° |
| C1 | C7 | H71C | H72C | 118.9° | 120.0° |
| C1 | C7 | C8 | H81C | 17.9° | 60.0° |
| C1 | C7 | C8 | H82C | 137.1° | 60.0° |
| C7 | C8 | C9 | H81C | 120.4° | 120.0° |
| C7 | C8 | C9 | H82C | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 173.4° | 180.0° |
| C8 | C7 | C1 | H11C | 99.3° | 57.6° |
| C8 | C7 | C1 | H12C | 18.4° | 62.4° |
| C8 | C7 | H71C | H72C | 118.8° | 120.1° |
| C7 | C8 | H81C | H82C | 118.7° | 120.0° |
| C7 | C8 | C9 | H91C | 53.3° | 60.0° |
| C7 | C8 | C9 | H92C | 66.6° | 60.0° |
| C8 | C9 | C10 | H91C | 120.1° | 120.0° |
| C8 | C9 | C10 | H92C | 120.1° | 120.1° |
| C9 | C8 | C7 | H71C | 137.1° | 60.0° |
| C9 | C8 | C7 | H72C | 17.9° | 60.0° |
| C9 | C8 | H81C | H82C | 118.7° | 120.0° |
| C8 | C9 | H91C | H92C | 119.8° | 120.0° |
| C8 | C9 | C10 | H101 | 180.0° | 60.0° |
| C8 | C9 | C10 | H102 | 60.0° | 59.9° |
| C8 | C9 | C10 | H103 | 60.0° | 180.0° |
| C10 | C9 | C8 | H81C | 66.2° | 60.0° |
| C10 | C9 | C8 | H82C | 53.0° | 60.0° |
| C10 | C9 | H91C | H92C | 119.8° | 120.0° |
| C9 | C10 | H101 | H102 | 120.0° | 119.9° |
| C9 | C10 | H101 | H103 | 120.0° | 120.1° |
| C9 | C10 | H102 | H103 | 120.0° | 120.1° |
| H14 | N14 | C15 | H151 | 0.0° | 119.9° |
| H14 | N14 | C15 | H152 | 120.0° | 120.1° |
| H14 | N14 | C15 | H153 | 120.0° | 0.1° |
| H111 | C11 | C3 | H3 | 79.2° | 64.7° |
| H112 | C11 | C3 | H3 | 159.0° | 175.3° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 19.6° | 0.7° |
| H4 | C4 | O21 | H21 | 59.4° | 58.0° |
| H4 | C4 | C5 | H5 | 126.7° | 144.4° |
| H5 | C5 | O20 | H20 | 59.3° | 61.7° |
| H5 | C5 | C6 | H6 | 146.9° | 160.3° |
| H6 | C6 | C18 | H181 | 163.7° | 67.1° |
| H6 | C6 | C18 | H182 | 44.1° | 52.9° |
| H181 | C18 | O19 | H19 | 59.8° | 60.0° |
| H182 | C18 | O19 | H19 | 59.8° | 60.0° |
| H11C | C1 | C7 | H71C | 140.3° | 177.6° |
| H11C | C1 | C7 | H72C | 21.1° | 62.4° |
| H12C | C1 | C7 | H71C | 102.0° | 57.6° |
| H12C | C1 | C7 | H72C | 138.8° | 177.6° |
| H71C | C7 | C8 | H81C | 102.5° | 180.0° |
| H71C | C7 | C8 | H82C | 16.7° | 60.0° |
| H72C | C7 | C8 | H81C | 138.3° | 60.0° |
| H72C | C7 | C8 | H82C | 102.5° | 180.0° |
| H81C | C8 | C9 | H91C | 173.7° | 180.0° |
| H81C | C8 | C9 | H92C | 53.8° | 60.1° |
| H82C | C8 | C9 | H91C | 67.1° | 60.0° |
| H82C | C8 | C9 | H92C | 173.0° | 180.0° |
| H91C | C9 | C10 | H101 | 59.9° | 180.0° |
| H91C | C9 | C10 | H102 | 179.9° | 60.1° |
| H91C | C9 | C10 | H103 | 60.1° | 60.0° |
| H92C | C9 | C10 | H101 | 59.9° | 60.1° |
| H92C | C9 | C10 | H102 | 60.1° | 180.0° |
| H92C | C9 | C10 | H103 | 179.9° | 59.9° |
| H101 | C10 | H102 | H103 | 120.0° | 120.0° |
