097
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C4 | sing | 1.35Å | 1.34Å | |
| N1 | C5 | sing | 1.47Å | 1.46Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| O2 | C10 | doub | 1.21Å | 1.23Å | |
| C4 | C14 | sing | 1.51Å | 1.52Å | |
| C4 | O1 | doub | 1.21Å | 1.23Å | |
| O3 | N3 | sing | 1.42Å | 1.38Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C10 | sing | 1.51Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | C8 | sing | 1.53Å | 1.54Å | |
| C6 | C9 | sing | 1.53Å | 1.54Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| C10 | N2 | sing | 1.35Å | 1.35Å | |
| C11 | N2 | sing | 1.46Å | 1.46Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| N3 | C12 | sing | 1.35Å | 1.34Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C12 | O4 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C13 | O5 | sing | 1.43Å | 1.42Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C1 | sing | 1.53Å | 1.54Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| C13 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N1 | C5 | 117.0° | 120.0° |
| C4 | N1 | HN1 | 121.5° | 120.0° |
| N1 | C4 | C14 | 113.8° | 120.0° |
| N1 | C4 | O1 | 125.1° | 119.9° |
| C5 | N1 | HN1 | 121.5° | 120.0° |
| N1 | C5 | C6 | 109.7° | 109.5° |
| N1 | C5 | C10 | 111.8° | 109.4° |
| N1 | C5 | H5 | 108.2° | 109.5° |
| C1 | C2 | H21 | 109.5° | 109.5° |
| C1 | C2 | H22 | 109.5° | 109.5° |
| C1 | C2 | H23 | 109.4° | 109.4° |
| C2 | C1 | C15 | 111.5° | 109.5° |
| C2 | C1 | C3 | 109.6° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.4° |
| H21 | C2 | H22 | 109.5° | 109.5° |
| H21 | C2 | H23 | 109.5° | 109.4° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| O2 | C10 | C5 | 120.6° | 120.0° |
| O2 | C10 | N2 | 125.5° | 120.0° |
| C14 | C4 | O1 | 121.1° | 120.0° |
| C4 | C14 | C13 | 108.9° | 109.5° |
| C4 | C14 | C15 | 109.9° | 109.5° |
| C4 | C14 | H29 | 110.0° | 109.4° |
| N3 | O3 | HO3 | 109.5° | 114.0° |
| O3 | N3 | C12 | 110.2° | 120.0° |
| O3 | N3 | HN3 | 124.9° | 120.0° |
| C6 | C5 | C10 | 111.0° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C5 | C6 | C8 | 109.6° | 109.5° |
| C5 | C6 | C9 | 109.8° | 109.5° |
| C5 | C6 | C7 | 108.7° | 109.5° |
| C10 | C5 | H5 | 106.9° | 109.5° |
| C5 | C10 | N2 | 113.9° | 120.0° |
| C8 | C6 | C9 | 109.7° | 109.4° |
| C8 | C6 | C7 | 109.4° | 109.5° |
| C6 | C8 | H81 | 109.5° | 109.5° |
| C6 | C8 | H82 | 109.5° | 109.5° |
| C6 | C8 | H83 | 109.5° | 109.4° |
| C9 | C6 | C7 | 109.6° | 109.5° |
| C6 | C9 | H91 | 109.5° | 109.5° |
| C6 | C9 | H92 | 109.5° | 109.5° |
| C6 | C9 | H93 | 109.5° | 109.5° |
| C6 | C7 | H71 | 109.5° | 109.5° |
| C6 | C7 | H72 | 109.4° | 109.5° |
| C6 | C7 | H73 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.4° |
| H82 | C8 | H83 | 109.5° | 109.4° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H91 | C9 | H93 | 109.4° | 109.4° |
| H92 | C9 | H93 | 109.5° | 109.5° |
| C10 | N2 | C11 | 118.1° | 120.0° |
| C10 | N2 | HN2 | 121.0° | 120.0° |
| N2 | C11 | H111 | 109.5° | 109.5° |
| N2 | C11 | H112 | 109.5° | 109.5° |
| N2 | C11 | H113 | 109.4° | 109.5° |
| C11 | N2 | HN2 | 120.9° | 120.1° |
| H111 | C11 | H112 | 109.4° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.4° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| C12 | N3 | HN3 | 124.9° | 120.0° |
| N3 | C12 | O4 | 122.6° | 120.0° |
| N3 | C12 | C13 | 116.6° | 120.0° |
| O4 | C12 | C13 | 120.8° | 120.0° |
| C12 | C13 | O5 | 111.1° | 109.5° |
| C12 | C13 | C14 | 112.4° | 109.4° |
| C12 | C13 | H28 | 106.9° | 109.5° |
| O5 | C13 | C14 | 111.3° | 109.5° |
| C13 | O5 | HO5 | 109.5° | 114.1° |
| O5 | C13 | H28 | 108.2° | 109.5° |
| C13 | C14 | C15 | 110.8° | 109.5° |
| C14 | C13 | H28 | 106.7° | 109.5° |
| C13 | C14 | H29 | 109.1° | 109.5° |
| C14 | C15 | C1 | 114.3° | 109.5° |
| C14 | C15 | H151 | 107.9° | 109.5° |
| C14 | C15 | H152 | 106.8° | 109.5° |
| C15 | C14 | H29 | 108.0° | 109.5° |
| C1 | C15 | H151 | 107.9° | 109.5° |
| C1 | C15 | H152 | 106.7° | 109.5° |
| C15 | C1 | C3 | 110.1° | 109.5° |
| C15 | C1 | H1 | 107.7° | 109.5° |
| H151 | C15 | H152 | 113.3° | 109.5° |
| C3 | C1 | H1 | 109.7° | 109.5° |
| C1 | C3 | H31 | 109.5° | 109.4° |
| C1 | C3 | H32 | 109.5° | 109.5° |
| C1 | C3 | H33 | 109.5° | 109.5° |
| H31 | C3 | H32 | 109.5° | 109.5° |
| H31 | C3 | H33 | 109.4° | 109.5° |
| H32 | C3 | H33 | 109.5° | 109.5° |
| H71 | C7 | H72 | 109.5° | 109.4° |
| H71 | C7 | H73 | 109.5° | 109.4° |
| H72 | C7 | H73 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N1 | C5 | HN1 | 180.0° | 179.7° |
| N1 | C4 | C14 | O1 | 179.3° | 179.9° |
| C4 | N1 | C5 | C6 | 130.9° | 92.9° |
| C4 | N1 | C5 | C10 | 105.5° | 147.1° |
| C4 | N1 | C5 | H5 | 11.9° | 27.2° |
| N1 | C4 | C14 | C13 | 120.8° | 173.6° |
| N1 | C4 | C14 | C15 | 117.6° | 66.4° |
| N1 | C4 | C14 | H29 | 1.2° | 53.6° |
| N1 | C5 | C10 | O2 | 46.7° | 19.6° |
| C5 | N1 | C4 | C14 | 178.1° | 175.3° |
| C5 | N1 | C4 | O1 | 1.1° | 4.8° |
| N1 | C5 | C6 | C10 | 124.0° | 120.0° |
| N1 | C5 | C6 | H5 | 118.4° | 120.0° |
| N1 | C5 | C10 | H5 | 118.3° | 120.0° |
| N1 | C5 | C6 | C8 | 56.5° | 64.8° |
| N1 | C5 | C6 | C9 | 177.1° | 175.2° |
| N1 | C5 | C6 | C7 | 63.0° | 55.2° |
| N1 | C5 | C10 | N2 | 132.4° | 160.4° |
| HN1 | N1 | C4 | C14 | 1.9° | 5.0° |
| HN1 | N1 | C4 | O1 | 178.8° | 174.9° |
| HN1 | N1 | C5 | C6 | 49.1° | 86.9° |
| HN1 | N1 | C5 | C10 | 74.5° | 33.1° |
| HN1 | N1 | C5 | H5 | 168.1° | 153.1° |
| C1 | C2 | H21 | H22 | 120.0° | 120.1° |
| C1 | C2 | H21 | H23 | 120.0° | 119.9° |
| C1 | C2 | H22 | H23 | 120.0° | 119.9° |
| C2 | C1 | C15 | C14 | 56.0° | 68.0° |
| C2 | C1 | C15 | C3 | 121.9° | 120.0° |
| C2 | C1 | C15 | H1 | 118.6° | 120.0° |
| C2 | C1 | C15 | H151 | 64.0° | 172.0° |
| C2 | C1 | C15 | H152 | 173.9° | 52.0° |
| C2 | C1 | C3 | H1 | 118.7° | 120.0° |
| C2 | C1 | C3 | H31 | 53.3° | 60.0° |
| C2 | C1 | C3 | H32 | 66.7° | 180.0° |
| C2 | C1 | C3 | H33 | 173.2° | 60.0° |
| H21 | C2 | H22 | H23 | 120.0° | 120.0° |
| H21 | C2 | C1 | C15 | 73.5° | 79.2° |
| H21 | C2 | C1 | C3 | 48.7° | 160.8° |
| H21 | C2 | C1 | H1 | 168.3° | 40.8° |
| H22 | C2 | C1 | C15 | 166.6° | 160.7° |
| H22 | C2 | C1 | C3 | 71.3° | 40.7° |
| H22 | C2 | C1 | H1 | 48.3° | 79.3° |
| H23 | C2 | C1 | C15 | 46.6° | 40.7° |
| H23 | C2 | C1 | C3 | 168.7° | 79.3° |
| H23 | C2 | C1 | H1 | 71.7° | 160.7° |
| O2 | C10 | C5 | C6 | 76.2° | 100.4° |
| O2 | C10 | C5 | N2 | 179.0° | 180.0° |
| O2 | C10 | C5 | H5 | 164.9° | 139.6° |
| O2 | C10 | N2 | C11 | 4.1° | 4.8° |
| O2 | C10 | N2 | HN2 | 175.9° | 175.2° |
| C4 | C14 | C13 | C12 | 177.7° | 174.4° |
| C4 | C14 | C13 | O5 | 56.9° | 54.5° |
| C4 | C14 | C13 | C15 | 121.1° | 120.0° |
| C4 | C14 | C13 | H29 | 120.1° | 120.0° |
| C4 | C14 | C15 | H29 | 120.0° | 120.0° |
| C4 | C14 | C15 | C1 | 68.0° | 37.2° |
| C4 | C14 | C15 | H151 | 172.0° | 82.9° |
| C4 | C14 | C15 | H152 | 49.9° | 157.1° |
| C4 | C14 | C13 | H28 | 60.9° | 65.6° |
| O1 | C4 | C14 | C13 | 58.5° | 6.4° |
| O1 | C4 | C14 | C15 | 63.1° | 113.6° |
| O1 | C4 | C14 | H29 | 178.1° | 126.4° |
| O3 | N3 | C12 | HN3 | 180.0° | 179.9° |
| O3 | N3 | C12 | O4 | 7.8° | 5.5° |
| O3 | N3 | C12 | C13 | 171.4° | 174.4° |
| HO3 | O3 | N3 | C12 | 164.6° | 180.0° |
| HO3 | O3 | N3 | HN3 | 15.4° | 0.0° |
| C6 | C5 | C10 | H5 | 118.9° | 120.0° |
| C5 | C6 | C8 | C9 | 120.7° | 120.0° |
| C5 | C6 | C8 | C7 | 119.1° | 120.0° |
| C5 | C6 | C9 | C7 | 119.3° | 120.0° |
| C5 | C6 | C8 | H81 | 50.9° | 59.9° |
| C5 | C6 | C8 | H82 | 69.1° | 180.0° |
| C5 | C6 | C8 | H83 | 170.9° | 60.0° |
| C5 | C6 | C9 | H91 | 118.8° | 63.3° |
| C5 | C6 | C9 | H92 | 1.2° | 176.7° |
| C5 | C6 | C9 | H93 | 121.3° | 56.7° |
| C6 | C5 | C10 | N2 | 104.8° | 79.6° |
| C5 | C6 | C7 | H71 | 19.5° | 60.0° |
| C5 | C6 | C7 | H72 | 100.5° | 180.0° |
| C5 | C6 | C7 | H73 | 139.5° | 60.0° |
| C10 | C5 | C6 | C8 | 67.5° | 55.2° |
| C10 | C5 | C6 | C9 | 53.1° | 64.8° |
| C10 | C5 | C6 | C7 | 172.9° | 175.2° |
| C5 | C10 | N2 | C11 | 177.0° | 175.2° |
| C5 | C10 | N2 | HN2 | 3.0° | 4.8° |
| H5 | C5 | C6 | C8 | 175.0° | 175.2° |
| H5 | C5 | C6 | C9 | 64.5° | 55.2° |
| H5 | C5 | C6 | C7 | 55.4° | 64.8° |
| H5 | C5 | C10 | N2 | 14.1° | 40.5° |
| C8 | C6 | C9 | C7 | 120.2° | 120.0° |
| C6 | C8 | H81 | H82 | 120.0° | 120.1° |
| C6 | C8 | H81 | H83 | 120.0° | 119.9° |
| C6 | C8 | H82 | H83 | 120.0° | 120.0° |
| C8 | C6 | C9 | H91 | 1.8° | 176.7° |
| C8 | C6 | C9 | H92 | 121.8° | 56.7° |
| C8 | C6 | C9 | H93 | 118.2° | 63.3° |
| C8 | C6 | C7 | H71 | 139.2° | 60.1° |
| C8 | C6 | C7 | H72 | 19.2° | 60.0° |
| C8 | C6 | C7 | H73 | 100.8° | 180.0° |
| C9 | C6 | C8 | H81 | 171.5° | 60.1° |
| C9 | C6 | C8 | H82 | 51.6° | 60.0° |
| C9 | C6 | C8 | H83 | 68.5° | 180.0° |
| C6 | C9 | H91 | H92 | 120.0° | 120.0° |
| C6 | C9 | H91 | H93 | 120.0° | 120.0° |
| C6 | C9 | H92 | H93 | 120.0° | 120.0° |
| C9 | C6 | C7 | H71 | 100.5° | 180.0° |
| C9 | C6 | C7 | H72 | 139.5° | 60.0° |
| C9 | C6 | C7 | H73 | 19.5° | 60.0° |
| C7 | C6 | C8 | H81 | 68.2° | 180.0° |
| C7 | C6 | C8 | H82 | 171.8° | 59.9° |
| C7 | C6 | C8 | H83 | 51.8° | 60.0° |
| C7 | C6 | C9 | H91 | 122.0° | 56.8° |
| C7 | C6 | C9 | H92 | 118.1° | 63.2° |
| C7 | C6 | C9 | H93 | 2.0° | 176.7° |
| C6 | C7 | H71 | H72 | 120.0° | 120.1° |
| C6 | C7 | H71 | H73 | 120.0° | 120.0° |
| C6 | C7 | H72 | H73 | 120.0° | 120.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.0° |
| H91 | C9 | H92 | H93 | 119.9° | 119.9° |
| C10 | N2 | C11 | HN2 | 180.0° | 180.0° |
| C10 | N2 | C11 | H111 | 51.5° | 60.0° |
| C10 | N2 | C11 | H112 | 68.5° | 60.1° |
| C10 | N2 | C11 | H113 | 171.5° | 180.0° |
| N2 | C11 | H111 | H112 | 120.0° | 120.1° |
| N2 | C11 | H111 | H113 | 120.0° | 120.0° |
| N2 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| H111 | C11 | N2 | HN2 | 128.5° | 119.9° |
| H112 | C11 | N2 | HN2 | 111.6° | 120.0° |
| H113 | C11 | N2 | HN2 | 8.5° | 0.0° |
| N3 | C12 | O4 | C13 | 179.1° | 179.9° |
| N3 | C12 | C13 | O5 | 122.9° | 157.2° |
| N3 | C12 | C13 | C14 | 111.6° | 82.8° |
| N3 | C12 | C13 | H28 | 5.1° | 37.2° |
| HN3 | N3 | C12 | O4 | 172.2° | 174.6° |
| HN3 | N3 | C12 | C13 | 8.6° | 5.5° |
| O4 | C12 | C13 | O5 | 57.9° | 22.7° |
| O4 | C12 | C13 | C14 | 67.5° | 97.3° |
| O4 | C12 | C13 | H28 | 175.7° | 142.7° |
| C12 | C13 | O5 | C14 | 126.0° | 119.9° |
| C12 | C13 | O5 | H28 | 117.0° | 120.0° |
| C12 | C13 | C14 | H28 | 116.9° | 120.0° |
| C12 | C13 | O5 | HO5 | 68.5° | 60.0° |
| C12 | C13 | C14 | C15 | 56.7° | 65.6° |
| C12 | C13 | C14 | H29 | 62.2° | 54.5° |
| O5 | C13 | C14 | H28 | 117.8° | 120.1° |
| O5 | C13 | C14 | C15 | 178.0° | 174.5° |
| O5 | C13 | C14 | H29 | 63.1° | 65.5° |
| C14 | C13 | O5 | HO5 | 165.4° | 60.0° |
| C13 | C14 | C15 | H29 | 119.5° | 120.0° |
| C13 | C14 | C15 | C1 | 171.6° | 82.8° |
| C13 | C14 | C15 | H151 | 51.5° | 157.1° |
| C13 | C14 | C15 | H152 | 70.6° | 37.1° |
| HO5 | O5 | C13 | H28 | 48.5° | 180.0° |
| C14 | C15 | C1 | H151 | 120.0° | 120.0° |
| C14 | C15 | C1 | H152 | 117.9° | 120.0° |
| C14 | C15 | H151 | H152 | 118.0° | 120.0° |
| C14 | C15 | C1 | C3 | 177.9° | 172.0° |
| C14 | C15 | C1 | H1 | 62.5° | 52.0° |
| C15 | C14 | C13 | H28 | 60.2° | 54.4° |
| C1 | C15 | H151 | H152 | 118.0° | 120.0° |
| C15 | C1 | C3 | H1 | 118.3° | 120.0° |
| C15 | C1 | C3 | H31 | 176.3° | 180.0° |
| C15 | C1 | C3 | H32 | 56.3° | 60.0° |
| C15 | C1 | C3 | H33 | 63.7° | 60.0° |
| C1 | C15 | C14 | H29 | 52.1° | 157.1° |
| H151 | C15 | C1 | C3 | 57.9° | 52.0° |
| H151 | C15 | C1 | H1 | 177.5° | 68.0° |
| H151 | C15 | C14 | H29 | 68.0° | 37.1° |
| H152 | C15 | C1 | C3 | 64.2° | 68.0° |
| H152 | C15 | C1 | H1 | 55.3° | 172.0° |
| H152 | C15 | C14 | H29 | 169.9° | 82.9° |
| C1 | C3 | H31 | H32 | 120.0° | 120.0° |
| C1 | C3 | H31 | H33 | 120.0° | 120.0° |
| C1 | C3 | H32 | H33 | 120.0° | 120.0° |
| H1 | C1 | C3 | H31 | 65.4° | 60.0° |
| H1 | C1 | C3 | H32 | 174.6° | 60.0° |
| H1 | C1 | C3 | H33 | 54.6° | 180.0° |
| H31 | C3 | H32 | H33 | 120.0° | 120.0° |
| H71 | C7 | H72 | H73 | 120.0° | 119.9° |
| H28 | C13 | C14 | H29 | 179.1° | 174.4° |
