JPW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C11 | doub | 1.21Å | 1.22Å | |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | N3 | sing | 1.34Å | 1.37Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| N3 | C10 | sing | 1.34Å | 1.37Å | |
| C13 | C1 | sing | 1.53Å | 1.53Å | |
| C10 | C1 | sing | 1.51Å | 1.51Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.33Å | |
| O2 | C2 | doub | 1.22Å | 1.22Å | |
| C2 | O1 | sing | 1.35Å | 1.33Å | |
| O1 | C3 | sing | 1.45Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C9 | C4 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| N2 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N2 | H17 | sing | 1.01Å | 1.00Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C3 | H20 | sing | 1.09Å | 1.10Å | |
| N3 | H21 | sing | 0.97Å | 1.00Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C11 | C12 | 124.3° | 119.3° |
| O4 | C11 | N3 | 118.4° | 119.3° |
| C12 | C11 | N3 | 117.2° | 121.3° |
| C11 | C12 | C13 | 113.1° | 109.2° |
| C11 | C12 | H11 | 108.6° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| C11 | N3 | C10 | 128.1° | 122.5° |
| C11 | N3 | H21 | 116.0° | 118.8° |
| C12 | C13 | C1 | 111.8° | 108.6° |
| C13 | C12 | H11 | 108.5° | 109.6° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C12 | C13 | H13 | 108.9° | 109.6° |
| C12 | C13 | H14 | 108.9° | 109.7° |
| N3 | C10 | C1 | 117.5° | 121.3° |
| N3 | C10 | O3 | 119.1° | 119.4° |
| C10 | N3 | H21 | 115.9° | 118.7° |
| C13 | C1 | C10 | 112.8° | 109.1° |
| C13 | C1 | N1 | 113.7° | 109.6° |
| C1 | C13 | H13 | 108.9° | 109.6° |
| C1 | C13 | H14 | 108.9° | 109.6° |
| C13 | C1 | H22 | 106.5° | 109.5° |
| C1 | C10 | O3 | 123.4° | 119.3° |
| C10 | C1 | N1 | 109.4° | 109.5° |
| C10 | C1 | H22 | 106.7° | 109.5° |
| C1 | N1 | C2 | 121.0° | 120.0° |
| C1 | N1 | H15 | 119.5° | 120.0° |
| N1 | C1 | H22 | 107.2° | 109.6° |
| N1 | C2 | O2 | 125.2° | 120.0° |
| N1 | C2 | O1 | 106.9° | 120.0° |
| C2 | N1 | H15 | 119.5° | 120.0° |
| O2 | C2 | O1 | 127.8° | 120.0° |
| C2 | O1 | C3 | 118.7° | 117.0° |
| O1 | C3 | C4 | 107.0° | 109.4° |
| O1 | C3 | H19 | 110.1° | 109.5° |
| O1 | C3 | H20 | 110.1° | 109.5° |
| C3 | C4 | C9 | 111.6° | 109.5° |
| C3 | C4 | C5 | 113.1° | 109.4° |
| C3 | C4 | H1 | 107.6° | 109.5° |
| C4 | C3 | H19 | 110.1° | 109.4° |
| C4 | C3 | H20 | 110.1° | 109.5° |
| C4 | C9 | C8 | 112.7° | 109.5° |
| C9 | C4 | C5 | 109.5° | 109.4° |
| C9 | C4 | H1 | 107.4° | 109.5° |
| C4 | C9 | H9 | 108.7° | 109.5° |
| C4 | C9 | H10 | 108.7° | 109.5° |
| C9 | C8 | C7 | 111.9° | 109.4° |
| C9 | C8 | H7 | 108.9° | 109.4° |
| C9 | C8 | H8 | 108.9° | 109.5° |
| C8 | C9 | H9 | 108.7° | 109.5° |
| C8 | C9 | H10 | 108.7° | 109.5° |
| C4 | C5 | C6 | 110.2° | 109.5° |
| C5 | C4 | H1 | 107.4° | 109.4° |
| C4 | C5 | H2 | 109.3° | 109.4° |
| C4 | C5 | H3 | 109.3° | 109.5° |
| C8 | C7 | N2 | 111.1° | 109.4° |
| C8 | C7 | C6 | 112.9° | 109.5° |
| C8 | C7 | H6 | 106.9° | 109.5° |
| C7 | C8 | H7 | 108.8° | 109.5° |
| C7 | C8 | H8 | 108.9° | 109.5° |
| C5 | C6 | C7 | 111.9° | 109.5° |
| C6 | C5 | H2 | 109.3° | 109.5° |
| C6 | C5 | H3 | 109.3° | 109.5° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| N2 | C7 | C6 | 111.5° | 109.5° |
| N2 | C7 | H6 | 107.2° | 109.5° |
| C7 | N2 | H16 | 109.5° | 110.9° |
| C7 | N2 | H17 | 109.4° | 111.0° |
| C7 | C6 | H4 | 108.9° | 109.4° |
| C7 | C6 | H5 | 108.8° | 109.5° |
| C6 | C7 | H6 | 106.9° | 109.4° |
| H2 | C5 | H3 | 109.4° | 109.4° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H9 | C9 | H10 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.5° |
| H13 | C13 | H14 | 109.5° | 109.8° |
| H16 | N2 | H17 | 109.5° | 111.1° |
| H19 | C3 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C11 | C12 | N3 | 177.8° | 179.8° |
| O4 | C11 | C12 | C13 | 158.0° | 151.1° |
| O4 | C11 | N3 | C10 | 176.7° | 179.7° |
| O4 | C11 | C12 | H11 | 37.5° | 31.2° |
| O4 | C11 | C12 | H12 | 81.4° | 88.9° |
| O4 | C11 | N3 | H21 | 3.3° | 0.4° |
| C11 | C12 | C13 | H11 | 120.5° | 120.0° |
| C11 | C12 | C13 | H12 | 120.5° | 119.9° |
| C12 | C11 | N3 | C10 | 1.2° | 0.5° |
| C11 | C12 | C13 | C1 | 48.0° | 55.6° |
| C11 | C12 | H11 | H12 | 118.3° | 120.1° |
| C11 | C12 | C13 | H13 | 72.4° | 64.1° |
| C11 | C12 | C13 | H14 | 168.4° | 175.2° |
| C12 | C11 | N3 | H21 | 178.8° | 179.5° |
| N3 | C11 | C12 | C13 | 24.2° | 29.0° |
| C11 | N3 | C10 | H21 | 180.0° | 179.9° |
| C11 | N3 | C10 | C1 | 1.5° | 0.5° |
| C11 | N3 | C10 | O3 | 178.3° | 179.5° |
| N3 | C11 | C12 | H11 | 144.7° | 149.0° |
| N3 | C11 | C12 | H12 | 96.3° | 90.9° |
| C12 | C13 | C1 | H13 | 120.3° | 119.7° |
| C12 | C13 | C1 | H14 | 120.4° | 119.7° |
| C12 | C13 | C1 | C10 | 47.5° | 55.6° |
| C12 | C13 | C1 | N1 | 172.9° | 175.5° |
| C13 | C12 | H11 | H12 | 118.4° | 120.2° |
| C12 | C13 | H13 | H14 | 118.9° | 120.5° |
| C12 | C13 | C1 | H22 | 69.2° | 64.3° |
| N3 | C10 | C1 | C13 | 23.7° | 29.1° |
| N3 | C10 | C1 | O3 | 179.7° | 179.9° |
| N3 | C10 | C1 | N1 | 151.3° | 149.0° |
| N3 | C10 | C1 | H22 | 92.9° | 90.8° |
| C13 | C1 | C10 | N1 | 127.7° | 120.0° |
| C13 | C1 | C10 | H22 | 116.6° | 119.9° |
| C13 | C1 | C10 | O3 | 156.6° | 150.9° |
| C13 | C1 | N1 | H22 | 117.5° | 120.2° |
| C13 | C1 | N1 | C2 | 120.0° | 155.3° |
| C1 | C13 | C12 | H11 | 168.5° | 175.5° |
| C1 | C13 | C12 | H12 | 72.5° | 64.3° |
| C1 | C13 | H13 | H14 | 118.9° | 120.4° |
| C13 | C1 | N1 | H15 | 60.0° | 24.7° |
| C10 | C1 | N1 | H22 | 115.4° | 120.1° |
| C10 | C1 | N1 | C2 | 112.9° | 85.0° |
| C10 | C1 | C13 | H13 | 72.8° | 64.2° |
| C10 | C1 | C13 | H14 | 167.9° | 175.3° |
| C10 | C1 | N1 | H15 | 67.1° | 95.0° |
| C1 | C10 | N3 | H21 | 178.5° | 179.4° |
| O3 | C10 | C1 | N1 | 28.9° | 30.9° |
| O3 | C10 | N3 | H21 | 1.7° | 0.6° |
| O3 | C10 | C1 | H22 | 86.8° | 89.2° |
| C1 | N1 | C2 | H15 | 180.0° | 180.0° |
| C1 | N1 | C2 | O2 | 1.1° | 0.0° |
| C1 | N1 | C2 | O1 | 177.8° | 180.0° |
| N1 | C1 | C13 | H13 | 52.5° | 55.8° |
| N1 | C1 | C13 | H14 | 66.8° | 64.8° |
| N1 | C2 | O2 | O1 | 176.1° | 180.0° |
| N1 | C2 | O1 | C3 | 134.1° | 180.0° |
| C2 | N1 | C1 | H22 | 2.5° | 35.1° |
| O2 | C2 | O1 | C3 | 49.2° | 0.0° |
| O2 | C2 | N1 | H15 | 178.9° | 180.0° |
| C2 | O1 | C3 | C4 | 123.6° | 180.0° |
| O1 | C2 | N1 | H15 | 2.2° | 0.0° |
| C2 | O1 | C3 | H19 | 4.0° | 60.1° |
| C2 | O1 | C3 | H20 | 116.8° | 60.0° |
| O1 | C3 | C4 | H19 | 119.6° | 119.9° |
| O1 | C3 | C4 | H20 | 119.6° | 120.0° |
| O1 | C3 | C4 | C9 | 28.1° | 65.0° |
| O1 | C3 | C4 | C5 | 152.1° | 175.0° |
| O1 | C3 | C4 | H1 | 89.5° | 55.1° |
| O1 | C3 | H19 | H20 | 121.2° | 120.1° |
| C3 | C4 | C9 | C5 | 126.0° | 120.0° |
| C3 | C4 | C9 | H1 | 117.7° | 120.1° |
| C3 | C4 | C9 | C8 | 163.0° | 180.0° |
| C3 | C4 | C5 | H1 | 118.5° | 120.0° |
| C3 | C4 | C5 | C6 | 166.7° | 180.0° |
| C3 | C4 | C5 | H2 | 46.6° | 60.0° |
| C3 | C4 | C5 | H3 | 73.2° | 60.0° |
| C3 | C4 | C9 | H9 | 42.5° | 59.9° |
| C3 | C4 | C9 | H10 | 76.6° | 60.0° |
| C4 | C3 | H19 | H20 | 121.1° | 120.0° |
| C4 | C9 | C8 | H9 | 120.5° | 120.0° |
| C4 | C9 | C8 | H10 | 120.5° | 120.0° |
| C9 | C4 | C5 | H1 | 116.3° | 120.0° |
| C4 | C9 | C8 | C7 | 23.5° | 60.0° |
| C9 | C4 | C5 | C6 | 68.1° | 60.0° |
| C9 | C4 | C5 | H2 | 171.7° | 180.0° |
| C9 | C4 | C5 | H3 | 52.0° | 60.1° |
| C4 | C9 | C8 | H7 | 96.8° | 60.0° |
| C4 | C9 | C8 | H8 | 143.9° | 180.0° |
| C4 | C9 | H9 | H10 | 118.6° | 119.9° |
| C9 | C4 | C3 | H19 | 147.7° | 54.9° |
| C9 | C4 | C3 | H20 | 91.5° | 175.0° |
| C8 | C9 | C4 | C5 | 36.9° | 60.0° |
| C9 | C8 | C7 | H7 | 120.3° | 119.9° |
| C9 | C8 | C7 | H8 | 120.3° | 120.0° |
| C9 | C8 | C7 | N2 | 67.5° | 179.9° |
| C9 | C8 | C7 | C6 | 58.5° | 60.0° |
| C8 | C9 | C4 | H1 | 79.4° | 60.0° |
| C9 | C8 | C7 | H6 | 175.8° | 60.0° |
| C9 | C8 | H7 | H8 | 118.9° | 120.0° |
| C8 | C9 | H9 | H10 | 118.5° | 120.0° |
| C4 | C5 | C6 | H2 | 120.1° | 120.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | C7 | 33.3° | 60.0° |
| C4 | C5 | H2 | H3 | 119.6° | 120.0° |
| C4 | C5 | C6 | H4 | 87.1° | 59.9° |
| C4 | C5 | C6 | H5 | 153.6° | 180.0° |
| C5 | C4 | C9 | H9 | 83.5° | 60.1° |
| C5 | C4 | C9 | H10 | 157.4° | 180.0° |
| C5 | C4 | C3 | H19 | 88.3° | 65.0° |
| C5 | C4 | C3 | H20 | 32.5° | 55.0° |
| C8 | C7 | C6 | C5 | 27.9° | 60.0° |
| C8 | C7 | N2 | C6 | 126.8° | 120.0° |
| C8 | C7 | N2 | H6 | 116.5° | 120.0° |
| C8 | C7 | C6 | H6 | 117.3° | 120.0° |
| C8 | C7 | C6 | H4 | 148.3° | 59.9° |
| C8 | C7 | C6 | H5 | 92.5° | 180.0° |
| C7 | C8 | H7 | H8 | 118.9° | 120.1° |
| C7 | C8 | C9 | H9 | 144.0° | 60.0° |
| C7 | C8 | C9 | H10 | 97.0° | 180.0° |
| C8 | C7 | N2 | H16 | 180.0° | 60.1° |
| C8 | C7 | N2 | H17 | 60.0° | 63.9° |
| C5 | C6 | C7 | N2 | 98.0° | 180.0° |
| C5 | C6 | C7 | H4 | 120.4° | 120.0° |
| C5 | C6 | C7 | H5 | 120.4° | 120.0° |
| C6 | C5 | C4 | H1 | 48.2° | 60.0° |
| C6 | C5 | H2 | H3 | 119.7° | 120.0° |
| C5 | C6 | H4 | H5 | 118.9° | 120.0° |
| C5 | C6 | C7 | H6 | 145.2° | 60.0° |
| N2 | C7 | C6 | H6 | 116.9° | 120.1° |
| N2 | C7 | C6 | H4 | 22.4° | 60.0° |
| N2 | C7 | C6 | H5 | 141.6° | 60.1° |
| N2 | C7 | C8 | H7 | 172.1° | 60.0° |
| N2 | C7 | C8 | H8 | 52.8° | 60.1° |
| C7 | N2 | H16 | H17 | 120.0° | 124.0° |
| C7 | C6 | C5 | H2 | 153.4° | 180.0° |
| C7 | C6 | C5 | H3 | 86.8° | 60.0° |
| C7 | C6 | H4 | H5 | 118.9° | 120.0° |
| C6 | C7 | C8 | H7 | 61.8° | 60.0° |
| C6 | C7 | C8 | H8 | 178.9° | 180.0° |
| C6 | C7 | N2 | H16 | 53.2° | 180.0° |
| C6 | C7 | N2 | H17 | 173.2° | 56.0° |
| H1 | C4 | C5 | H2 | 72.0° | 60.0° |
| H1 | C4 | C5 | H3 | 168.3° | 180.0° |
| H1 | C4 | C9 | H9 | 160.2° | 180.0° |
| H1 | C4 | C9 | H10 | 41.1° | 60.1° |
| H1 | C4 | C3 | H19 | 30.1° | 175.0° |
| H1 | C4 | C3 | H20 | 150.9° | 64.9° |
| H2 | C5 | C6 | H4 | 33.0° | 60.1° |
| H2 | C5 | C6 | H5 | 86.3° | 60.0° |
| H3 | C5 | C6 | H4 | 152.8° | 180.0° |
| H3 | C5 | C6 | H5 | 33.5° | 60.0° |
| H4 | C6 | C7 | H6 | 94.5° | 179.9° |
| H5 | C6 | C7 | H6 | 24.8° | 60.0° |
| H6 | C7 | C8 | H7 | 55.5° | 179.9° |
| H6 | C7 | C8 | H8 | 63.9° | 60.0° |
| H6 | C7 | N2 | H16 | 63.5° | 60.0° |
| H6 | C7 | N2 | H17 | 56.5° | 176.0° |
| H7 | C8 | C9 | H9 | 23.7° | 180.0° |
| H7 | C8 | C9 | H10 | 142.7° | 60.0° |
| H8 | C8 | C9 | H9 | 95.7° | 60.0° |
| H8 | C8 | C9 | H10 | 23.4° | 59.9° |
| H11 | C12 | C13 | H13 | 48.2° | 55.8° |
| H11 | C12 | C13 | H14 | 71.1° | 64.8° |
| H12 | C12 | C13 | H13 | 167.1° | 176.0° |
| H12 | C12 | C13 | H14 | 47.8° | 55.4° |
| H13 | C13 | C1 | H22 | 170.5° | 176.0° |
| H14 | C13 | C1 | H22 | 51.2° | 55.5° |
| H15 | N1 | C1 | H22 | 177.5° | 144.9° |
