RJD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C06 | C05 | sing | 1.53Å | 1.59Å | |
| C13 | C05 | sing | 1.53Å | 1.50Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| C05 | C07 | sing | 1.51Å | 1.54Å | |
| C05 | N04 | sing | 1.47Å | 1.39Å | |
| O08 | C07 | doub | 1.21Å | 1.17Å | |
| C07 | N09 | sing | 1.35Å | 1.49Å | |
| N09 | C10 | sing | 1.46Å | 1.46Å | |
| N04 | C03 | sing | 1.47Å | 1.45Å | |
| C10 | C12 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| N14 | C15 | sing | 1.35Å | 1.43Å | |
| N14 | C02 | sing | 1.47Å | 1.47Å | |
| O16 | C15 | doub | 1.22Å | 1.18Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| C15 | N17 | sing | 1.35Å | 1.47Å | |
| N17 | C18 | sing | 1.46Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C02 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C06 | H14 | sing | 1.09Å | 1.10Å | |
| C06 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N04 | H24 | sing | 1.01Å | 1.00Å | |
| N09 | H26 | sing | 0.97Å | 1.00Å | |
| N17 | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C05 | C13 | 94.5° | 109.5° |
| C06 | C05 | C07 | 94.1° | 109.5° |
| C06 | C05 | N04 | 97.7° | 109.5° |
| C05 | C06 | H14 | 109.5° | 109.5° |
| C05 | C06 | H15 | 109.5° | 109.4° |
| C05 | C06 | H16 | 109.5° | 109.5° |
| C05 | C13 | N14 | 99.3° | 108.5° |
| C13 | C05 | C07 | 119.8° | 109.5° |
| C13 | C05 | N04 | 116.9° | 109.3° |
| C05 | C13 | H2 | 112.0° | 109.6° |
| C05 | C13 | H3 | 111.9° | 109.7° |
| C13 | N14 | C15 | 122.8° | 120.9° |
| C13 | N14 | C02 | 112.8° | 118.2° |
| N14 | C13 | H2 | 111.9° | 109.6° |
| N14 | C13 | H3 | 111.9° | 109.6° |
| C07 | C05 | N04 | 120.6° | 109.6° |
| C05 | C07 | O08 | 121.0° | 120.1° |
| C05 | C07 | N09 | 116.8° | 120.0° |
| C05 | N04 | C03 | 103.2° | 111.3° |
| C05 | N04 | H24 | 111.0° | 111.0° |
| O08 | C07 | N09 | 122.1° | 120.0° |
| C07 | N09 | C10 | 123.1° | 120.0° |
| C07 | N09 | H26 | 118.5° | 120.0° |
| N09 | C10 | C12 | 111.6° | 117.5° |
| N09 | C10 | C11 | 113.7° | 117.5° |
| N09 | C10 | H1 | 119.9° | 115.6° |
| C10 | N09 | H26 | 118.4° | 120.0° |
| N04 | C03 | C02 | 112.9° | 109.4° |
| N04 | C03 | H12 | 108.6° | 109.5° |
| N04 | C03 | H13 | 108.6° | 109.5° |
| C03 | N04 | H24 | 111.0° | 111.0° |
| C12 | C10 | C11 | 60.4° | 60.0° |
| C10 | C12 | C11 | 59.8° | 60.0° |
| C12 | C10 | H1 | 118.5° | 117.5° |
| C10 | C12 | H19 | 120.1° | 117.5° |
| C10 | C12 | H20 | 120.0° | 117.4° |
| C10 | C11 | C12 | 59.8° | 60.0° |
| C11 | C10 | H1 | 118.6° | 117.4° |
| C10 | C11 | H17 | 120.0° | 117.5° |
| C10 | C11 | H18 | 120.0° | 117.5° |
| C12 | C11 | H17 | 120.0° | 117.5° |
| C12 | C11 | H18 | 120.1° | 117.5° |
| C11 | C12 | H19 | 120.1° | 117.5° |
| C11 | C12 | H20 | 120.0° | 117.5° |
| C15 | N14 | C02 | 124.4° | 120.9° |
| N14 | C15 | O16 | 117.5° | 119.9° |
| N14 | C15 | N17 | 120.7° | 120.0° |
| N14 | C02 | C01 | 111.8° | 109.6° |
| N14 | C02 | C03 | 111.8° | 108.5° |
| N14 | C02 | H11 | 108.4° | 109.8° |
| O16 | C15 | N17 | 121.7° | 120.0° |
| C01 | C02 | C03 | 109.8° | 109.7° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C01 | C02 | H11 | 107.7° | 109.6° |
| C03 | C02 | H11 | 107.2° | 109.6° |
| C02 | C03 | H12 | 108.6° | 109.5° |
| C02 | C03 | H13 | 108.6° | 109.5° |
| C15 | N17 | C18 | 119.0° | 120.0° |
| C15 | N17 | H27 | 120.5° | 119.9° |
| N17 | C18 | C19 | 109.5° | 109.5° |
| N17 | C18 | H21 | 109.4° | 109.5° |
| N17 | C18 | H22 | 109.4° | 109.5° |
| C18 | N17 | H27 | 120.5° | 120.1° |
| C18 | C19 | C20 | 113.0° | 117.5° |
| C18 | C19 | C21 | 114.0° | 117.5° |
| C19 | C18 | H21 | 109.5° | 109.5° |
| C19 | C18 | H22 | 109.5° | 109.5° |
| C18 | C19 | H23 | 119.0° | 115.5° |
| C20 | C19 | C21 | 60.1° | 60.0° |
| C19 | C20 | C21 | 60.0° | 60.0° |
| C19 | C20 | H4 | 120.0° | 117.5° |
| C19 | C20 | H5 | 120.0° | 117.5° |
| C20 | C19 | H23 | 118.6° | 117.5° |
| C19 | C21 | C20 | 59.9° | 60.0° |
| C19 | C21 | H6 | 120.0° | 117.5° |
| C19 | C21 | H7 | 120.0° | 117.5° |
| C21 | C19 | H23 | 118.6° | 117.5° |
| C21 | C20 | H4 | 120.0° | 117.5° |
| C21 | C20 | H5 | 120.0° | 117.4° |
| C20 | C21 | H6 | 120.0° | 117.5° |
| C20 | C21 | H7 | 120.0° | 117.5° |
| H2 | C13 | H3 | 109.5° | 109.8° |
| H4 | C20 | H5 | 109.5° | 115.6° |
| H6 | C21 | H7 | 109.5° | 115.5° |
| H8 | C01 | H9 | 109.4° | 109.5° |
| H8 | C01 | H10 | 109.5° | 109.4° |
| H9 | C01 | H10 | 109.5° | 109.5° |
| H12 | C03 | H13 | 109.5° | 109.5° |
| H14 | C06 | H15 | 109.5° | 109.5° |
| H14 | C06 | H16 | 109.4° | 109.5° |
| H15 | C06 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.5° | 115.6° |
| H19 | C12 | H20 | 109.5° | 115.5° |
| H21 | C18 | H22 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C05 | C13 | C07 | 97.4° | 120.1° |
| C06 | C05 | C13 | N04 | 101.0° | 119.9° |
| C06 | C05 | C13 | N14 | 175.5° | 66.1° |
| C06 | C05 | C07 | N04 | 101.4° | 120.1° |
| C06 | C05 | C07 | O08 | 79.9° | 95.0° |
| C06 | C05 | C07 | N09 | 103.0° | 85.0° |
| C06 | C05 | N04 | C03 | 170.6° | 56.8° |
| C06 | C05 | C13 | H2 | 66.3° | 174.2° |
| C06 | C05 | C13 | H3 | 57.2° | 53.6° |
| C05 | C06 | H14 | H15 | 120.0° | 120.0° |
| C05 | C06 | H14 | H16 | 120.0° | 120.1° |
| C05 | C06 | H15 | H16 | 120.0° | 120.0° |
| C06 | C05 | N04 | H24 | 51.6° | 67.4° |
| C05 | C13 | N14 | H2 | 118.3° | 119.7° |
| C05 | C13 | N14 | H3 | 118.3° | 119.7° |
| C13 | C05 | C07 | N04 | 161.0° | 119.9° |
| C13 | C05 | C07 | O08 | 177.5° | 25.0° |
| C13 | C05 | C07 | N09 | 5.4° | 155.0° |
| C13 | C05 | N04 | C03 | 71.5° | 63.1° |
| C05 | C13 | N14 | C15 | 118.1° | 128.8° |
| C05 | C13 | N14 | C02 | 58.5° | 51.2° |
| C05 | C13 | H2 | H3 | 124.8° | 120.5° |
| C13 | C05 | C06 | H14 | 180.0° | 60.0° |
| C13 | C05 | C06 | H15 | 60.0° | 180.0° |
| C13 | C05 | C06 | H16 | 60.0° | 60.0° |
| C13 | C05 | N04 | H24 | 47.5° | 172.7° |
| N14 | C13 | C05 | C07 | 87.2° | 173.8° |
| N14 | C13 | C05 | N04 | 74.5° | 53.8° |
| C13 | N14 | C15 | C02 | 176.2° | 180.0° |
| C13 | N14 | C15 | O16 | 0.8° | 174.4° |
| C13 | N14 | C02 | C01 | 72.1° | 170.9° |
| C13 | N14 | C02 | C03 | 51.5° | 51.2° |
| C13 | N14 | C15 | N17 | 179.7° | 5.6° |
| N14 | C13 | H2 | H3 | 124.7° | 120.5° |
| C13 | N14 | C02 | H11 | 169.4° | 68.6° |
| C05 | C07 | O08 | N09 | 177.0° | 180.0° |
| C05 | C07 | N09 | C10 | 178.7° | 180.0° |
| C07 | C05 | N04 | C03 | 90.0° | 177.0° |
| C07 | C05 | C13 | H2 | 31.1° | 54.1° |
| C07 | C05 | C13 | H3 | 154.5° | 66.5° |
| C07 | C05 | C06 | H14 | 59.6° | 60.0° |
| C07 | C05 | C06 | H15 | 179.6° | 60.0° |
| C07 | C05 | C06 | H16 | 60.4° | 180.0° |
| C07 | C05 | N04 | H24 | 151.0° | 52.7° |
| C05 | C07 | N09 | H26 | 1.3° | 0.0° |
| N04 | C05 | C07 | O08 | 21.6° | 144.9° |
| N04 | C05 | C07 | N09 | 155.6° | 35.1° |
| C05 | N04 | C03 | H24 | 119.0° | 124.2° |
| C05 | N04 | C03 | C02 | 51.5° | 63.1° |
| N04 | C05 | C13 | H2 | 167.2° | 65.9° |
| N04 | C05 | C13 | H3 | 43.8° | 173.5° |
| C05 | N04 | C03 | H12 | 172.0° | 177.0° |
| C05 | N04 | C03 | H13 | 69.0° | 56.9° |
| N04 | C05 | C06 | H14 | 62.0° | 179.9° |
| N04 | C05 | C06 | H15 | 58.0° | 60.1° |
| N04 | C05 | C06 | H16 | 178.0° | 59.8° |
| O08 | C07 | N09 | C10 | 1.6° | 0.0° |
| O08 | C07 | N09 | H26 | 178.4° | 180.0° |
| C07 | N09 | C10 | H26 | 180.0° | 180.0° |
| C07 | N09 | C10 | C12 | 152.6° | 155.0° |
| C07 | N09 | C10 | C11 | 86.6° | 136.4° |
| C07 | N09 | C10 | H1 | 62.2° | 9.3° |
| N09 | C10 | C12 | C11 | 105.8° | 107.5° |
| N09 | C10 | C12 | H1 | 145.8° | 145.1° |
| N09 | C10 | C11 | H1 | 149.2° | 145.0° |
| N09 | C10 | C11 | H17 | 7.1° | 0.0° |
| N09 | C10 | C11 | H18 | 148.2° | 145.0° |
| N09 | C10 | C12 | H19 | 144.8° | 145.0° |
| N09 | C10 | C12 | H20 | 3.7° | 0.1° |
| N04 | C03 | C02 | N14 | 46.3° | 53.8° |
| N04 | C03 | C02 | C01 | 78.4° | 173.5° |
| N04 | C03 | C02 | H12 | 120.5° | 120.0° |
| N04 | C03 | C02 | H13 | 120.5° | 120.0° |
| N04 | C03 | C02 | H11 | 164.9° | 66.1° |
| N04 | C03 | H12 | H13 | 118.4° | 120.1° |
| C12 | C10 | C11 | H1 | 108.4° | 107.5° |
| C10 | C12 | C11 | H19 | 109.4° | 107.5° |
| C10 | C12 | C11 | H20 | 109.4° | 107.4° |
| C12 | C10 | C11 | H17 | 109.4° | 107.5° |
| C12 | C10 | C11 | H18 | 109.4° | 107.5° |
| C10 | C12 | H19 | H20 | 144.8° | 145.6° |
| C12 | C10 | N09 | H26 | 27.4° | 24.9° |
| C10 | C11 | H17 | H18 | 144.8° | 145.6° |
| C11 | C10 | N09 | H26 | 93.4° | 43.7° |
| C12 | C11 | H17 | H18 | 144.9° | 145.8° |
| C11 | C12 | H19 | H20 | 144.8° | 145.7° |
| N14 | C15 | O16 | N17 | 178.9° | 180.0° |
| C15 | N14 | C02 | C01 | 111.4° | 9.1° |
| C15 | N14 | C02 | C03 | 125.0° | 128.8° |
| N14 | C15 | N17 | C18 | 179.1° | 174.9° |
| C15 | N14 | C13 | H2 | 0.2° | 111.5° |
| C15 | N14 | C13 | H3 | 123.6° | 9.1° |
| C15 | N14 | C02 | H11 | 7.1° | 111.4° |
| N14 | C15 | N17 | H27 | 0.9° | 5.0° |
| C02 | N14 | C15 | O16 | 176.9° | 5.6° |
| N14 | C02 | C01 | C03 | 124.7° | 119.0° |
| N14 | C02 | C01 | H11 | 118.9° | 120.6° |
| N14 | C02 | C03 | H11 | 118.6° | 119.9° |
| C02 | N14 | C15 | N17 | 4.1° | 174.4° |
| C02 | N14 | C13 | H2 | 176.8° | 68.5° |
| C02 | N14 | C13 | H3 | 59.8° | 170.9° |
| N14 | C02 | C01 | H8 | 180.0° | 171.1° |
| N14 | C02 | C01 | H9 | 60.0° | 68.9° |
| N14 | C02 | C01 | H10 | 60.0° | 51.2° |
| N14 | C02 | C03 | H12 | 166.8° | 173.8° |
| N14 | C02 | C03 | H13 | 74.3° | 66.1° |
| O16 | C15 | N17 | C18 | 0.3° | 5.1° |
| O16 | C15 | N17 | H27 | 179.8° | 174.9° |
| C01 | C02 | C03 | H11 | 116.7° | 120.4° |
| C02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H10 | 120.0° | 120.0° |
| C02 | C01 | H9 | H10 | 120.0° | 120.1° |
| C01 | C02 | C03 | H12 | 42.1° | 66.5° |
| C01 | C02 | C03 | H13 | 161.0° | 53.5° |
| C03 | C02 | C01 | H8 | 55.3° | 52.1° |
| C03 | C02 | C01 | H9 | 175.3° | 172.1° |
| C03 | C02 | C01 | H10 | 64.7° | 67.8° |
| C02 | C03 | H12 | H13 | 118.4° | 120.0° |
| C02 | C03 | N04 | H24 | 67.6° | 172.7° |
| C15 | N17 | C18 | H27 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 165.9° | 180.0° |
| C15 | N17 | C18 | H21 | 45.9° | 60.0° |
| C15 | N17 | C18 | H22 | 74.1° | 60.0° |
| N17 | C18 | C19 | H21 | 120.0° | 120.0° |
| N17 | C18 | C19 | H22 | 120.0° | 120.0° |
| N17 | C18 | C19 | C20 | 82.8° | 175.0° |
| N17 | C18 | C19 | C21 | 149.0° | 116.4° |
| N17 | C18 | H21 | H22 | 120.0° | 120.0° |
| N17 | C18 | C19 | H23 | 63.3° | 29.3° |
| C18 | C19 | C20 | C21 | 105.4° | 107.5° |
| C18 | C19 | C20 | H23 | 146.3° | 145.0° |
| C18 | C19 | C21 | H23 | 147.9° | 145.0° |
| C18 | C19 | C20 | H4 | 4.1° | 145.0° |
| C18 | C19 | C20 | H5 | 145.2° | 0.1° |
| C18 | C19 | C21 | H6 | 146.8° | 0.0° |
| C18 | C19 | C21 | H7 | 5.7° | 145.0° |
| C19 | C18 | H21 | H22 | 120.0° | 120.0° |
| C19 | C18 | N17 | H27 | 14.1° | 0.0° |
| C20 | C19 | C21 | H23 | 108.4° | 107.5° |
| C19 | C20 | C21 | H4 | 109.4° | 107.5° |
| C19 | C20 | C21 | H5 | 109.5° | 107.5° |
| C19 | C20 | H4 | H5 | 144.7° | 145.8° |
| C20 | C19 | C21 | H6 | 109.5° | 107.5° |
| C20 | C19 | C21 | H7 | 109.4° | 107.4° |
| C20 | C19 | C18 | H21 | 157.2° | 55.0° |
| C20 | C19 | C18 | H22 | 37.2° | 65.0° |
| C19 | C21 | H6 | H7 | 144.8° | 145.8° |
| C21 | C19 | C18 | H21 | 91.1° | 123.6° |
| C21 | C19 | C18 | H22 | 29.0° | 3.7° |
| C21 | C20 | H4 | H5 | 144.7° | 145.6° |
| C20 | C21 | H6 | H7 | 144.8° | 145.6° |
| H1 | C10 | C11 | H17 | 142.2° | 145.0° |
| H1 | C10 | C11 | H18 | 1.0° | 0.0° |
| H1 | C10 | C12 | H19 | 1.0° | 0.1° |
| H1 | C10 | C12 | H20 | 142.1° | 145.1° |
| H1 | C10 | N09 | H26 | 117.9° | 170.7° |
| H4 | C20 | C21 | H6 | 141.1° | 145.0° |
| H4 | C20 | C21 | H7 | 0.0° | 0.0° |
| H4 | C20 | C19 | H23 | 142.2° | 0.0° |
| H5 | C20 | C21 | H6 | 0.0° | 0.0° |
| H5 | C20 | C21 | H7 | 141.1° | 144.9° |
| H5 | C20 | C19 | H23 | 1.1° | 145.1° |
| H6 | C21 | C19 | H23 | 1.1° | 145.0° |
| H7 | C21 | C19 | H23 | 142.2° | 0.1° |
| H8 | C01 | H9 | H10 | 120.0° | 119.9° |
| H8 | C01 | C02 | H11 | 61.1° | 68.3° |
| H9 | C01 | C02 | H11 | 58.9° | 51.6° |
| H10 | C01 | C02 | H11 | 178.9° | 171.8° |
| H11 | C02 | C03 | H12 | 74.6° | 53.9° |
| H11 | C02 | C03 | H13 | 44.4° | 173.9° |
| H12 | C03 | N04 | H24 | 53.0° | 52.7° |
| H13 | C03 | N04 | H24 | 171.9° | 67.4° |
| H14 | C06 | H15 | H16 | 120.0° | 120.0° |
| H17 | C11 | C12 | H19 | 141.2° | 145.0° |
| H17 | C11 | C12 | H20 | 0.0° | 0.0° |
| H18 | C11 | C12 | H19 | 0.0° | 0.0° |
| H18 | C11 | C12 | H20 | 141.2° | 145.1° |
| H21 | C18 | C19 | H23 | 56.7° | 90.8° |
| H21 | C18 | N17 | H27 | 134.0° | 120.0° |
| H22 | C18 | C19 | H23 | 176.7° | 149.3° |
| H22 | C18 | N17 | H27 | 105.9° | 120.0° |
