ELF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C6 | sing | 1.53Å | 1.50Å | |
| C27 | N4 | sing | 1.46Å | 1.53Å | |
| C6 | C13 | sing | 1.53Å | 1.46Å | |
| N4 | C15 | sing | 1.33Å | 1.55Å | |
| C13 | C25 | sing | 1.53Å | 1.44Å | |
| C15 | C25 | sing | 1.50Å | 1.61Å | |
| C15 | O4 | doub | 1.21Å | 1.19Å | |
| C25 | C17 | sing | 1.53Å | 1.59Å | |
| O3 | C24 | doub | 1.21Å | 1.18Å | |
| C17 | C11 | sing | 1.53Å | 1.54Å | |
| C11 | C24 | sing | 1.51Å | 1.51Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 1.01Å | 1.00Å | |
| N3 | H14 | sing | 1.01Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C27 | N4 | 113.1° | 110.5° |
| C27 | C6 | C13 | 108.7° | 108.7° |
| C27 | C6 | H1 | 109.7° | 109.6° |
| C27 | C6 | H2 | 109.7° | 109.7° |
| C6 | C27 | H10 | 108.5° | 109.3° |
| C6 | C27 | H11 | 108.6° | 109.3° |
| C27 | N4 | C15 | 116.2° | 124.1° |
| N4 | C27 | H10 | 108.6° | 109.3° |
| N4 | C27 | H11 | 108.6° | 109.3° |
| C27 | N4 | H15 | 121.9° | 117.9° |
| C6 | C13 | C25 | 111.9° | 108.4° |
| C13 | C6 | H1 | 109.7° | 109.6° |
| C13 | C6 | H2 | 109.6° | 109.6° |
| C6 | C13 | H4 | 108.8° | 109.6° |
| C6 | C13 | H5 | 108.8° | 109.7° |
| N4 | C15 | C25 | 117.3° | 123.5° |
| N4 | C15 | O4 | 121.7° | 118.3° |
| C15 | N4 | H15 | 121.9° | 118.0° |
| C13 | C25 | C15 | 114.5° | 109.9° |
| C13 | C25 | C17 | 109.3° | 109.4° |
| C25 | C13 | H4 | 108.9° | 109.7° |
| C25 | C13 | H5 | 108.9° | 109.7° |
| C13 | C25 | H9 | 109.6° | 109.4° |
| C25 | C15 | O4 | 120.9° | 118.2° |
| C15 | C25 | C17 | 108.2° | 109.4° |
| C15 | C25 | H9 | 107.5° | 109.4° |
| C25 | C17 | C11 | 115.1° | 109.5° |
| C25 | C17 | H6 | 108.1° | 109.4° |
| C25 | C17 | H7 | 108.0° | 109.5° |
| C17 | C25 | H9 | 107.6° | 109.4° |
| O3 | C24 | C11 | 118.0° | 120.0° |
| O3 | C24 | H8 | 121.0° | 120.0° |
| C17 | C11 | C24 | 110.0° | 109.5° |
| C17 | C11 | N3 | 111.2° | 109.5° |
| C17 | C11 | H3 | 109.0° | 109.5° |
| C11 | C17 | H6 | 108.1° | 109.5° |
| C11 | C17 | H7 | 108.1° | 109.5° |
| C24 | C11 | N3 | 107.2° | 109.5° |
| C24 | C11 | H3 | 109.4° | 109.5° |
| C11 | C24 | H8 | 121.0° | 120.0° |
| N3 | C11 | H3 | 110.0° | 109.5° |
| C11 | N3 | H12 | 109.5° | 111.0° |
| C11 | N3 | H14 | 109.5° | 111.0° |
| H1 | C6 | H2 | 109.5° | 109.6° |
| H4 | C13 | H5 | 109.5° | 109.7° |
| H6 | C17 | H7 | 109.4° | 109.5° |
| H10 | C27 | H11 | 109.5° | 109.2° |
| H12 | N3 | H14 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C27 | N4 | H10 | 120.5° | 120.3° |
| C6 | C27 | N4 | H11 | 120.6° | 120.3° |
| C27 | C6 | C13 | H1 | 119.9° | 119.8° |
| C27 | C6 | C13 | H2 | 119.9° | 119.9° |
| C6 | C27 | N4 | C15 | 24.1° | 19.0° |
| C27 | C6 | C13 | C25 | 71.9° | 67.6° |
| C27 | C6 | H1 | H2 | 120.3° | 120.5° |
| C27 | C6 | C13 | H4 | 167.7° | 172.7° |
| C27 | C6 | C13 | H5 | 48.4° | 52.2° |
| C6 | C27 | H10 | H11 | 118.4° | 119.5° |
| C6 | C27 | N4 | H15 | 155.9° | 160.9° |
| N4 | C27 | C6 | C13 | 59.9° | 50.7° |
| C27 | N4 | C15 | H15 | 180.0° | 179.9° |
| C27 | N4 | C15 | C25 | 1.1° | 2.2° |
| C27 | N4 | C15 | O4 | 179.0° | 177.8° |
| N4 | C27 | C6 | H1 | 60.0° | 170.5° |
| N4 | C27 | C6 | H2 | 179.8° | 69.1° |
| N4 | C27 | H10 | H11 | 118.4° | 119.5° |
| C6 | C13 | C25 | H4 | 120.4° | 119.7° |
| C6 | C13 | C25 | H5 | 120.4° | 119.7° |
| C6 | C13 | C25 | C15 | 44.4° | 48.9° |
| C6 | C13 | C25 | C17 | 165.9° | 169.0° |
| C13 | C6 | H1 | H2 | 120.3° | 120.3° |
| C6 | C13 | H4 | H5 | 118.9° | 120.5° |
| C6 | C13 | C25 | H9 | 76.4° | 71.2° |
| C13 | C6 | C27 | H10 | 60.6° | 69.5° |
| C13 | C6 | C27 | H11 | 179.5° | 171.0° |
| N4 | C15 | C25 | C13 | 8.6° | 17.6° |
| N4 | C15 | C25 | O4 | 179.9° | 180.0° |
| N4 | C15 | C25 | C17 | 130.7° | 137.7° |
| N4 | C15 | C25 | H9 | 113.4° | 102.5° |
| C15 | N4 | C27 | H10 | 96.4° | 101.2° |
| C15 | N4 | C27 | H11 | 144.7° | 139.4° |
| C13 | C25 | C15 | C17 | 122.1° | 120.1° |
| C13 | C25 | C15 | H9 | 122.0° | 120.1° |
| C13 | C25 | C15 | O4 | 171.3° | 162.5° |
| C13 | C25 | C17 | H9 | 118.9° | 119.8° |
| C13 | C25 | C17 | C11 | 59.6° | 65.4° |
| C25 | C13 | C6 | H1 | 48.0° | 172.7° |
| C25 | C13 | C6 | H2 | 168.2° | 52.3° |
| C25 | C13 | H4 | H5 | 118.9° | 120.6° |
| C13 | C25 | C17 | H6 | 61.3° | 174.6° |
| C13 | C25 | C17 | H7 | 179.6° | 54.6° |
| C15 | C25 | C17 | H9 | 115.8° | 119.8° |
| C15 | C25 | C17 | C11 | 175.2° | 174.2° |
| C15 | C25 | C13 | H4 | 164.8° | 168.6° |
| C15 | C25 | C13 | H5 | 75.9° | 70.8° |
| C15 | C25 | C17 | H6 | 64.0° | 54.2° |
| C15 | C25 | C17 | H7 | 54.3° | 65.8° |
| C25 | C15 | N4 | H15 | 178.9° | 177.8° |
| O4 | C15 | C25 | C17 | 49.2° | 42.4° |
| O4 | C15 | C25 | H9 | 66.7° | 77.4° |
| O4 | C15 | N4 | H15 | 1.0° | 2.2° |
| C25 | C17 | C11 | H6 | 120.9° | 119.9° |
| C25 | C17 | C11 | H7 | 120.8° | 120.1° |
| C25 | C17 | C11 | C24 | 178.5° | 174.9° |
| C25 | C17 | C11 | N3 | 59.9° | 65.1° |
| C25 | C17 | C11 | H3 | 61.5° | 54.9° |
| C17 | C25 | C13 | H4 | 73.7° | 71.3° |
| C17 | C25 | C13 | H5 | 45.6° | 49.3° |
| C25 | C17 | H6 | H7 | 117.4° | 120.0° |
| O3 | C24 | C11 | C17 | 93.7° | 120.0° |
| O3 | C24 | C11 | H8 | 180.0° | 179.9° |
| O3 | C24 | C11 | N3 | 145.3° | 0.1° |
| O3 | C24 | C11 | H3 | 26.1° | 119.9° |
| C17 | C11 | C24 | N3 | 121.0° | 120.0° |
| C17 | C11 | C24 | H3 | 119.8° | 120.0° |
| C17 | C11 | N3 | H3 | 120.9° | 120.0° |
| C11 | C17 | H6 | H7 | 117.4° | 120.0° |
| C17 | C11 | C24 | H8 | 86.3° | 60.0° |
| C11 | C17 | C25 | H9 | 59.3° | 54.4° |
| C17 | C11 | N3 | H12 | 180.0° | 176.0° |
| C17 | C11 | N3 | H14 | 60.0° | 60.0° |
| C24 | C11 | N3 | H3 | 118.8° | 120.0° |
| C24 | C11 | C17 | H6 | 60.6° | 65.1° |
| C24 | C11 | C17 | H7 | 57.7° | 54.9° |
| C24 | C11 | N3 | H12 | 59.7° | 64.0° |
| C24 | C11 | N3 | H14 | 60.3° | 60.0° |
| N3 | C11 | C17 | H6 | 179.2° | 54.9° |
| N3 | C11 | C17 | H7 | 60.9° | 174.9° |
| N3 | C11 | C24 | H8 | 34.7° | 180.0° |
| C11 | N3 | H12 | H14 | 120.0° | 124.0° |
| H1 | C6 | C13 | H4 | 72.4° | 52.9° |
| H1 | C6 | C13 | H5 | 168.4° | 67.6° |
| H1 | C6 | C27 | H10 | 179.5° | 50.2° |
| H1 | C6 | C27 | H11 | 60.6° | 69.2° |
| H2 | C6 | C13 | H4 | 47.8° | 67.4° |
| H2 | C6 | C13 | H5 | 71.4° | 172.1° |
| H2 | C6 | C27 | H10 | 59.3° | 170.7° |
| H2 | C6 | C27 | H11 | 59.6° | 51.2° |
| H3 | C11 | C17 | H6 | 59.4° | 174.9° |
| H3 | C11 | C17 | H7 | 177.7° | 65.1° |
| H3 | C11 | C24 | H8 | 153.9° | 60.0° |
| H3 | C11 | N3 | H12 | 59.1° | 56.0° |
| H3 | C11 | N3 | H14 | 179.1° | 180.0° |
| H4 | C13 | C25 | H9 | 44.0° | 48.5° |
| H5 | C13 | C25 | H9 | 163.3° | 169.1° |
| H6 | C17 | C25 | H9 | 179.8° | 65.6° |
| H7 | C17 | C25 | H9 | 61.5° | 174.4° |
| H10 | C27 | N4 | H15 | 83.6° | 78.8° |
| H11 | C27 | N4 | H15 | 35.4° | 40.6° |
