78D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C30 | C15 | sing | 1.51Å | 1.53Å | |
| C29 | C23 | sing | 1.53Å | 1.54Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| C15 | O5 | doub | 1.21Å | 1.23Å | |
| C21 | C20 | doub | 1.33Å | 1.34Å | |
| C20 | C19 | sing | 1.47Å | 1.44Å | |
| C19 | C18 | doub | 1.33Å | 1.34Å | |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| O2 | C5 | doub | 1.21Å | 1.22Å | |
| N2 | N1 | sing | 1.45Å | 1.41Å | |
| N2 | C4 | sing | 1.47Å | 1.48Å | |
| C16 | O1 | sing | 1.45Å | 1.43Å | |
| C5 | O1 | sing | 1.34Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.53Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C1 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| N2 | H1 | sing | 1.01Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.08Å | 1.08Å | |
| C22 | H31 | sing | 1.09Å | 1.10Å | |
| C22 | H32 | sing | 1.09Å | 1.10Å | |
| C23 | H33 | sing | 1.09Å | 1.10Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C29 | H40 | sing | 1.09Å | 1.10Å | |
| C30 | H41 | sing | 1.09Å | 1.10Å | |
| C30 | H42 | sing | 1.09Å | 1.10Å | |
| C15 | OXT | sing | 1.34Å | 1.34Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| N1 | H5 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C15 | 112.1° | 109.5° |
| C30 | C29 | C23 | 115.3° | 109.5° |
| C30 | C29 | H39 | 108.0° | 109.5° |
| C30 | C29 | H40 | 108.0° | 109.5° |
| C29 | C30 | H41 | 108.8° | 109.5° |
| C29 | C30 | H42 | 108.8° | 109.5° |
| C30 | C15 | O5 | 119.6° | 120.0° |
| C15 | C30 | H41 | 108.8° | 109.5° |
| C15 | C30 | H42 | 108.8° | 109.4° |
| C30 | C15 | OXT | 116.7° | 120.0° |
| C29 | C23 | C22 | 113.4° | 109.5° |
| C29 | C23 | H33 | 108.5° | 109.4° |
| C29 | C23 | H34 | 108.5° | 109.5° |
| C23 | C29 | H39 | 108.0° | 109.4° |
| C23 | C29 | H40 | 108.0° | 109.5° |
| C23 | C22 | C21 | 110.8° | 109.5° |
| C23 | C22 | H31 | 109.1° | 109.5° |
| C23 | C22 | H32 | 109.1° | 109.5° |
| C22 | C23 | H33 | 108.5° | 109.5° |
| C22 | C23 | H34 | 108.5° | 109.5° |
| C22 | C21 | C20 | 123.2° | 120.0° |
| C22 | C21 | H27 | 118.4° | 120.0° |
| C21 | C22 | H31 | 109.1° | 109.5° |
| C21 | C22 | H32 | 109.1° | 109.4° |
| O5 | C15 | OXT | 123.7° | 120.0° |
| C21 | C20 | C19 | 123.0° | 120.0° |
| C21 | C20 | H26 | 118.5° | 120.0° |
| C20 | C21 | H27 | 118.4° | 120.0° |
| C20 | C19 | C18 | 122.3° | 120.0° |
| C20 | C19 | H18 | 118.8° | 120.0° |
| C19 | C20 | H26 | 118.5° | 120.0° |
| C19 | C18 | C17 | 123.3° | 120.0° |
| C19 | C18 | H9 | 118.4° | 120.0° |
| C18 | C19 | H18 | 118.8° | 120.0° |
| C18 | C17 | C16 | 112.3° | 109.5° |
| C17 | C18 | H9 | 118.3° | 120.0° |
| C18 | C17 | H12 | 108.8° | 109.5° |
| C18 | C17 | H13 | 108.8° | 109.4° |
| C17 | C16 | O1 | 112.7° | 109.5° |
| C17 | C16 | H6 | 108.7° | 109.5° |
| C17 | C16 | H7 | 108.6° | 109.5° |
| C16 | C17 | H12 | 108.7° | 109.5° |
| C16 | C17 | H13 | 108.8° | 109.5° |
| O2 | C5 | O1 | 125.6° | 120.0° |
| O2 | C5 | C4 | 123.2° | 119.9° |
| N1 | N2 | C4 | 113.6° | 111.1° |
| N2 | N1 | C3 | 115.1° | 111.1° |
| N1 | N2 | H1 | 108.4° | 111.0° |
| N2 | N1 | H5 | 108.1° | 111.0° |
| N2 | C4 | C5 | 112.0° | 109.5° |
| N2 | C4 | C1 | 112.8° | 109.4° |
| C4 | N2 | H1 | 108.4° | 111.0° |
| N2 | C4 | H4 | 108.2° | 109.5° |
| C16 | O1 | C5 | 121.7° | 117.0° |
| O1 | C16 | H6 | 108.7° | 109.5° |
| O1 | C16 | H7 | 108.7° | 109.5° |
| O1 | C5 | C4 | 111.1° | 120.0° |
| C5 | C4 | C1 | 108.8° | 109.5° |
| C5 | C4 | H4 | 107.6° | 109.5° |
| N1 | C3 | C2 | 109.8° | 109.3° |
| N1 | C3 | H21 | 109.4° | 109.5° |
| N1 | C3 | H22 | 109.4° | 109.5° |
| C3 | N1 | H5 | 108.1° | 111.0° |
| C4 | C1 | C2 | 112.0° | 109.1° |
| C1 | C4 | H4 | 107.2° | 109.5° |
| C4 | C1 | H19 | 108.8° | 109.5° |
| C4 | C1 | H20 | 108.9° | 109.5° |
| C3 | C2 | C1 | 109.7° | 109.1° |
| C3 | C2 | H2 | 109.4° | 109.5° |
| C3 | C2 | H3 | 109.4° | 109.6° |
| C2 | C3 | H21 | 109.4° | 109.5° |
| C2 | C3 | H22 | 109.4° | 109.5° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.4° | 109.5° |
| C2 | C1 | H19 | 108.9° | 109.6° |
| C2 | C1 | H20 | 108.8° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.6° |
| H6 | C16 | H7 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.4° | 109.6° |
| H21 | C3 | H22 | 109.5° | 109.5° |
| H31 | C22 | H32 | 109.5° | 109.5° |
| H33 | C23 | H34 | 109.5° | 109.4° |
| H39 | C29 | H40 | 109.5° | 109.5° |
| H41 | C30 | H42 | 109.5° | 109.5° |
| C15 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C15 | H41 | 120.4° | 120.0° |
| C29 | C30 | C15 | H42 | 120.4° | 120.0° |
| C30 | C29 | C23 | H39 | 120.8° | 120.0° |
| C30 | C29 | C23 | H40 | 120.9° | 120.0° |
| C30 | C29 | C23 | C22 | 173.6° | 180.0° |
| C29 | C30 | C15 | O5 | 79.9° | 0.0° |
| C30 | C29 | C23 | H33 | 53.1° | 60.0° |
| C30 | C29 | C23 | H34 | 65.8° | 60.0° |
| C30 | C29 | H39 | H40 | 117.4° | 120.0° |
| C29 | C30 | H41 | H42 | 118.8° | 120.0° |
| C29 | C30 | C15 | OXT | 100.2° | 180.0° |
| C15 | C30 | C29 | C23 | 31.4° | 180.0° |
| C30 | C15 | O5 | OXT | 179.9° | 180.0° |
| C15 | C30 | C29 | H39 | 152.2° | 60.1° |
| C15 | C30 | C29 | H40 | 89.5° | 60.0° |
| C15 | C30 | H41 | H42 | 118.8° | 120.0° |
| C30 | C15 | OXT | HXT | 179.9° | 180.0° |
| C29 | C23 | C22 | H33 | 120.6° | 120.0° |
| C29 | C23 | C22 | H34 | 120.6° | 120.0° |
| C29 | C23 | C22 | C21 | 167.0° | 180.0° |
| C29 | C23 | C22 | H31 | 46.9° | 60.0° |
| C29 | C23 | C22 | H32 | 72.7° | 60.0° |
| C29 | C23 | H33 | H34 | 118.2° | 120.0° |
| C23 | C29 | H39 | H40 | 117.3° | 120.0° |
| C23 | C29 | C30 | H41 | 151.8° | 60.0° |
| C23 | C29 | C30 | H42 | 89.0° | 60.1° |
| C23 | C22 | C21 | H31 | 120.2° | 120.1° |
| C23 | C22 | C21 | H32 | 120.2° | 120.0° |
| C23 | C22 | C21 | C20 | 141.5° | 125.0° |
| C23 | C22 | C21 | H27 | 38.5° | 55.0° |
| C23 | C22 | H31 | H32 | 119.4° | 120.0° |
| C22 | C23 | H33 | H34 | 118.2° | 120.0° |
| C22 | C23 | C29 | H39 | 65.6° | 60.0° |
| C22 | C23 | C29 | H40 | 52.8° | 60.0° |
| C22 | C21 | C20 | H27 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 179.9° | 180.0° |
| C22 | C21 | C20 | H26 | 0.1° | 0.0° |
| C21 | C22 | H31 | H32 | 119.4° | 119.9° |
| C21 | C22 | C23 | H33 | 72.4° | 60.0° |
| C21 | C22 | C23 | H34 | 46.5° | 60.0° |
| O5 | C15 | C30 | H41 | 40.5° | 120.0° |
| O5 | C15 | C30 | H42 | 159.7° | 120.0° |
| O5 | C15 | OXT | HXT | 0.0° | 0.0° |
| C21 | C20 | C19 | H26 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 179.5° | 180.0° |
| C21 | C20 | C19 | H18 | 0.4° | 0.0° |
| C20 | C21 | C22 | H31 | 98.3° | 115.0° |
| C20 | C21 | C22 | H32 | 21.3° | 5.0° |
| C20 | C19 | C18 | H18 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 179.9° | 180.0° |
| C20 | C19 | C18 | H9 | 0.1° | 0.1° |
| C19 | C20 | C21 | H27 | 0.1° | 0.0° |
| C19 | C18 | C17 | H9 | 180.0° | 179.9° |
| C19 | C18 | C17 | C16 | 126.1° | 125.1° |
| C19 | C18 | C17 | H12 | 5.7° | 5.0° |
| C19 | C18 | C17 | H13 | 113.5° | 114.9° |
| C18 | C19 | C20 | H26 | 0.4° | 0.0° |
| C18 | C17 | C16 | H12 | 120.4° | 120.0° |
| C18 | C17 | C16 | H13 | 120.4° | 119.9° |
| C18 | C17 | C16 | O1 | 49.1° | 180.0° |
| C18 | C17 | C16 | H6 | 169.6° | 60.0° |
| C18 | C17 | C16 | H7 | 71.3° | 60.0° |
| C18 | C17 | H12 | H13 | 118.7° | 119.9° |
| C17 | C18 | C19 | H18 | 0.1° | 0.1° |
| C17 | C16 | O1 | H6 | 120.5° | 120.0° |
| C17 | C16 | O1 | H7 | 120.5° | 120.1° |
| C17 | C16 | O1 | C5 | 53.6° | 180.0° |
| C17 | C16 | H6 | H7 | 118.5° | 120.0° |
| C16 | C17 | C18 | H9 | 53.9° | 55.0° |
| C16 | C17 | H12 | H13 | 118.7° | 120.1° |
| O2 | C5 | C4 | N2 | 32.8° | 20.0° |
| O2 | C5 | O1 | C16 | 0.0° | 0.0° |
| O2 | C5 | O1 | C4 | 179.3° | 180.0° |
| O2 | C5 | C4 | C1 | 92.5° | 99.9° |
| O2 | C5 | C4 | H4 | 151.6° | 140.1° |
| N1 | N2 | C4 | H1 | 120.6° | 124.0° |
| N1 | N2 | C4 | C5 | 170.8° | 180.0° |
| N2 | N1 | C3 | H5 | 120.8° | 124.0° |
| N1 | N2 | C4 | C1 | 47.7° | 60.0° |
| N2 | N1 | C3 | C2 | 59.1° | 60.0° |
| N1 | N2 | C4 | H4 | 70.8° | 60.0° |
| N2 | N1 | C3 | H21 | 179.1° | 59.9° |
| N2 | N1 | C3 | H22 | 61.0° | 180.0° |
| N2 | C4 | C5 | O1 | 147.8° | 160.0° |
| N2 | C4 | C5 | C1 | 125.4° | 119.9° |
| N2 | C4 | C5 | H4 | 118.8° | 120.1° |
| C4 | N2 | N1 | C3 | 55.4° | 62.0° |
| N2 | C4 | C1 | H4 | 119.1° | 120.0° |
| N2 | C4 | C1 | C2 | 46.5° | 57.7° |
| N2 | C4 | C1 | H19 | 73.9° | 177.6° |
| N2 | C4 | C1 | H20 | 166.9° | 62.2° |
| C4 | N2 | N1 | H5 | 65.4° | 62.0° |
| C16 | O1 | C5 | C4 | 179.3° | 180.0° |
| O1 | C16 | H6 | H7 | 118.5° | 120.0° |
| O1 | C16 | C17 | H12 | 71.3° | 60.0° |
| O1 | C16 | C17 | H13 | 169.5° | 60.1° |
| O1 | C5 | C4 | C1 | 86.8° | 80.1° |
| O1 | C5 | C4 | H4 | 29.0° | 39.9° |
| C5 | O1 | C16 | H6 | 66.9° | 60.0° |
| C5 | O1 | C16 | H7 | 174.1° | 60.0° |
| C5 | C4 | C1 | H4 | 116.0° | 120.0° |
| C5 | C4 | C1 | C2 | 171.4° | 177.7° |
| C5 | C4 | N2 | H1 | 50.2° | 56.0° |
| C5 | C4 | C1 | H19 | 51.0° | 62.4° |
| C5 | C4 | C1 | H20 | 68.2° | 57.8° |
| N1 | C3 | C2 | H21 | 120.0° | 119.9° |
| N1 | C3 | C2 | H22 | 120.1° | 120.0° |
| N1 | C3 | C2 | C1 | 55.4° | 57.7° |
| C3 | N1 | N2 | H1 | 65.2° | 62.0° |
| N1 | C3 | C2 | H2 | 64.6° | 177.6° |
| N1 | C3 | C2 | H3 | 175.4° | 62.2° |
| N1 | C3 | H21 | H22 | 119.9° | 120.1° |
| C4 | C1 | C2 | C3 | 50.4° | 56.6° |
| C4 | C1 | C2 | H19 | 120.4° | 119.9° |
| C4 | C1 | C2 | H20 | 120.4° | 119.9° |
| C1 | C4 | N2 | H1 | 72.9° | 64.0° |
| C4 | C1 | C2 | H2 | 69.7° | 176.5° |
| C4 | C1 | C2 | H3 | 170.4° | 63.3° |
| C4 | C1 | H19 | H20 | 118.8° | 120.2° |
| C3 | C2 | C1 | H2 | 120.1° | 119.9° |
| C3 | C2 | C1 | H3 | 120.0° | 119.9° |
| C3 | C2 | H2 | H3 | 119.9° | 120.2° |
| C3 | C2 | C1 | H19 | 70.0° | 176.6° |
| C3 | C2 | C1 | H20 | 170.8° | 63.2° |
| C2 | C3 | H21 | H22 | 119.9° | 120.1° |
| C2 | C3 | N1 | H5 | 61.8° | 64.0° |
| C1 | C2 | H2 | H3 | 119.9° | 120.1° |
| C2 | C1 | C4 | H4 | 72.5° | 62.3° |
| C2 | C1 | H19 | H20 | 118.8° | 120.2° |
| C1 | C2 | C3 | H21 | 175.5° | 62.2° |
| C1 | C2 | C3 | H22 | 64.6° | 177.7° |
| H1 | N2 | C4 | H4 | 168.6° | 176.0° |
| H1 | N2 | N1 | H5 | 173.9° | 174.0° |
| H2 | C2 | C1 | H19 | 170.0° | 63.5° |
| H2 | C2 | C1 | H20 | 50.7° | 56.7° |
| H2 | C2 | C3 | H21 | 55.4° | 57.7° |
| H2 | C2 | C3 | H22 | 175.3° | 62.4° |
| H3 | C2 | C1 | H19 | 50.0° | 56.6° |
| H3 | C2 | C1 | H20 | 69.2° | 176.8° |
| H3 | C2 | C3 | H21 | 64.5° | 177.9° |
| H3 | C2 | C3 | H22 | 55.4° | 57.8° |
| H4 | C4 | C1 | H19 | 167.1° | 57.6° |
| H4 | C4 | C1 | H20 | 47.9° | 177.8° |
| H6 | C16 | C17 | H12 | 49.2° | 60.0° |
| H6 | C16 | C17 | H13 | 70.0° | 179.9° |
| H7 | C16 | C17 | H12 | 168.2° | 180.0° |
| H7 | C16 | C17 | H13 | 49.1° | 60.0° |
| H9 | C18 | C17 | H12 | 174.3° | 175.0° |
| H9 | C18 | C17 | H13 | 66.6° | 65.0° |
| H9 | C18 | C19 | H18 | 179.9° | 180.0° |
| H18 | C19 | C20 | H26 | 179.6° | 179.9° |
| H21 | C3 | N1 | H5 | 58.3° | 176.0° |
| H22 | C3 | N1 | H5 | 178.2° | 56.0° |
| H26 | C20 | C21 | H27 | 179.9° | 180.0° |
| H27 | C21 | C22 | H31 | 81.7° | 65.0° |
| H27 | C21 | C22 | H32 | 158.7° | 175.0° |
| H31 | C22 | C23 | H33 | 167.4° | 180.0° |
| H31 | C22 | C23 | H34 | 73.7° | 60.0° |
| H32 | C22 | C23 | H33 | 47.8° | 60.0° |
| H32 | C22 | C23 | H34 | 166.7° | 180.0° |
| H33 | C23 | C29 | H39 | 173.9° | 180.0° |
| H33 | C23 | C29 | H40 | 67.8° | 60.1° |
| H34 | C23 | C29 | H39 | 55.0° | 60.0° |
| H34 | C23 | C29 | H40 | 173.3° | 180.0° |
| H39 | C29 | C30 | H41 | 87.4° | 60.0° |
| H39 | C29 | C30 | H42 | 31.8° | 180.0° |
| H40 | C29 | C30 | H41 | 30.9° | 180.0° |
| H40 | C29 | C30 | H42 | 150.1° | 60.0° |
| H41 | C30 | C15 | OXT | 139.4° | 60.0° |
| H42 | C30 | C15 | OXT | 20.2° | 60.0° |
