58B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N01 | C02 | sing | 1.47Å | 1.42Å | |
| O15 | C04 | doub | 1.21Å | 1.22Å | |
| O13 | C12 | doub | 1.21Å | 1.25Å | |
| C02 | C04 | sing | 1.51Å | 1.51Å | |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C04 | N05 | sing | 1.35Å | 1.41Å | |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C12 | O14 | sing | 1.34Å | 1.25Å | |
| N05 | C06 | sing | 1.47Å | 1.42Å | |
| C06 | C10 | sing | 1.53Å | 1.52Å | |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| O09 | C07 | doub | 1.21Å | 1.21Å | |
| C07 | N08 | sing | 1.35Å | 1.42Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N01 | H3 | sing | 1.01Å | 1.00Å | |
| N01 | H4 | sing | 1.01Å | 1.00Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.09Å | 1.10Å | |
| N05 | H10 | sing | 0.97Å | 1.00Å | |
| C06 | H11 | sing | 1.09Å | 1.10Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| N08 | H13 | sing | 0.97Å | 1.00Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| O14 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C02 | C04 | 110.9° | 109.5° |
| N01 | C02 | C03 | 109.0° | 109.4° |
| C02 | N01 | H3 | 109.5° | 111.0° |
| C02 | N01 | H4 | 109.4° | 111.1° |
| N01 | C02 | H6 | 110.2° | 109.5° |
| O15 | C04 | C02 | 121.9° | 120.0° |
| O15 | C04 | N05 | 119.9° | 120.0° |
| O13 | C12 | C11 | 123.0° | 120.0° |
| O13 | C12 | O14 | 118.5° | 120.0° |
| C04 | C02 | C03 | 108.8° | 109.4° |
| C02 | C04 | N05 | 118.1° | 120.0° |
| C04 | C02 | H6 | 108.9° | 109.5° |
| C03 | C02 | H6 | 109.0° | 109.5° |
| C02 | C03 | H7 | 109.5° | 109.5° |
| C02 | C03 | H8 | 109.5° | 109.4° |
| C02 | C03 | H9 | 109.5° | 109.5° |
| C04 | N05 | C06 | 121.4° | 120.0° |
| C04 | N05 | H10 | 119.3° | 120.0° |
| C12 | C11 | C10 | 112.8° | 109.5° |
| C11 | C12 | O14 | 118.5° | 120.0° |
| C12 | C11 | H14 | 108.6° | 109.6° |
| C12 | C11 | H15 | 108.6° | 109.5° |
| C11 | C10 | C06 | 112.9° | 109.5° |
| C11 | C10 | H1 | 108.6° | 109.5° |
| C11 | C10 | H2 | 108.6° | 109.4° |
| C10 | C11 | H14 | 108.6° | 109.5° |
| C10 | C11 | H15 | 108.6° | 109.4° |
| C12 | O14 | H16 | 109.5° | 117.0° |
| N05 | C06 | C10 | 110.2° | 109.5° |
| N05 | C06 | C07 | 106.1° | 109.4° |
| C06 | N05 | H10 | 119.3° | 120.0° |
| N05 | C06 | H11 | 110.7° | 109.4° |
| C10 | C06 | C07 | 111.2° | 109.5° |
| C06 | C10 | H1 | 108.6° | 109.4° |
| C06 | C10 | H2 | 108.6° | 109.5° |
| C10 | C06 | H11 | 109.2° | 109.5° |
| C06 | C07 | O09 | 119.1° | 120.1° |
| C06 | C07 | N08 | 121.9° | 120.0° |
| C07 | C06 | H11 | 109.3° | 109.5° |
| O09 | C07 | N08 | 119.0° | 120.0° |
| C07 | N08 | H12 | 120.0° | 120.1° |
| C07 | N08 | H13 | 120.0° | 120.0° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | N01 | H4 | 109.5° | 111.0° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H7 | C03 | H9 | 109.5° | 109.5° |
| H8 | C03 | H9 | 109.4° | 109.4° |
| H12 | N08 | H13 | 120.0° | 119.9° |
| H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C02 | C04 | O15 | 1.9° | 19.9° |
| N01 | C02 | C04 | C03 | 119.8° | 120.0° |
| N01 | C02 | C04 | H6 | 121.5° | 120.1° |
| N01 | C02 | C03 | H6 | 120.3° | 120.1° |
| N01 | C02 | C04 | N05 | 178.5° | 160.0° |
| C02 | N01 | H3 | H4 | 120.0° | 124.0° |
| N01 | C02 | C03 | H7 | 180.0° | 60.0° |
| N01 | C02 | C03 | H8 | 60.0° | 180.0° |
| N01 | C02 | C03 | H9 | 60.0° | 60.1° |
| O15 | C04 | C02 | N05 | 179.6° | 179.9° |
| O15 | C04 | C02 | C03 | 118.0° | 100.0° |
| O15 | C04 | N05 | C06 | 0.5° | 0.1° |
| O15 | C04 | C02 | H6 | 123.4° | 140.0° |
| O15 | C04 | N05 | H10 | 179.5° | 180.0° |
| O13 | C12 | C11 | O14 | 179.9° | 179.9° |
| O13 | C12 | C11 | C10 | 163.2° | 0.1° |
| O13 | C12 | C11 | H14 | 76.3° | 120.0° |
| O13 | C12 | C11 | H15 | 42.7° | 120.1° |
| O13 | C12 | O14 | H16 | 0.0° | 0.1° |
| C04 | C02 | C03 | H6 | 118.6° | 120.0° |
| C02 | C04 | N05 | C06 | 179.9° | 180.0° |
| C04 | C02 | N01 | H3 | 180.0° | 64.0° |
| C04 | C02 | N01 | H4 | 60.0° | 60.0° |
| C04 | C02 | C03 | H7 | 58.9° | 60.0° |
| C04 | C02 | C03 | H8 | 178.9° | 60.0° |
| C04 | C02 | C03 | H9 | 61.1° | 180.0° |
| C02 | C04 | N05 | H10 | 0.2° | 0.1° |
| C03 | C02 | C04 | N05 | 61.7° | 80.1° |
| C03 | C02 | N01 | H3 | 60.2° | 176.0° |
| C03 | C02 | N01 | H4 | 179.7° | 60.0° |
| C02 | C03 | H7 | H8 | 120.0° | 120.0° |
| C02 | C03 | H7 | H9 | 120.0° | 120.0° |
| C02 | C03 | H8 | H9 | 120.0° | 120.0° |
| C04 | N05 | C06 | H10 | 180.0° | 179.9° |
| C04 | N05 | C06 | C10 | 109.9° | 154.9° |
| C04 | N05 | C06 | C07 | 129.5° | 85.0° |
| N05 | C04 | C02 | H6 | 57.0° | 39.9° |
| C04 | N05 | C06 | H11 | 11.0° | 35.0° |
| C12 | C11 | C10 | H14 | 120.5° | 120.1° |
| C12 | C11 | C10 | H15 | 120.5° | 120.0° |
| C12 | C11 | C10 | C06 | 148.2° | 180.0° |
| C12 | C11 | C10 | H1 | 91.3° | 60.0° |
| C12 | C11 | C10 | H2 | 27.7° | 60.0° |
| C12 | C11 | H14 | H15 | 118.5° | 120.0° |
| C11 | C12 | O14 | H16 | 179.9° | 180.0° |
| C10 | C11 | C12 | O14 | 16.9° | 180.0° |
| C11 | C10 | C06 | N05 | 95.1° | 65.0° |
| C11 | C10 | C06 | H1 | 120.5° | 120.0° |
| C11 | C10 | C06 | H2 | 120.5° | 120.0° |
| C11 | C10 | C06 | C07 | 147.5° | 175.0° |
| C11 | C10 | H1 | H2 | 118.4° | 120.0° |
| C11 | C10 | C06 | H11 | 26.7° | 55.0° |
| C10 | C11 | H14 | H15 | 118.5° | 119.9° |
| O14 | C12 | C11 | H14 | 103.6° | 59.9° |
| O14 | C12 | C11 | H15 | 137.4° | 60.0° |
| N05 | C06 | C10 | C07 | 117.4° | 120.0° |
| N05 | C06 | C10 | H11 | 121.8° | 120.0° |
| N05 | C06 | C07 | H11 | 119.4° | 120.0° |
| N05 | C06 | C07 | O09 | 127.6° | 0.0° |
| N05 | C06 | C07 | N08 | 51.4° | 179.9° |
| N05 | C06 | C10 | H1 | 25.5° | 175.0° |
| N05 | C06 | C10 | H2 | 144.4° | 55.0° |
| C10 | C06 | C07 | H11 | 120.7° | 120.0° |
| C10 | C06 | C07 | O09 | 112.6° | 120.0° |
| C10 | C06 | C07 | N08 | 68.5° | 60.0° |
| C06 | C10 | H1 | H2 | 118.4° | 120.0° |
| C10 | C06 | N05 | H10 | 70.1° | 25.0° |
| C06 | C10 | C11 | H14 | 27.7° | 59.9° |
| C06 | C10 | C11 | H15 | 91.3° | 60.0° |
| C06 | C07 | O09 | N08 | 179.0° | 180.0° |
| C07 | C06 | C10 | H1 | 92.0° | 55.0° |
| C07 | C06 | C10 | H2 | 27.0° | 64.9° |
| C07 | C06 | N05 | H10 | 50.5° | 95.1° |
| C06 | C07 | N08 | H12 | 178.9° | 0.0° |
| C06 | C07 | N08 | H13 | 1.0° | 179.9° |
| O09 | C07 | C06 | H11 | 8.2° | 120.0° |
| O09 | C07 | N08 | H12 | 0.0° | 180.0° |
| O09 | C07 | N08 | H13 | 180.0° | 0.1° |
| N08 | C07 | C06 | H11 | 170.8° | 60.0° |
| C07 | N08 | H12 | H13 | 180.0° | 179.9° |
| H1 | C10 | C06 | H11 | 147.3° | 65.1° |
| H1 | C10 | C11 | H14 | 148.2° | 179.9° |
| H1 | C10 | C11 | H15 | 29.2° | 60.0° |
| H2 | C10 | C06 | H11 | 93.8° | 175.0° |
| H2 | C10 | C11 | H14 | 92.8° | 60.1° |
| H2 | C10 | C11 | H15 | 148.2° | 180.0° |
| H3 | N01 | C02 | H6 | 59.3° | 56.0° |
| H4 | N01 | C02 | H6 | 60.7° | 180.0° |
| H6 | C02 | C03 | H7 | 59.7° | 179.9° |
| H6 | C02 | C03 | H8 | 60.3° | 60.0° |
| H6 | C02 | C03 | H9 | 179.7° | 60.0° |
| H7 | C03 | H8 | H9 | 120.0° | 120.0° |
| H10 | N05 | C06 | H11 | 169.0° | 144.9° |
