I77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | N14 | sing | 1.37Å | 1.40Å | |
| O16 | C13 | doub | 1.22Å | 1.20Å | |
| N14 | C13 | sing | 1.35Å | 1.45Å | |
| C13 | C12 | sing | 1.48Å | 1.52Å | |
| C12 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C11 | N10 | doub | 1.31Å | 1.32Å | Aromatic |
| C18 | C09 | doub | 1.39Å | 1.39Å | Aromatic |
| N10 | C09 | sing | 1.33Å | 1.31Å | Aromatic |
| C09 | C08 | sing | 1.48Å | 1.49Å | |
| C08 | N07 | doub | 1.33Å | 1.31Å | Aromatic |
| C08 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| N07 | C06 | sing | 1.31Å | 1.33Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C03 | doub | 1.40Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.40Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.52Å | |
| C02 | N01 | sing | 1.35Å | 1.44Å | |
| C02 | O19 | doub | 1.22Å | 1.19Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N14 | H141 | sing | 0.97Å | 1.00Å | |
| N15 | H1 | sing | 1.01Å | 1.00Å | |
| N15 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | N14 | C13 | 116.9° | 120.0° |
| N15 | N14 | H141 | 121.5° | 120.0° |
| N14 | N15 | H1 | 109.5° | 111.0° |
| N14 | N15 | H2 | 109.5° | 111.0° |
| O16 | C13 | N14 | 123.0° | 120.0° |
| O16 | C13 | C12 | 123.7° | 120.0° |
| N14 | C13 | C12 | 113.3° | 120.0° |
| C13 | N14 | H141 | 121.6° | 120.0° |
| C13 | C12 | C17 | 119.1° | 120.4° |
| C13 | C12 | C11 | 121.1° | 120.4° |
| C17 | C12 | C11 | 119.7° | 119.1° |
| C12 | C17 | C18 | 118.1° | 118.3° |
| C12 | C17 | H171 | 120.9° | 120.9° |
| C12 | C11 | N10 | 120.7° | 120.7° |
| C12 | C11 | H111 | 119.7° | 119.7° |
| C17 | C18 | C09 | 118.8° | 119.2° |
| C18 | C17 | H171 | 120.9° | 120.8° |
| C17 | C18 | H181 | 120.6° | 120.4° |
| C11 | N10 | C09 | 120.3° | 121.8° |
| N10 | C11 | H111 | 119.7° | 119.7° |
| C18 | C09 | N10 | 122.4° | 120.9° |
| C18 | C09 | C08 | 118.4° | 119.6° |
| C09 | C18 | H181 | 120.6° | 120.4° |
| N10 | C09 | C08 | 119.2° | 119.5° |
| C09 | C08 | N07 | 118.7° | 119.6° |
| C09 | C08 | C05 | 118.9° | 119.6° |
| N07 | C08 | C05 | 122.4° | 120.8° |
| C08 | N07 | C06 | 120.2° | 121.8° |
| C08 | C05 | C04 | 119.2° | 119.2° |
| C08 | C05 | H051 | 120.4° | 120.4° |
| N07 | C06 | C03 | 120.3° | 120.7° |
| N07 | C06 | H061 | 119.9° | 119.7° |
| C05 | C04 | C03 | 118.2° | 118.4° |
| C05 | C04 | H041 | 120.9° | 120.8° |
| C04 | C05 | H051 | 120.4° | 120.4° |
| C06 | C03 | C04 | 119.7° | 119.1° |
| C06 | C03 | C02 | 123.4° | 120.5° |
| C03 | C06 | H061 | 119.8° | 119.6° |
| C04 | C03 | C02 | 117.0° | 120.5° |
| C03 | C04 | H041 | 120.9° | 120.8° |
| C03 | C02 | N01 | 116.2° | 120.0° |
| C03 | C02 | O19 | 121.5° | 120.0° |
| N01 | C02 | O19 | 122.3° | 120.0° |
| C02 | N01 | H011 | 120.0° | 120.1° |
| C02 | N01 | H012 | 120.0° | 119.9° |
| H011 | N01 | H012 | 120.0° | 120.0° |
| H1 | N15 | H2 | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | N14 | C13 | O16 | 2.2° | 0.0° |
| N15 | N14 | C13 | H141 | 180.0° | 179.9° |
| N15 | N14 | C13 | C12 | 179.8° | 179.9° |
| N14 | N15 | H1 | H2 | 120.0° | 123.9° |
| O16 | C13 | N14 | C12 | 178.0° | 180.0° |
| O16 | C13 | C12 | C17 | 27.0° | 0.1° |
| O16 | C13 | C12 | C11 | 152.4° | 180.0° |
| O16 | C13 | N14 | H141 | 177.8° | 180.0° |
| N14 | C13 | C12 | C17 | 155.0° | 180.0° |
| N14 | C13 | C12 | C11 | 25.6° | 0.0° |
| C13 | N14 | N15 | H1 | 180.0° | 56.1° |
| C13 | N14 | N15 | H2 | 60.0° | 180.0° |
| C13 | C12 | C17 | C11 | 179.4° | 179.9° |
| C13 | C12 | C17 | C18 | 179.3° | 180.0° |
| C13 | C12 | C11 | N10 | 179.2° | 180.0° |
| C13 | C12 | C11 | H111 | 0.8° | 0.2° |
| C13 | C12 | C17 | H171 | 0.7° | 0.0° |
| C12 | C13 | N14 | H141 | 0.2° | 0.0° |
| C12 | C17 | C18 | H171 | 180.0° | 180.0° |
| C17 | C12 | C11 | N10 | 0.2° | 0.0° |
| C12 | C17 | C18 | C09 | 0.2° | 0.0° |
| C17 | C12 | C11 | H111 | 179.8° | 179.8° |
| C12 | C17 | C18 | H181 | 179.8° | 179.9° |
| C11 | C12 | C17 | C18 | 0.0° | 0.0° |
| C12 | C11 | N10 | H111 | 180.0° | 179.8° |
| C12 | C11 | N10 | C09 | 0.6° | 0.0° |
| C11 | C12 | C17 | H171 | 180.0° | 180.0° |
| C17 | C18 | C09 | H181 | 180.0° | 180.0° |
| C17 | C18 | C09 | N10 | 0.6° | 0.0° |
| C17 | C18 | C09 | C08 | 179.3° | 180.0° |
| C11 | N10 | C09 | C18 | 0.8° | 0.1° |
| C11 | N10 | C09 | C08 | 179.5° | 180.0° |
| C18 | C09 | N10 | C08 | 178.7° | 180.0° |
| C18 | C09 | C08 | N07 | 4.0° | 0.0° |
| C18 | C09 | C08 | C05 | 176.6° | 179.8° |
| C09 | C18 | C17 | H171 | 179.7° | 180.0° |
| N10 | C09 | C08 | N07 | 174.8° | 180.0° |
| N10 | C09 | C08 | C05 | 4.7° | 0.3° |
| C09 | N10 | C11 | H111 | 179.4° | 179.8° |
| N10 | C09 | C18 | H181 | 179.4° | 180.0° |
| C09 | C08 | N07 | C05 | 179.4° | 179.8° |
| C09 | C08 | N07 | C06 | 179.8° | 180.0° |
| C09 | C08 | C05 | C04 | 179.8° | 180.0° |
| C08 | C09 | C18 | H181 | 0.7° | 0.0° |
| C09 | C08 | C05 | H051 | 0.3° | 0.0° |
| N07 | C08 | C05 | C04 | 0.3° | 0.2° |
| C08 | N07 | C06 | C03 | 0.3° | 0.1° |
| N07 | C08 | C05 | H051 | 179.7° | 179.7° |
| C08 | N07 | C06 | H061 | 179.7° | 180.0° |
| C05 | C08 | N07 | C06 | 0.4° | 0.2° |
| C08 | C05 | C04 | H051 | 180.0° | 179.9° |
| C08 | C05 | C04 | C03 | 0.2° | 0.1° |
| C08 | C05 | C04 | H041 | 179.7° | 180.0° |
| N07 | C06 | C03 | H061 | 180.0° | 179.9° |
| N07 | C06 | C03 | C04 | 0.2° | 0.4° |
| N07 | C06 | C03 | C02 | 179.6° | 180.0° |
| C05 | C04 | C03 | C06 | 0.2° | 0.4° |
| C05 | C04 | C03 | H041 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.6° | 180.0° |
| C06 | C03 | C04 | C02 | 179.4° | 179.7° |
| C06 | C03 | C02 | N01 | 5.6° | 0.3° |
| C06 | C03 | C02 | O19 | 173.3° | 179.7° |
| C06 | C03 | C04 | H041 | 179.8° | 179.7° |
| C04 | C03 | C02 | N01 | 173.8° | 180.0° |
| C04 | C03 | C02 | O19 | 7.3° | 0.0° |
| C03 | C04 | C05 | H051 | 179.8° | 180.0° |
| C04 | C03 | C06 | H061 | 179.8° | 179.7° |
| C03 | C02 | N01 | O19 | 178.8° | 180.0° |
| C02 | C03 | C04 | H041 | 0.4° | 0.1° |
| C02 | C03 | C06 | H061 | 0.4° | 0.1° |
| C03 | C02 | N01 | H011 | 178.9° | 180.0° |
| C03 | C02 | N01 | H012 | 1.2° | 0.0° |
| C02 | N01 | H011 | H012 | 180.0° | 180.0° |
| O19 | C02 | N01 | H011 | 0.0° | 0.1° |
| O19 | C02 | N01 | H012 | 180.0° | 180.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.0° |
| H041 | C04 | C05 | H051 | 0.2° | 0.1° |
| H141 | N14 | N15 | H1 | 0.0° | 124.0° |
| H141 | N14 | N15 | H2 | 120.0° | 0.1° |
