Y77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | N06 | doub | 0.00Å | 1.73Å | |
| N06 | N05 | doub | 0.00Å | 1.53Å | |
| N05 | C04 | sing | 0.00Å | 1.37Å | |
| C04 | C03 | sing | 0.00Å | 1.44Å | |
| O14 | P11 | doub | 0.00Å | 1.51Å | |
| C03 | C02 | sing | 0.00Å | 1.39Å | |
| C09 | O10 | sing | 0.00Å | 1.31Å | |
| C09 | C08 | sing | 0.00Å | 1.54Å | |
| C02 | C08 | doub | 0.00Å | 1.41Å | |
| C02 | C01 | sing | 0.00Å | 1.55Å | |
| P11 | O10 | sing | 0.00Å | 1.76Å | |
| P11 | O13 | sing | 0.00Å | 1.54Å | |
| P11 | O12 | sing | 0.00Å | 1.39Å | |
| C01 | H1 | sing | 0.00Å | 1.10Å | |
| C01 | H2 | sing | 0.00Å | 1.10Å | |
| C01 | H3 | sing | 0.00Å | 1.10Å | |
| C03 | H4 | sing | 0.00Å | 1.10Å | |
| C03 | H5 | sing | 0.00Å | 1.10Å | |
| C04 | H6 | sing | 0.00Å | 1.10Å | |
| C04 | H7 | sing | 0.00Å | 1.10Å | |
| C08 | H8 | sing | 0.00Å | 1.08Å | |
| C09 | H9 | sing | 0.00Å | 1.10Å | |
| C09 | H10 | sing | 0.00Å | 1.10Å | |
| N07 | H11 | sing | 0.00Å | 1.00Å | |
| O12 | H12 | sing | 0.00Å | 0.95Å | |
| O13 | H13 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | N06 | N05 | 179.3° | 90.0° |
| N06 | N07 | H11 | 112.0° | 90.0° |
| N06 | N05 | C04 | 122.2° | 90.0° |
| N05 | C04 | C03 | 108.5° | 90.0° |
| N05 | C04 | H6 | 109.7° | 90.0° |
| N05 | C04 | H7 | 109.7° | 90.0° |
| C04 | C03 | C02 | 114.8° | 90.0° |
| C04 | C03 | H4 | 108.1° | 90.0° |
| C04 | C03 | H5 | 108.1° | 90.0° |
| C03 | C04 | H6 | 109.7° | 90.0° |
| C03 | C04 | H7 | 109.7° | 90.0° |
| O14 | P11 | O10 | 109.5° | 90.0° |
| O14 | P11 | O13 | 109.5° | 90.0° |
| O14 | P11 | O12 | 109.1° | 90.0° |
| C03 | C02 | C08 | 121.1° | 90.0° |
| C03 | C02 | C01 | 119.0° | 90.0° |
| C02 | C03 | H4 | 108.1° | 90.0° |
| C02 | C03 | H5 | 108.1° | 90.0° |
| O10 | C09 | C08 | 109.8° | 90.0° |
| C09 | O10 | P11 | 118.7° | 90.0° |
| O10 | C09 | H9 | 109.4° | 90.0° |
| O10 | C09 | H10 | 109.4° | 90.0° |
| C09 | C08 | C02 | 121.0° | 90.0° |
| C09 | C08 | H8 | 119.5° | 90.0° |
| C08 | C09 | H9 | 109.4° | 90.0° |
| C08 | C09 | H10 | 109.4° | 90.0° |
| C08 | C02 | C01 | 119.9° | 90.0° |
| C02 | C08 | H8 | 119.5° | 90.0° |
| C02 | C01 | H1 | 109.5° | 90.0° |
| C02 | C01 | H2 | 109.5° | 90.0° |
| C02 | C01 | H3 | 109.5° | 90.0° |
| O10 | P11 | O13 | 109.6° | 90.0° |
| O10 | P11 | O12 | 109.5° | 90.0° |
| O13 | P11 | O12 | 109.5° | 90.0° |
| P11 | O13 | H13 | 109.5° | 90.0° |
| P11 | O12 | H12 | 109.5° | 90.0° |
| H1 | C01 | H2 | 109.5° | 90.0° |
| H1 | C01 | H3 | 109.5° | 90.0° |
| H2 | C01 | H3 | 109.4° | 90.0° |
| H4 | C03 | H5 | 109.5° | 90.0° |
| H6 | C04 | H7 | 109.4° | 90.0° |
| H9 | C09 | H10 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | N06 | N05 | C04 | 177.1° | 90.0° |
| N06 | N05 | C04 | C03 | 168.3° | 90.0° |
| N06 | N05 | C04 | H6 | 71.9° | 90.0° |
| N06 | N05 | C04 | H7 | 48.4° | 90.0° |
| N05 | N06 | N07 | H11 | 0.0° | 90.0° |
| N05 | C04 | C03 | H6 | 119.9° | 90.0° |
| N05 | C04 | C03 | H7 | 119.9° | 90.0° |
| N05 | C04 | C03 | C02 | 126.8° | 90.0° |
| N05 | C04 | C03 | H4 | 112.4° | 90.0° |
| N05 | C04 | C03 | H5 | 6.1° | 90.0° |
| N05 | C04 | H6 | H7 | 120.4° | 90.0° |
| C04 | C03 | C02 | H4 | 120.8° | 90.0° |
| C04 | C03 | C02 | H5 | 120.8° | 90.0° |
| C04 | C03 | C02 | C08 | 97.4° | 90.0° |
| C04 | C03 | C02 | C01 | 82.6° | 90.0° |
| C04 | C03 | H4 | H5 | 117.6° | 90.0° |
| C03 | C04 | H6 | H7 | 120.4° | 90.0° |
| O14 | P11 | O10 | C09 | 38.6° | 90.0° |
| O14 | P11 | O10 | O13 | 120.2° | 90.0° |
| O14 | P11 | O10 | O12 | 119.6° | 90.0° |
| O14 | P11 | O13 | O12 | 119.7° | 90.0° |
| O14 | P11 | O12 | H12 | 0.0° | 90.0° |
| O14 | P11 | O13 | H13 | 0.0° | 90.0° |
| C03 | C02 | C08 | C09 | 0.1° | 90.0° |
| C03 | C02 | C08 | C01 | 179.9° | 90.0° |
| C03 | C02 | C01 | H1 | 180.0° | 90.0° |
| C03 | C02 | C01 | H2 | 60.0° | 90.0° |
| C03 | C02 | C01 | H3 | 60.0° | 90.0° |
| C02 | C03 | H4 | H5 | 117.6° | 90.0° |
| C02 | C03 | C04 | H6 | 7.0° | 90.0° |
| C02 | C03 | C04 | H7 | 113.3° | 90.0° |
| C03 | C02 | C08 | H8 | 179.9° | 90.0° |
| O10 | C09 | C08 | H9 | 120.0° | 90.0° |
| O10 | C09 | C08 | H10 | 120.0° | 90.0° |
| O10 | C09 | C08 | C02 | 171.1° | 90.0° |
| C09 | O10 | P11 | O13 | 158.8° | 90.0° |
| C09 | O10 | P11 | O12 | 81.1° | 90.0° |
| O10 | C09 | C08 | H8 | 8.9° | 90.0° |
| O10 | C09 | H9 | H10 | 119.8° | 90.0° |
| C09 | C08 | C02 | H8 | 180.0° | 90.0° |
| C09 | C08 | C02 | C01 | 179.8° | 90.0° |
| C08 | C09 | O10 | P11 | 161.1° | 90.0° |
| C08 | C09 | H9 | H10 | 119.9° | 90.0° |
| C08 | C02 | C01 | H1 | 0.1° | 90.0° |
| C08 | C02 | C01 | H2 | 120.1° | 90.0° |
| C08 | C02 | C01 | H3 | 119.9° | 90.0° |
| C08 | C02 | C03 | H4 | 141.8° | 90.0° |
| C08 | C02 | C03 | H5 | 23.3° | 90.0° |
| C02 | C08 | C09 | H9 | 68.9° | 90.0° |
| C02 | C08 | C09 | H10 | 51.1° | 90.0° |
| C02 | C01 | H1 | H2 | 120.0° | 90.0° |
| C02 | C01 | H1 | H3 | 120.0° | 90.0° |
| C02 | C01 | H2 | H3 | 120.0° | 90.0° |
| C01 | C02 | C03 | H4 | 38.1° | 90.0° |
| C01 | C02 | C03 | H5 | 156.6° | 90.0° |
| C01 | C02 | C08 | H8 | 0.2° | 90.0° |
| O10 | P11 | O13 | O12 | 120.1° | 90.0° |
| P11 | O10 | C09 | H9 | 78.8° | 90.0° |
| P11 | O10 | C09 | H10 | 41.1° | 90.0° |
| O10 | P11 | O12 | H12 | 119.9° | 90.0° |
| O10 | P11 | O13 | H13 | 120.2° | 90.0° |
| O13 | P11 | O12 | H12 | 119.9° | 90.0° |
| O12 | P11 | O13 | H13 | 119.6° | 90.0° |
| H1 | C01 | H2 | H3 | 120.0° | 90.0° |
| H4 | C03 | C04 | H6 | 127.8° | 90.0° |
| H4 | C03 | C04 | H7 | 7.5° | 90.0° |
| H5 | C03 | C04 | H6 | 113.8° | 90.0° |
| H5 | C03 | C04 | H7 | 126.0° | 90.0° |
| H8 | C08 | C09 | H9 | 111.1° | 90.0° |
| H8 | C08 | C09 | H10 | 128.9° | 90.0° |






