IFQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAV | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAQ | sing | 1.38Å | 1.41Å | Aromatic |
| CAU | CAT | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CB | sing | 1.53Å | 1.55Å | |
| CAP | CAQ | sing | 1.51Å | 1.55Å | |
| CB | CA | sing | 1.53Å | 1.56Å | |
| CAQ | CAR | doub | 1.38Å | 1.40Å | Aromatic |
| CAT | CAS | doub | 1.38Å | 1.40Å | Aromatic |
| CAR | CAS | sing | 1.38Å | 1.40Å | Aromatic |
| CA | N | sing | 1.46Å | 1.50Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| N | CAL | sing | 1.35Å | 1.36Å | |
| C | OXT | doub | 1.21Å | 1.25Å | |
| C | O | sing | 1.34Å | 1.25Å | |
| C6 | N5 | doub | 1.32Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N5 | C4A | sing | 1.33Å | 1.34Å | Aromatic |
| O4 | C4 | doub | 1.22Å | 1.23Å | |
| CAL | C7 | sing | 1.48Å | 1.41Å | |
| CAL | OAW | doub | 1.22Å | 1.23Å | |
| C7 | N8 | doub | 1.33Å | 1.35Å | Aromatic |
| C4A | C4 | sing | 1.47Å | 1.40Å | |
| C4A | C8A | doub | 1.42Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.35Å | 1.39Å | |
| N8 | C8A | sing | 1.33Å | 1.35Å | Aromatic |
| C8A | N1 | sing | 1.35Å | 1.34Å | |
| N3 | C2 | sing | 1.36Å | 1.39Å | |
| N1 | C2 | doub | 1.31Å | 1.35Å | |
| C2 | N2 | sing | 1.37Å | 1.33Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| CAR | H3 | sing | 1.08Å | 1.08Å | |
| CAS | H4 | sing | 1.08Å | 1.08Å | |
| CAT | H5 | sing | 1.08Å | 1.08Å | |
| CAU | H6 | sing | 1.08Å | 1.08Å | |
| CAV | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CB | H10 | sing | 1.09Å | 1.10Å | |
| CB | H11 | sing | 1.09Å | 1.10Å | |
| CA | H12 | sing | 1.09Å | 1.10Å | |
| O | H13 | sing | 0.97Å | 0.95Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| N2 | H15 | sing | 0.97Å | 1.00Å | |
| N2 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAU | CAV | CAQ | 120.1° | 120.0° |
| CAV | CAU | CAT | 119.8° | 120.0° |
| CAV | CAU | H6 | 120.1° | 120.0° |
| CAU | CAV | H7 | 119.9° | 120.0° |
| CAV | CAQ | CAP | 121.3° | 120.0° |
| CAV | CAQ | CAR | 119.8° | 120.0° |
| CAQ | CAV | H7 | 119.9° | 120.1° |
| CAU | CAT | CAS | 120.1° | 120.0° |
| CAU | CAT | H5 | 119.9° | 120.0° |
| CAT | CAU | H6 | 120.1° | 120.0° |
| CB | CAP | CAQ | 113.2° | 109.5° |
| CAP | CB | CA | 116.1° | 109.5° |
| CB | CAP | H8 | 108.5° | 109.5° |
| CB | CAP | H9 | 108.5° | 109.5° |
| CAP | CB | H10 | 107.7° | 109.5° |
| CAP | CB | H11 | 107.8° | 109.5° |
| CAP | CAQ | CAR | 119.0° | 119.9° |
| CAQ | CAP | H8 | 108.5° | 109.5° |
| CAQ | CAP | H9 | 108.5° | 109.4° |
| CB | CA | N | 112.3° | 109.5° |
| CB | CA | C | 112.6° | 109.5° |
| CA | CB | H10 | 107.8° | 109.5° |
| CA | CB | H11 | 107.8° | 109.4° |
| CB | CA | H12 | 103.8° | 109.4° |
| CAQ | CAR | CAS | 119.9° | 120.0° |
| CAQ | CAR | H3 | 120.1° | 120.1° |
| CAT | CAS | CAR | 120.2° | 120.0° |
| CAT | CAS | H4 | 119.9° | 120.0° |
| CAS | CAT | H5 | 119.9° | 120.0° |
| CAS | CAR | H3 | 120.0° | 120.0° |
| CAR | CAS | H4 | 119.9° | 120.0° |
| N | CA | C | 117.9° | 109.5° |
| CA | N | CAL | 132.7° | 120.0° |
| N | CA | H12 | 104.5° | 109.4° |
| CA | N | H14 | 113.7° | 120.0° |
| CA | C | OXT | 118.3° | 120.0° |
| CA | C | O | 115.9° | 120.0° |
| C | CA | H12 | 103.9° | 109.5° |
| N | CAL | C7 | 113.5° | 120.0° |
| N | CAL | OAW | 125.6° | 120.0° |
| CAL | N | H14 | 113.7° | 120.0° |
| OXT | C | O | 125.8° | 120.0° |
| C | O | H13 | 109.5° | 117.0° |
| N5 | C6 | C7 | 121.2° | 120.4° |
| C6 | N5 | C4A | 119.0° | 119.7° |
| N5 | C6 | H1 | 119.4° | 119.8° |
| C6 | C7 | CAL | 120.8° | 119.8° |
| C6 | C7 | N8 | 118.0° | 120.5° |
| C7 | C6 | H1 | 119.4° | 119.8° |
| N5 | C4A | C4 | 121.5° | 121.6° |
| N5 | C4A | C8A | 119.2° | 120.3° |
| O4 | C4 | C4A | 122.4° | 121.3° |
| O4 | C4 | N3 | 118.6° | 121.2° |
| C7 | CAL | OAW | 120.0° | 120.0° |
| CAL | C7 | N8 | 121.2° | 119.7° |
| C7 | N8 | C8A | 121.3° | 119.6° |
| C4 | C4A | C8A | 119.3° | 118.0° |
| C4A | C4 | N3 | 119.0° | 117.5° |
| C4A | C8A | N8 | 121.3° | 119.5° |
| C4A | C8A | N1 | 119.8° | 119.1° |
| C4 | N3 | C2 | 119.5° | 120.5° |
| C4 | N3 | H2 | 120.2° | 119.7° |
| N8 | C8A | N1 | 118.8° | 121.4° |
| C8A | N1 | C2 | 122.2° | 121.8° |
| N3 | C2 | N1 | 120.1° | 123.1° |
| N3 | C2 | N2 | 119.1° | 118.5° |
| C2 | N3 | H2 | 120.3° | 119.8° |
| N1 | C2 | N2 | 120.7° | 118.4° |
| C2 | N2 | H15 | 120.0° | 120.0° |
| C2 | N2 | H16 | 120.0° | 120.0° |
| H8 | CAP | H9 | 109.5° | 109.4° |
| H10 | CB | H11 | 109.5° | 109.4° |
| H15 | N2 | H16 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAU | CAV | CAQ | H7 | 180.0° | 179.8° |
| CAV | CAU | CAT | H6 | 180.0° | 180.0° |
| CAU | CAV | CAQ | CAP | 179.6° | 180.0° |
| CAU | CAV | CAQ | CAR | 0.1° | 0.5° |
| CAV | CAU | CAT | CAS | 0.0° | 0.0° |
| CAV | CAU | CAT | H5 | 180.0° | 180.0° |
| CAQ | CAV | CAU | CAT | 0.1° | 0.3° |
| CAV | CAQ | CAP | CB | 48.9° | 90.0° |
| CAV | CAQ | CAP | CAR | 179.5° | 179.4° |
| CAV | CAQ | CAR | CAS | 0.1° | 0.6° |
| CAV | CAQ | CAR | H3 | 179.9° | 179.7° |
| CAQ | CAV | CAU | H6 | 180.0° | 179.8° |
| CAV | CAQ | CAP | H8 | 169.5° | 149.9° |
| CAV | CAQ | CAP | H9 | 71.6° | 30.0° |
| CAU | CAT | CAS | H5 | 180.0° | 180.0° |
| CAU | CAT | CAS | CAR | 0.0° | 0.0° |
| CAU | CAT | CAS | H4 | 180.0° | 180.0° |
| CAT | CAU | CAV | H7 | 179.9° | 179.9° |
| CB | CAP | CAQ | H8 | 120.6° | 120.1° |
| CB | CAP | CAQ | H9 | 120.5° | 120.0° |
| CAP | CB | CA | H10 | 120.9° | 120.0° |
| CAP | CB | CA | H11 | 121.0° | 120.0° |
| CB | CAP | CAQ | CAR | 130.6° | 90.6° |
| CAP | CB | CA | N | 52.5° | 64.9° |
| CAP | CB | CA | C | 83.4° | 175.0° |
| CB | CAP | H8 | H9 | 118.3° | 120.0° |
| CAP | CB | H10 | H11 | 116.9° | 120.0° |
| CAP | CB | CA | H12 | 164.8° | 55.0° |
| CAQ | CAP | CB | CA | 73.2° | 180.0° |
| CAP | CAQ | CAR | CAS | 179.6° | 180.0° |
| CAP | CAQ | CAR | H3 | 0.4° | 0.3° |
| CAP | CAQ | CAV | H7 | 0.4° | 0.2° |
| CAQ | CAP | H8 | H9 | 118.3° | 119.9° |
| CAQ | CAP | CB | H10 | 47.8° | 59.9° |
| CAQ | CAP | CB | H11 | 165.8° | 60.0° |
| CB | CA | N | C | 133.4° | 120.1° |
| CB | CA | N | H12 | 111.8° | 119.9° |
| CB | CA | C | H12 | 111.7° | 120.0° |
| CB | CA | N | CAL | 124.5° | 155.0° |
| CB | CA | C | OXT | 50.0° | 119.9° |
| CB | CA | C | O | 128.3° | 59.9° |
| CA | CB | CAP | H8 | 47.4° | 59.9° |
| CA | CB | CAP | H9 | 166.3° | 60.1° |
| CA | CB | H10 | H11 | 117.0° | 120.0° |
| CB | CA | N | H14 | 55.5° | 25.1° |
| CAQ | CAR | CAS | CAT | 0.0° | 0.3° |
| CAQ | CAR | CAS | H3 | 180.0° | 179.7° |
| CAQ | CAR | CAS | H4 | 179.9° | 179.7° |
| CAR | CAQ | CAV | H7 | 179.9° | 179.7° |
| CAR | CAQ | CAP | H8 | 10.0° | 29.5° |
| CAR | CAQ | CAP | H9 | 108.9° | 149.4° |
| CAT | CAS | CAR | H4 | 180.0° | 180.0° |
| CAT | CAS | CAR | H3 | 180.0° | 180.0° |
| CAS | CAT | CAU | H6 | 180.0° | 180.0° |
| CAR | CAS | CAT | H5 | 180.0° | 180.0° |
| N | CA | C | H12 | 115.0° | 120.0° |
| CA | N | CAL | H14 | 180.0° | 179.9° |
| N | CA | C | OXT | 83.3° | 0.1° |
| N | CA | C | O | 98.5° | 179.9° |
| CA | N | CAL | C7 | 177.8° | 180.0° |
| CA | N | CAL | OAW | 8.4° | 0.1° |
| N | CA | CB | H10 | 68.4° | 175.0° |
| N | CA | CB | H11 | 173.5° | 55.1° |
| C | CA | N | CAL | 9.0° | 84.9° |
| CA | C | OXT | O | 178.1° | 179.9° |
| C | CA | CB | H10 | 155.6° | 55.0° |
| C | CA | CB | H11 | 37.5° | 65.0° |
| CA | C | O | H13 | 178.1° | 180.0° |
| C | CA | N | H14 | 171.0° | 95.0° |
| N | CAL | C7 | C6 | 1.6° | 179.9° |
| N | CAL | C7 | OAW | 170.0° | 179.9° |
| N | CAL | C7 | N8 | 176.6° | 0.5° |
| CAL | N | CA | H12 | 123.7° | 35.1° |
| OXT | C | CA | H12 | 161.7° | 120.1° |
| OXT | C | O | H13 | 0.0° | 0.1° |
| O | C | CA | H12 | 16.6° | 60.1° |
| N5 | C6 | C7 | H1 | 180.0° | 180.0° |
| N5 | C6 | C7 | CAL | 177.4° | 180.0° |
| N5 | C6 | C7 | N8 | 0.8° | 0.5° |
| C6 | N5 | C4A | C4 | 179.8° | 180.0° |
| C6 | N5 | C4A | C8A | 0.3° | 0.2° |
| C7 | C6 | N5 | C4A | 0.3° | 0.0° |
| C6 | C7 | CAL | N8 | 178.1° | 179.5° |
| C6 | C7 | CAL | OAW | 171.6° | 0.0° |
| C6 | C7 | N8 | C8A | 0.7° | 0.7° |
| N5 | C4A | C4 | O4 | 0.4° | 0.1° |
| N5 | C4A | C4 | C8A | 179.8° | 179.7° |
| N5 | C4A | C4 | N3 | 179.7° | 180.0° |
| N5 | C4A | C8A | N8 | 0.4° | 0.0° |
| N5 | C4A | C8A | N1 | 179.4° | 180.0° |
| C4A | N5 | C6 | H1 | 179.7° | 180.0° |
| O4 | C4 | C4A | N3 | 179.9° | 179.9° |
| O4 | C4 | C4A | C8A | 179.8° | 179.8° |
| O4 | C4 | N3 | C2 | 179.7° | 179.9° |
| O4 | C4 | N3 | H2 | 0.3° | 0.0° |
| CAL | C7 | N8 | C8A | 177.5° | 179.7° |
| CAL | C7 | C6 | H1 | 2.6° | 0.0° |
| C7 | CAL | N | H14 | 2.2° | 0.1° |
| OAW | CAL | C7 | N8 | 6.5° | 179.5° |
| OAW | CAL | N | H14 | 171.6° | 180.0° |
| C7 | N8 | C8A | C4A | 0.1° | 0.5° |
| C7 | N8 | C8A | N1 | 179.9° | 179.5° |
| N8 | C7 | C6 | H1 | 179.2° | 179.5° |
| C4 | C4A | C8A | N8 | 179.7° | 179.7° |
| C4 | C4A | C8A | N1 | 0.5° | 0.3° |
| C4A | C4 | N3 | C2 | 0.2° | 0.0° |
| C4A | C4 | N3 | H2 | 179.7° | 180.0° |
| C8A | C4A | C4 | N3 | 0.1° | 0.3° |
| C4A | C8A | N8 | N1 | 179.8° | 180.0° |
| C4A | C8A | N1 | C2 | 0.9° | 0.0° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.7° | 0.3° |
| C4 | N3 | C2 | N2 | 179.9° | 180.0° |
| N8 | C8A | N1 | C2 | 179.3° | 180.0° |
| C8A | N1 | C2 | N3 | 1.0° | 0.3° |
| C8A | N1 | C2 | N2 | 179.7° | 179.9° |
| N3 | C2 | N1 | N2 | 179.2° | 179.7° |
| N3 | C2 | N2 | H15 | 179.2° | 179.7° |
| N3 | C2 | N2 | H16 | 0.8° | 0.3° |
| N1 | C2 | N3 | H2 | 179.3° | 179.7° |
| N1 | C2 | N2 | H15 | 0.0° | 0.0° |
| N1 | C2 | N2 | H16 | 180.0° | 180.0° |
| N2 | C2 | N3 | H2 | 0.1° | 0.1° |
| C2 | N2 | H15 | H16 | 180.0° | 180.0° |
| H3 | CAR | CAS | H4 | 0.1° | 0.1° |
| H4 | CAS | CAT | H5 | 0.1° | 0.0° |
| H5 | CAT | CAU | H6 | 0.0° | 0.0° |
| H6 | CAU | CAV | H7 | 0.0° | 0.0° |
| H8 | CAP | CB | H10 | 168.4° | 180.0° |
| H8 | CAP | CB | H11 | 73.6° | 60.1° |
| H9 | CAP | CB | H10 | 72.7° | 60.0° |
| H9 | CAP | CB | H11 | 45.3° | 179.9° |
| H10 | CB | CA | H12 | 43.8° | 65.1° |
| H11 | CB | CA | H12 | 74.2° | 175.0° |
| H12 | CA | N | H14 | 56.3° | 145.0° |
