BCV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N14 | C2 | sing | 1.47Å | 1.48Å | |
| N14 | H141 | sing | 1.01Å | 1.00Å | |
| N14 | H142 | sing | 1.01Å | 1.00Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | O19 | doub | 1.21Å | 1.25Å | |
| C1 | O20 | sing | 1.34Å | 1.25Å | |
| O20 | H20 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C4 | C7 | sing | 1.53Å | 1.53Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C7 | C10 | sing | 1.51Å | 1.54Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C10 | O15 | doub | 1.21Å | 1.24Å | |
| C10 | N11 | sing | 1.35Å | 1.33Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C16 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.54Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | S17 | sing | 1.81Å | 1.83Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| S17 | H17 | sing | 1.35Å | 1.30Å | |
| C13 | O18 | doub | 1.21Å | 1.23Å | |
| C13 | N29 | sing | 1.35Å | 1.33Å | |
| N29 | C30 | sing | 1.46Å | 1.49Å | |
| N29 | H29 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | C32 | sing | 1.53Å | 1.56Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O42 | doub | 1.21Å | 1.24Å | |
| C31 | O43 | sing | 1.34Å | 1.25Å | |
| O43 | H43 | sing | 0.97Å | 0.95Å | |
| C32 | C37 | sing | 1.53Å | 1.53Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | C33 | sing | 1.53Å | 1.53Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H332 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N14 | H141 | 109.5° | 106.7° |
| C2 | N14 | H142 | 109.5° | 106.7° |
| N14 | C2 | C1 | 115.2° | 109.5° |
| N14 | C2 | C3 | 110.0° | 109.5° |
| N14 | C2 | H2 | 103.8° | 109.5° |
| H141 | N14 | H142 | 109.5° | 106.7° |
| C1 | C2 | C3 | 105.1° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C2 | C1 | O19 | 116.3° | 120.0° |
| C2 | C1 | O20 | 117.7° | 120.0° |
| C3 | C2 | H2 | 114.1° | 109.5° |
| C2 | C3 | C4 | 114.3° | 109.5° |
| C2 | C3 | H3C1 | 106.8° | 109.4° |
| C2 | C3 | H3C2 | 107.9° | 109.5° |
| O19 | C1 | O20 | 126.1° | 120.0° |
| C1 | O20 | H20 | 109.5° | 120.0° |
| C4 | C3 | H3C1 | 106.8° | 109.5° |
| C4 | C3 | H3C2 | 107.9° | 109.5° |
| C3 | C4 | C7 | 109.7° | 109.5° |
| C3 | C4 | H4C1 | 109.3° | 109.5° |
| C3 | C4 | H4C2 | 109.4° | 109.5° |
| H3C1 | C3 | H3C2 | 113.3° | 109.5° |
| C7 | C4 | H4C1 | 109.4° | 109.4° |
| C7 | C4 | H4C2 | 109.4° | 109.5° |
| C4 | C7 | C10 | 109.4° | 109.5° |
| C4 | C7 | H7C1 | 109.5° | 109.5° |
| C4 | C7 | H7C2 | 109.5° | 109.5° |
| H4C1 | C4 | H4C2 | 109.6° | 109.5° |
| C10 | C7 | H7C1 | 109.5° | 109.5° |
| C10 | C7 | H7C2 | 109.5° | 109.4° |
| C7 | C10 | O15 | 123.4° | 120.0° |
| C7 | C10 | N11 | 118.2° | 120.0° |
| H7C1 | C7 | H7C2 | 109.5° | 109.5° |
| O15 | C10 | N11 | 118.3° | 120.0° |
| C10 | N11 | C12 | 127.0° | 120.0° |
| C10 | N11 | H11 | 116.5° | 120.0° |
| C12 | N11 | H11 | 116.5° | 120.0° |
| N11 | C12 | C16 | 104.9° | 109.5° |
| N11 | C12 | C13 | 110.2° | 109.5° |
| N11 | C12 | H12 | 112.3° | 109.5° |
| C16 | C12 | C13 | 110.5° | 109.5° |
| C16 | C12 | H12 | 112.1° | 109.5° |
| C12 | C16 | S17 | 111.8° | 109.5° |
| C12 | C16 | H161 | 108.2° | 109.5° |
| C12 | C16 | H162 | 108.7° | 109.4° |
| C13 | C12 | H12 | 107.0° | 109.5° |
| C12 | C13 | O18 | 120.3° | 120.0° |
| C12 | C13 | N29 | 121.8° | 120.0° |
| S17 | C16 | H161 | 108.1° | 109.5° |
| S17 | C16 | H162 | 108.7° | 109.5° |
| C16 | S17 | H17 | 109.5° | 100.0° |
| H161 | C16 | H162 | 111.3° | 109.4° |
| O18 | C13 | N29 | 117.9° | 120.0° |
| C13 | N29 | C30 | 127.0° | 120.0° |
| C13 | N29 | H29 | 116.5° | 120.0° |
| C30 | N29 | H29 | 116.5° | 120.0° |
| N29 | C30 | C31 | 115.6° | 109.5° |
| N29 | C30 | C32 | 105.8° | 109.5° |
| N29 | C30 | H30 | 111.6° | 109.5° |
| C31 | C30 | C32 | 118.1° | 109.5° |
| C31 | C30 | H30 | 96.9° | 109.4° |
| C30 | C31 | O42 | 114.2° | 120.0° |
| C30 | C31 | O43 | 118.0° | 120.0° |
| C32 | C30 | H30 | 108.6° | 109.5° |
| C30 | C32 | C37 | 130.5° | 117.5° |
| C30 | C32 | C33 | 159.4° | 117.5° |
| C30 | C32 | H32 | 50.0° | 115.6° |
| O42 | C31 | O43 | 127.7° | 120.0° |
| C31 | O43 | H43 | 109.5° | 120.0° |
| C37 | C32 | C33 | 59.9° | 60.0° |
| C37 | C32 | H32 | 159.1° | 117.5° |
| C32 | C37 | C33 | 60.4° | 60.0° |
| C32 | C37 | H371 | 135.8° | 117.5° |
| C32 | C37 | H372 | 130.7° | 117.5° |
| C33 | C32 | H32 | 128.4° | 117.5° |
| C32 | C33 | C37 | 59.7° | 60.0° |
| C32 | C33 | H331 | 136.2° | 117.5° |
| C32 | C33 | H332 | 131.1° | 117.5° |
| C33 | C37 | H371 | 135.7° | 117.5° |
| C33 | C37 | H372 | 130.6° | 117.5° |
| C37 | C33 | H331 | 136.2° | 117.5° |
| C37 | C33 | H332 | 131.1° | 117.4° |
| H371 | C37 | H372 | 75.1° | 115.6° |
| H331 | C33 | H332 | 74.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N14 | H141 | H142 | 120.0° | 113.8° |
| N14 | C2 | C1 | C3 | 121.3° | 120.0° |
| N14 | C2 | C1 | H2 | 116.0° | 120.0° |
| N14 | C2 | C3 | H2 | 116.2° | 120.0° |
| N14 | C2 | C1 | O19 | 5.3° | 20.0° |
| N14 | C2 | C1 | O20 | 174.0° | 160.0° |
| N14 | C2 | C3 | C4 | 51.1° | 65.0° |
| N14 | C2 | C3 | H3C1 | 168.9° | 55.0° |
| N14 | C2 | C3 | H3C2 | 68.9° | 175.0° |
| H141 | N14 | C2 | C1 | 33.3° | 53.8° |
| H141 | N14 | C2 | C3 | 85.2° | 173.8° |
| H141 | N14 | C2 | H2 | 152.2° | 66.2° |
| H142 | N14 | C2 | C1 | 86.7° | 60.0° |
| H142 | N14 | C2 | C3 | 154.7° | 60.0° |
| H142 | N14 | C2 | H2 | 32.2° | 180.0° |
| C1 | C2 | C3 | H2 | 119.2° | 120.0° |
| C2 | C1 | O19 | O20 | 179.2° | 180.0° |
| C2 | C1 | O20 | H20 | 179.2° | 180.0° |
| C1 | C2 | C3 | C4 | 175.7° | 175.0° |
| C1 | C2 | C3 | H3C1 | 66.5° | 65.0° |
| C1 | C2 | C3 | H3C2 | 55.7° | 55.0° |
| C3 | C2 | C1 | O19 | 116.0° | 100.0° |
| C3 | C2 | C1 | O20 | 64.7° | 80.0° |
| C2 | C3 | C4 | H3C1 | 117.9° | 120.0° |
| C2 | C3 | C4 | H3C2 | 120.0° | 120.0° |
| C2 | C3 | H3C1 | H3C2 | 118.7° | 120.0° |
| C2 | C3 | C4 | C7 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4C1 | 60.1° | 60.0° |
| C2 | C3 | C4 | H4C2 | 60.0° | 60.0° |
| H2 | C2 | C1 | O19 | 121.3° | 140.0° |
| H2 | C2 | C1 | O20 | 58.0° | 40.0° |
| H2 | C2 | C3 | C4 | 65.1° | 55.0° |
| H2 | C2 | C3 | H3C1 | 52.7° | 175.0° |
| H2 | C2 | C3 | H3C2 | 174.9° | 65.0° |
| O19 | C1 | O20 | H20 | 0.0° | 0.0° |
| C4 | C3 | H3C1 | H3C2 | 118.6° | 120.0° |
| C3 | C4 | C7 | H4C1 | 119.9° | 120.0° |
| C3 | C4 | C7 | H4C2 | 120.0° | 120.0° |
| C3 | C4 | H4C1 | H4C2 | 119.9° | 120.0° |
| C3 | C4 | C7 | C10 | 177.1° | 180.0° |
| C3 | C4 | C7 | H7C1 | 57.1° | 60.0° |
| C3 | C4 | C7 | H7C2 | 62.9° | 60.0° |
| H3C1 | C3 | C4 | C7 | 62.1° | 60.0° |
| H3C1 | C3 | C4 | H4C1 | 177.9° | 180.0° |
| H3C1 | C3 | C4 | H4C2 | 57.8° | 60.0° |
| H3C2 | C3 | C4 | C7 | 60.0° | 60.0° |
| H3C2 | C3 | C4 | H4C1 | 59.9° | 59.9° |
| H3C2 | C3 | C4 | H4C2 | 180.0° | 180.0° |
| C7 | C4 | H4C1 | H4C2 | 120.0° | 120.0° |
| C4 | C7 | C10 | H7C1 | 120.0° | 120.0° |
| C4 | C7 | C10 | H7C2 | 120.0° | 120.0° |
| C4 | C7 | H7C1 | H7C2 | 120.0° | 120.0° |
| C4 | C7 | C10 | O15 | 59.5° | 0.0° |
| C4 | C7 | C10 | N11 | 116.5° | 180.0° |
| H4C1 | C4 | C7 | C10 | 63.0° | 60.0° |
| H4C1 | C4 | C7 | H7C1 | 177.0° | 180.0° |
| H4C1 | C4 | C7 | H7C2 | 57.0° | 59.9° |
| H4C2 | C4 | C7 | C10 | 57.1° | 60.0° |
| H4C2 | C4 | C7 | H7C1 | 62.9° | 60.0° |
| H4C2 | C4 | C7 | H7C2 | 177.1° | 180.0° |
| C10 | C7 | H7C1 | H7C2 | 120.0° | 120.0° |
| C7 | C10 | O15 | N11 | 176.1° | 180.0° |
| C7 | C10 | N11 | C12 | 178.0° | 180.0° |
| C7 | C10 | N11 | H11 | 1.9° | 0.0° |
| H7C1 | C7 | C10 | O15 | 179.6° | 120.0° |
| H7C1 | C7 | C10 | N11 | 3.5° | 60.0° |
| H7C2 | C7 | C10 | O15 | 60.4° | 120.0° |
| H7C2 | C7 | C10 | N11 | 123.5° | 60.1° |
| O15 | C10 | N11 | C12 | 1.8° | 0.0° |
| O15 | C10 | N11 | H11 | 178.2° | 180.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C16 | 135.4° | 85.0° |
| C10 | N11 | C12 | C13 | 105.8° | 155.0° |
| C10 | N11 | C12 | H12 | 13.4° | 35.0° |
| N11 | C12 | C16 | C13 | 118.7° | 120.0° |
| N11 | C12 | C16 | H12 | 122.1° | 120.0° |
| N11 | C12 | C13 | H12 | 122.4° | 120.0° |
| N11 | C12 | C16 | S17 | 59.7° | 60.0° |
| N11 | C12 | C16 | H161 | 59.3° | 60.0° |
| N11 | C12 | C16 | H162 | 179.7° | 179.9° |
| N11 | C12 | C13 | O18 | 1.2° | 0.0° |
| N11 | C12 | C13 | N29 | 176.1° | 179.9° |
| H11 | N11 | C12 | C16 | 44.6° | 95.0° |
| H11 | N11 | C12 | C13 | 74.2° | 25.0° |
| H11 | N11 | C12 | H12 | 166.6° | 145.0° |
| C16 | C12 | C13 | H12 | 122.2° | 120.0° |
| C12 | C16 | S17 | H161 | 119.0° | 120.0° |
| C12 | C16 | S17 | H162 | 120.0° | 120.0° |
| C12 | C16 | H161 | H162 | 119.4° | 120.0° |
| C12 | C16 | S17 | H17 | 158.6° | 180.0° |
| C16 | C12 | C13 | O18 | 116.6° | 120.0° |
| C16 | C12 | C13 | N29 | 60.7° | 60.0° |
| C13 | C12 | C16 | S17 | 59.0° | 180.0° |
| C13 | C12 | C16 | H161 | 178.0° | 60.0° |
| C13 | C12 | C16 | H162 | 61.0° | 60.0° |
| C12 | C13 | O18 | N29 | 177.5° | 179.9° |
| C12 | C13 | N29 | C30 | 168.0° | 180.0° |
| C12 | C13 | N29 | H29 | 12.0° | 0.1° |
| H12 | C12 | C16 | S17 | 178.2° | 60.0° |
| H12 | C12 | C16 | H161 | 62.9° | 180.0° |
| H12 | C12 | C16 | H162 | 58.2° | 60.0° |
| H12 | C12 | C13 | O18 | 121.1° | 120.0° |
| H12 | C12 | C13 | N29 | 61.5° | 60.1° |
| S17 | C16 | H161 | H162 | 119.3° | 120.0° |
| H161 | C16 | S17 | H17 | 39.6° | 60.0° |
| H162 | C16 | S17 | H17 | 81.4° | 60.0° |
| O18 | C13 | N29 | C30 | 9.4° | 0.1° |
| O18 | C13 | N29 | H29 | 170.6° | 180.0° |
| C13 | N29 | C30 | H29 | 180.0° | 179.9° |
| C13 | N29 | C30 | C31 | 155.2° | 154.9° |
| C13 | N29 | C30 | C32 | 72.1° | 85.0° |
| C13 | N29 | C30 | H30 | 45.8° | 35.0° |
| N29 | C30 | C31 | C32 | 126.7° | 120.0° |
| N29 | C30 | C31 | H30 | 117.9° | 120.0° |
| N29 | C30 | C32 | H30 | 119.9° | 120.0° |
| N29 | C30 | C31 | O42 | 9.8° | 0.0° |
| N29 | C30 | C31 | O43 | 172.1° | 180.0° |
| N29 | C30 | C32 | C37 | 158.9° | 180.0° |
| N29 | C30 | C32 | C33 | 45.5° | 111.4° |
| N29 | C30 | C32 | H32 | 48.7° | 34.3° |
| H29 | N29 | C30 | C31 | 24.8° | 25.0° |
| H29 | N29 | C30 | C32 | 107.9° | 95.1° |
| H29 | N29 | C30 | H30 | 134.2° | 144.9° |
| C31 | C30 | C32 | H30 | 108.9° | 120.0° |
| C30 | C31 | O42 | O43 | 177.9° | 179.9° |
| C30 | C31 | O43 | H43 | 177.8° | 180.0° |
| C31 | C30 | C32 | C37 | 69.9° | 60.0° |
| C31 | C30 | C32 | C33 | 176.7° | 8.6° |
| C31 | C30 | C32 | H32 | 82.6° | 154.3° |
| C32 | C30 | C31 | O42 | 136.5° | 120.0° |
| C32 | C30 | C31 | O43 | 45.4° | 59.9° |
| C30 | C32 | C37 | C33 | 158.1° | 107.5° |
| C30 | C32 | C37 | H32 | 82.5° | 145.0° |
| C30 | C32 | C33 | H32 | 77.1° | 145.0° |
| C30 | C32 | C37 | H371 | 75.2° | 145.0° |
| C30 | C32 | C37 | H372 | 38.1° | 0.0° |
| C30 | C32 | C33 | H331 | 0.4° | 0.0° |
| C30 | C32 | C33 | H332 | 113.7° | 145.1° |
| H30 | C30 | C31 | O42 | 108.1° | 120.0° |
| H30 | C30 | C31 | O43 | 69.9° | 60.1° |
| H30 | C30 | C32 | C37 | 39.0° | 60.0° |
| H30 | C30 | C32 | C33 | 74.4° | 128.6° |
| H30 | C30 | C32 | H32 | 168.5° | 85.7° |
| O42 | C31 | O43 | H43 | 0.0° | 0.1° |
| C37 | C32 | C33 | H32 | 156.6° | 107.5° |
| C32 | C37 | C33 | H371 | 126.7° | 107.5° |
| C32 | C37 | C33 | H372 | 120.0° | 107.5° |
| C32 | C37 | H371 | H372 | 133.8° | 145.6° |
| C37 | C32 | C33 | H331 | 126.7° | 107.5° |
| C37 | C32 | C33 | H332 | 120.0° | 107.4° |
| C32 | C33 | H331 | H332 | 134.1° | 145.7° |
| H32 | C32 | C37 | H371 | 7.3° | 0.0° |
| H32 | C32 | C37 | H372 | 120.6° | 145.0° |
| H32 | C32 | C33 | H331 | 76.7° | 145.0° |
| H32 | C32 | C33 | H332 | 36.6° | 0.0° |
| C33 | C37 | H371 | H372 | 133.8° | 145.7° |
| C37 | C33 | H331 | H332 | 134.1° | 145.7° |
| H371 | C37 | C33 | H331 | 106.6° | 145.0° |
| H371 | C37 | C33 | H332 | 6.8° | 0.0° |
| H372 | C37 | C33 | H331 | 6.6° | 0.0° |
| H372 | C37 | C33 | H332 | 120.0° | 145.1° |
