OD6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C13	C8	doub	1.38Å	1.39Å	Aromatic
C10	C9	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.51Å	1.51Å
C7	C6	sing	1.51Å	1.51Å
C14	C6	doub	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C15	C3	doub	1.39Å	1.39Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	C1	sing	1.48Å	1.47Å
C2	C1	doub	1.36Å	1.35Å	Aromatic
C2	SE	sing	1.99Å	1.85Å	Aromatic
C1	N1	sing	1.34Å	1.38Å	Aromatic
SE	C	sing	1.99Å	1.90Å	Aromatic
N1	C	doub	1.31Å	1.30Å	Aromatic
C	N	sing	1.37Å	1.38Å
C4	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C15	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
N	H13	sing	0.97Å	1.00Å
N	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	120.1°	120.0°
C12	C11	C10	119.6°	120.0°
C11	C12	H2	119.9°	120.0°
C12	C11	H4	120.2°	120.0°
C12	C13	C8	120.7°	120.0°
C13	C12	H2	119.9°	120.0°
C12	C13	H11	119.7°	120.0°
C11	C10	C9	120.3°	120.0°
C10	C11	H4	120.2°	120.0°
C11	C10	H12	119.9°	120.0°
C13	C8	C9	118.6°	120.0°
C13	C8	C7	120.8°	120.0°
C8	C13	H11	119.6°	120.0°
C10	C9	C8	120.6°	120.0°
C10	C9	H8	119.7°	120.0°
C9	C10	H12	119.8°	120.0°
C9	C8	C7	120.5°	119.9°
C8	C9	H8	119.7°	120.0°
C8	C7	C6	115.9°	109.5°
C8	C7	H5	107.9°	109.4°
C8	C7	H6	107.8°	109.5°
C7	C6	C14	121.0°	119.9°
C7	C6	C5	120.7°	119.9°
C6	C7	H5	107.8°	109.5°
C6	C7	H6	107.8°	109.5°
C6	C14	C15	121.0°	120.1°
C14	C6	C5	118.2°	120.3°
C6	C14	H7	119.5°	119.9°
C14	C15	C3	120.7°	119.9°
C15	C14	H7	119.5°	120.0°
C14	C15	H9	119.6°	120.1°
C6	C5	C4	121.1°	120.1°
C6	C5	H10	119.4°	119.9°
C15	C3	C4	118.4°	119.7°
C15	C3	C1	120.7°	120.1°
C3	C15	H9	119.7°	120.0°
C5	C4	C3	120.7°	119.9°
C5	C4	H1	119.7°	120.1°
C4	C5	H10	119.5°	119.9°
C4	C3	C1	120.9°	120.1°
C3	C4	H1	119.7°	120.1°
C3	C1	C2	124.7°	118.5°
C3	C1	N1	118.3°	118.4°
C1	C2	SE	111.7°	100.2°
C2	C1	N1	117.0°	123.1°
C1	C2	H3	124.1°	129.9°
C2	SE	C	83.7°	90.9°
SE	C2	H3	124.2°	129.9°
C1	N1	C	113.0°	125.0°
SE	C	N1	114.5°	100.7°
SE	C	N	125.5°	129.6°
N1	C	N	120.0°	129.6°
C	N	H13	109.5°	120.0°
C	N	H14	109.5°	120.0°
H5	C7	H6	109.5°	109.5°
H13	N	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H2	180.0°	179.8°
C12	C11	C10	H4	180.0°	180.0°
C11	C12	C13	C8	0.3°	0.0°
C12	C11	C10	C9	0.3°	0.0°
C11	C12	C13	H11	179.7°	179.9°
C12	C11	C10	H12	179.7°	180.0°
C13	C12	C11	C10	0.2°	0.0°
C12	C13	C8	H11	180.0°	179.9°
C12	C13	C8	C9	0.1°	0.0°
C12	C13	C8	C7	176.6°	180.0°
C13	C12	C11	H4	179.8°	180.0°
C11	C10	C9	H12	180.0°	180.0°
C11	C10	C9	C8	0.7°	0.0°
C10	C11	C12	H2	179.8°	179.8°
C11	C10	C9	H8	179.3°	179.9°
C13	C8	C9	C10	0.6°	0.0°
C13	C8	C9	C7	176.5°	180.0°
C13	C8	C7	C6	107.1°	89.9°
C8	C13	C12	H2	179.7°	179.8°
C13	C8	C7	H5	13.8°	30.0°
C13	C8	C7	H6	132.0°	150.0°
C13	C8	C9	H8	179.4°	179.9°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	C7	177.1°	180.0°
C9	C10	C11	H4	179.7°	180.0°
C9	C8	C7	C6	76.5°	90.0°
C9	C8	C7	H5	162.6°	150.0°
C9	C8	C7	H6	44.4°	30.0°
C9	C8	C13	H11	179.9°	179.9°
C8	C9	C10	H12	179.3°	180.0°
C8	C7	C6	H5	120.9°	120.0°
C8	C7	C6	H6	120.9°	120.0°
C8	C7	C6	C14	36.2°	90.0°
C8	C7	C6	C5	147.2°	90.3°
C8	C7	H5	H6	117.1°	120.0°
C7	C8	C9	H8	2.9°	0.0°
C7	C8	C13	H11	3.4°	0.1°
C7	C6	C14	C5	176.7°	179.7°
C7	C6	C14	C15	175.9°	179.9°
C7	C6	C5	C4	176.2°	179.7°
C6	C7	H5	H6	117.1°	120.0°
C7	C6	C14	H7	4.1°	0.2°
C7	C6	C5	H10	3.8°	0.3°
C6	C14	C15	H7	180.0°	179.8°
C6	C14	C15	C3	0.6°	0.2°
C14	C6	C5	C4	0.5°	0.0°
C14	C6	C7	H5	84.7°	30.0°
C14	C6	C7	H6	157.1°	150.0°
C6	C14	C15	H9	179.4°	179.7°
C14	C6	C5	H10	179.5°	180.0°
C15	C14	C6	C5	0.8°	0.2°
C14	C15	C3	H9	180.0°	179.9°
C14	C15	C3	C4	0.2°	0.1°
C14	C15	C3	C1	178.9°	180.0°
C6	C5	C4	H10	180.0°	180.0°
C6	C5	C4	C3	0.1°	0.3°
C6	C5	C4	H1	179.9°	180.0°
C5	C6	C7	H5	91.9°	149.7°
C5	C6	C7	H6	26.3°	29.7°
C5	C6	C14	H7	179.2°	180.0°
C15	C3	C4	C5	0.1°	0.3°
C15	C3	C4	C1	179.0°	180.0°
C15	C3	C1	C2	30.7°	0.3°
C15	C3	C1	N1	147.6°	180.0°
C15	C3	C4	H1	179.9°	180.0°
C3	C15	C14	H7	179.3°	180.0°
C5	C4	C3	H1	180.0°	179.7°
C5	C4	C3	C1	179.1°	179.7°
C4	C3	C1	C2	150.2°	179.8°
C4	C3	C1	N1	31.4°	0.0°
C4	C3	C15	H9	179.8°	180.0°
C3	C4	C5	H10	179.9°	179.7°
C3	C1	C2	N1	178.4°	179.7°
C3	C1	C2	SE	177.2°	179.7°
C3	C1	N1	C	178.0°	179.7°
C1	C3	C4	H1	0.9°	0.0°
C3	C1	C2	H3	2.9°	0.3°
C1	C3	C15	H9	1.1°	0.1°
C1	C2	SE	H3	180.0°	180.0°
C1	C2	SE	C	1.1°	0.0°
C2	C1	N1	C	0.5°	0.0°
SE	C2	C1	N1	1.2°	0.0°
C2	SE	C	N1	0.8°	0.0°
C2	SE	C	N	179.6°	180.0°
C1	N1	C	SE	0.4°	0.0°
C1	N1	C	N	179.3°	180.0°
N1	C1	C2	H3	178.8°	180.0°
SE	C	N1	N	178.9°	180.0°
C	SE	C2	H3	178.9°	180.0°
SE	C	N	H13	0.0°	0.1°
SE	C	N	H14	120.0°	179.9°
N1	C	N	H13	178.7°	180.0°
N1	C	N	H14	61.2°	0.0°
C	N	H13	H14	120.0°	180.0°
H1	C4	C5	H10	0.1°	0.0°
H2	C12	C11	H4	0.2°	0.3°
H2	C12	C13	H11	0.3°	0.3°
H4	C11	C10	H12	0.3°	0.0°
H7	C14	C15	H9	0.7°	0.1°
H8	C9	C10	H12	0.7°	0.1°

Release date:	2023-05-03
Definition date:	2022-09-05
Last modified:	2023-04-28
Release status:	REL
Processing site:	PDBE
Derived from:	8AWH