69W

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.39Å	1.38Å	Aromatic
N16	N15	sing	1.40Å	1.33Å	Aromatic
N16	C17	doub	1.31Å	1.31Å	Aromatic
N15	C14	sing	1.35Å	1.32Å	Aromatic
C17	C13	sing	1.41Å	1.41Å	Aromatic
C11	C12	sing	1.38Å	1.39Å	Aromatic
C14	C13	doub	1.38Å	1.41Å	Aromatic
C14	N18	sing	1.39Å	1.44Å
C13	C9	sing	1.48Å	1.53Å
C9	C8	doub	1.39Å	1.39Å	Aromatic
C12	C7	doub	1.39Å	1.39Å	Aromatic
C8	C7	sing	1.39Å	1.39Å	Aromatic
C7	C5	sing	1.48Å	1.52Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.37Å	Aromatic
C6	C1	doub	1.39Å	1.38Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.39Å	1.37Å	Aromatic
C1	N	sing	1.40Å	1.46Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
N15	H11	sing	0.97Å	1.00Å
C17	H12	sing	1.08Å	1.08Å
N18	H13	sing	0.97Å	1.00Å
N18	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	119.6°	120.1°
C10	C11	C12	121.1°	120.2°
C11	C10	H8	120.2°	120.0°
C10	C11	H9	119.5°	119.8°
C10	C9	C13	122.7°	120.1°
C10	C9	C8	119.2°	119.9°
C9	C10	H8	120.2°	119.9°
N15	N16	C17	109.2°	108.9°
N16	N15	C14	111.2°	108.3°
N16	N15	H11	124.4°	125.8°
N16	C17	C13	108.2°	108.3°
N16	C17	H12	125.9°	125.8°
N15	C14	C13	107.0°	107.2°
N15	C14	N18	125.5°	126.4°
C14	N15	H11	124.4°	125.8°
C17	C13	C14	104.3°	107.3°
C17	C13	C9	124.8°	126.4°
C13	C17	H12	125.9°	125.9°
C11	C12	C7	119.4°	120.2°
C12	C11	H9	119.5°	119.9°
C11	C12	H10	120.3°	119.9°
C13	C14	N18	127.5°	126.4°
C14	C13	C9	130.8°	126.3°
C14	N18	H13	109.5°	120.0°
C14	N18	H14	109.5°	120.0°
C13	C9	C8	118.0°	120.0°
C9	C8	C7	121.7°	119.7°
C9	C8	H7	119.1°	120.2°
C12	C7	C8	119.0°	119.9°
C12	C7	C5	124.6°	120.1°
C7	C12	H10	120.3°	120.0°
C8	C7	C5	116.3°	120.1°
C7	C8	H7	119.2°	120.1°
C7	C5	C4	119.6°	120.1°
C7	C5	C6	120.4°	120.1°
C4	C5	C6	119.8°	119.8°
C5	C4	C3	120.0°	120.1°
C5	C4	H5	120.0°	120.0°
C5	C6	C1	119.4°	119.8°
C5	C6	H6	120.3°	120.1°
C4	C3	C2	120.1°	120.2°
C4	C3	H4	120.0°	120.0°
C3	C4	H5	120.0°	120.0°
C6	C1	C2	120.3°	120.0°
C6	C1	N	119.2°	120.0°
C1	C6	H6	120.3°	120.1°
C3	C2	C1	120.3°	120.1°
C3	C2	H3	119.8°	119.9°
C2	C3	H4	120.0°	119.9°
C2	C1	N	120.4°	120.0°
C1	C2	H3	119.8°	119.9°
C1	N	H1	109.5°	120.0°
C1	N	H2	109.5°	120.0°
H1	N	H2	109.4°	120.0°
H13	N18	H14	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H8	180.0°	179.8°
C10	C11	C12	H9	180.0°	179.7°
C11	C10	C9	C13	178.0°	180.0°
C11	C10	C9	C8	0.9°	0.0°
C10	C11	C12	C7	1.2°	0.6°
C10	C11	C12	H10	178.7°	180.0°
C10	C9	C13	C17	57.1°	129.6°
C9	C10	C11	C12	0.7°	0.2°
C10	C9	C13	C14	128.1°	50.0°
C10	C9	C13	C8	177.1°	179.9°
C10	C9	C8	C7	1.6°	0.0°
C10	C9	C8	H7	178.4°	179.9°
C9	C10	C11	H9	179.3°	180.0°
N16	N15	C14	H11	180.0°	180.0°
N15	N16	C17	C13	0.7°	0.4°
N16	N15	C14	C13	0.9°	0.0°
N16	N15	C14	N18	179.9°	180.0°
N15	N16	C17	H12	179.3°	180.0°
C17	N16	N15	C14	0.1°	0.3°
N16	C17	C13	H12	180.0°	179.6°
N16	C17	C13	C14	1.2°	0.5°
N16	C17	C13	C9	177.2°	179.8°
C17	N16	N15	H11	179.9°	179.8°
N15	C14	C13	C17	1.3°	0.3°
N15	C14	C13	N18	179.0°	180.0°
N15	C14	C13	C9	176.9°	180.0°
N15	C14	N18	H13	180.0°	179.9°
N15	C14	N18	H14	60.0°	0.0°
C17	C13	C14	C9	175.7°	179.7°
C17	C13	C14	N18	179.8°	179.7°
C17	C13	C9	C8	120.1°	50.3°
C11	C12	C7	H10	180.0°	179.5°
C11	C12	C7	C8	1.9°	0.6°
C11	C12	C7	C5	177.7°	179.7°
C12	C11	C10	H8	179.3°	180.0°
C14	C13	C9	C8	54.8°	130.0°
C13	C14	N15	H11	179.1°	179.9°
C14	C13	C17	H12	178.8°	180.0°
C13	C14	N18	H13	1.2°	0.1°
C13	C14	N18	H14	121.2°	180.0°
N18	C14	C13	C9	4.1°	0.0°
N18	C14	N15	H11	0.1°	0.0°
C14	N18	H13	H14	120.0°	179.9°
C13	C9	C8	C7	178.8°	179.9°
C13	C9	C8	H7	1.2°	0.0°
C13	C9	C10	H8	2.0°	0.2°
C9	C13	C17	H12	2.8°	0.2°
C9	C8	C7	C12	2.1°	0.3°
C9	C8	C7	H7	180.0°	179.9°
C9	C8	C7	C5	178.2°	180.0°
C8	C9	C10	H8	179.1°	179.7°
C12	C7	C8	C5	176.1°	179.7°
C12	C7	C5	C4	152.1°	179.7°
C12	C7	C5	C6	32.5°	0.1°
C12	C7	C8	H7	177.9°	179.8°
C7	C12	C11	H9	178.8°	179.7°
C8	C7	C5	C4	32.0°	0.0°
C8	C7	C5	C6	143.4°	179.7°
C8	C7	C12	H10	178.1°	179.9°
C7	C5	C4	C6	175.4°	179.8°
C7	C5	C4	C3	176.7°	179.9°
C7	C5	C6	C1	178.0°	179.7°
C7	C5	C4	H5	3.3°	0.0°
C7	C5	C6	H6	2.0°	0.2°
C5	C7	C8	H7	1.8°	0.1°
C5	C7	C12	H10	2.3°	0.3°
C5	C4	C3	H5	180.0°	179.9°
C4	C5	C6	C1	2.6°	0.6°
C5	C4	C3	C2	0.0°	0.0°
C5	C4	C3	H4	180.0°	180.0°
C4	C5	C6	H6	177.4°	180.0°
C6	C5	C4	C3	1.3°	0.3°
C5	C6	C1	H6	180.0°	179.5°
C5	C6	C1	C2	2.6°	0.5°
C5	C6	C1	N	179.4°	179.7°
C6	C5	C4	H5	178.7°	179.8°
C4	C3	C2	H4	180.0°	180.0°
C4	C3	C2	C1	0.0°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C6	C1	C2	C3	1.3°	0.3°
C6	C1	C2	N	177.9°	179.7°
C6	C1	N	H1	180.0°	179.8°
C6	C1	N	H2	60.0°	0.6°
C6	C1	C2	H3	178.7°	179.8°
C3	C2	C1	H3	180.0°	180.0°
C3	C2	C1	N	179.3°	180.0°
C2	C3	C4	H5	180.0°	179.9°
C2	C1	N	H1	2.1°	0.0°
C2	C1	N	H2	122.0°	179.7°
C1	C2	C3	H4	180.0°	180.0°
C2	C1	C6	H6	177.4°	180.0°
C1	N	H1	H2	120.0°	179.6°
N	C1	C2	H3	0.7°	0.0°
N	C1	C6	H6	0.6°	0.3°
H3	C2	C3	H4	0.0°	0.0°
H4	C3	C4	H5	0.0°	0.1°
H8	C10	C11	H9	0.7°	0.3°
H9	C11	C12	H10	1.2°	0.3°

Release date:	2016-04-06
Definition date:	2016-02-23
Last modified:	2016-04-01
Release status:	REL
Processing site:	EBI
Derived from:	5IBF