EHT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N16	O15	sing	1.21Å	1.42Å	Aromatic
N16	C17	doub	1.30Å	1.30Å	Aromatic
O15	C14	sing	1.34Å	1.35Å	Aromatic
C17	C19	sing	1.51Å	1.49Å
C17	C13	sing	1.42Å	1.43Å	Aromatic
C14	C18	sing	1.51Å	1.48Å
C14	C13	doub	1.37Å	1.37Å	Aromatic
C13	C8	sing	1.48Å	1.45Å
C8	N9	sing	1.34Å	1.39Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
N9	C10	doub	1.30Å	1.31Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.40Å	1.39Å	Aromatic
C2	N3	sing	1.32Å	1.34Å	Aromatic
C7	C6	sing	1.47Å	1.48Å
C7	N11	sing	1.38Å	1.42Å	Aromatic
N3	C4	doub	1.32Å	1.34Å	Aromatic
C6	C5	doub	1.40Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C10	N11	sing	1.35Å	1.35Å	Aromatic
N11	C12	sing	1.46Å	1.46Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C18	H9	sing	1.09Å	1.10Å
C18	H10	sing	1.09Å	1.10Å
C18	H11	sing	1.09Å	1.10Å
C19	H12	sing	1.09Å	1.10Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	N16	C17	106.2°	112.0°
N16	O15	C14	108.9°	111.9°
N16	C17	C19	119.3°	126.9°
N16	C17	C13	111.1°	106.3°
O15	C14	C18	116.1°	126.9°
O15	C14	C13	109.2°	106.2°
C19	C17	C13	129.6°	126.9°
C17	C19	H12	109.5°	109.4°
C17	C19	H13	109.5°	109.5°
C17	C19	H14	109.5°	109.5°
C17	C13	C14	104.4°	103.7°
C17	C13	C8	128.8°	128.2°
C18	C14	C13	134.6°	126.9°
C14	C18	H9	109.5°	109.5°
C14	C18	H10	109.5°	109.5°
C14	C18	H11	109.5°	109.5°
C14	C13	C8	126.7°	128.2°
C13	C8	N9	120.3°	126.3°
C13	C8	C7	129.5°	126.3°
N9	C8	C7	110.1°	107.4°
C8	N9	C10	105.2°	109.6°
C8	C7	C6	131.1°	126.9°
C8	C7	N11	104.9°	106.1°
N9	C10	N11	113.6°	109.5°
N9	C10	H3	123.2°	125.2°
C2	C1	C6	118.7°	119.0°
C1	C2	N3	123.6°	120.9°
C2	C1	H4	120.6°	120.5°
C1	C2	H5	118.2°	119.6°
C1	C6	C7	120.8°	121.0°
C1	C6	C5	118.2°	118.1°
C6	C1	H4	120.7°	120.5°
C2	N3	C4	117.0°	122.1°
N3	C2	H5	118.2°	119.5°
C6	C7	N11	123.9°	127.0°
C7	C6	C5	121.0°	120.9°
C7	N11	C10	105.9°	107.4°
C7	N11	C12	127.8°	126.3°
N3	C4	C5	123.6°	120.9°
N3	C4	H1	118.2°	119.5°
C6	C5	C4	118.8°	119.0°
C6	C5	H2	120.6°	120.5°
C5	C4	H1	118.2°	119.5°
C4	C5	H2	120.6°	120.5°
C10	N11	C12	126.0°	126.3°
N11	C10	H3	123.2°	125.3°
N11	C12	H6	109.5°	109.4°
N11	C12	H7	109.5°	109.5°
N11	C12	H8	109.5°	109.5°
H6	C12	H7	109.4°	109.5°
H6	C12	H8	109.5°	109.4°
H7	C12	H8	109.5°	109.5°
H9	C18	H10	109.5°	109.5°
H9	C18	H11	109.5°	109.5°
H10	C18	H11	109.4°	109.4°
H12	C19	H13	109.4°	109.5°
H12	C19	H14	109.5°	109.5°
H13	C19	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	N16	C17	C19	179.1°	179.8°
O15	N16	C17	C13	0.9°	0.2°
N16	O15	C14	C18	179.6°	179.8°
N16	O15	C14	C13	2.2°	0.1°
C17	N16	O15	C14	1.9°	0.0°
N16	C17	C19	C13	179.9°	180.0°
N16	C17	C13	C14	0.4°	0.2°
N16	C17	C13	C8	179.5°	180.0°
N16	C17	C19	H12	0.0°	90.0°
N16	C17	C19	H13	120.0°	29.9°
N16	C17	C19	H14	120.0°	149.9°
O15	C14	C13	C17	1.6°	0.2°
O15	C14	C18	C13	177.6°	179.9°
O15	C14	C13	C8	179.3°	180.0°
O15	C14	C18	H9	0.0°	85.2°
O15	C14	C18	H10	120.0°	34.8°
O15	C14	C18	H11	120.0°	154.8°
C19	C17	C13	C14	179.7°	179.8°
C19	C17	C13	C8	0.6°	0.0°
C17	C19	H12	H13	120.0°	120.0°
C17	C19	H12	H14	120.0°	120.0°
C17	C19	H13	H14	120.0°	120.0°
C17	C13	C14	C18	179.4°	179.7°
C17	C13	C14	C8	179.1°	179.8°
C17	C13	C8	N9	130.6°	130.9°
C17	C13	C8	C7	53.2°	49.2°
C13	C17	C19	H12	179.9°	90.0°
C13	C17	C19	H13	60.1°	150.0°
C13	C17	C19	H14	59.9°	30.1°
C18	C14	C13	C8	1.5°	0.1°
C14	C18	H9	H10	120.0°	120.0°
C14	C18	H9	H11	120.0°	120.0°
C14	C18	H10	H11	120.0°	120.0°
C14	C13	C8	N9	50.5°	49.4°
C14	C13	C8	C7	125.7°	130.6°
C13	C14	C18	H9	177.7°	94.8°
C13	C14	C18	H10	57.6°	145.2°
C13	C14	C18	H11	62.3°	25.2°
C13	C8	N9	C7	176.9°	180.0°
C13	C8	N9	C10	176.3°	179.9°
C13	C8	C7	C6	5.0°	0.0°
C13	C8	C7	N11	178.8°	179.7°
N9	C8	C7	C6	178.5°	180.0°
N9	C8	C7	N11	2.2°	0.3°
C8	N9	C10	N11	3.4°	0.2°
C8	N9	C10	H3	176.5°	179.9°
C7	C8	N9	C10	0.6°	0.0°
C8	C7	C6	C1	54.1°	52.9°
C8	C7	C6	N11	175.7°	179.7°
C8	C7	C6	C5	122.6°	127.1°
C8	C7	N11	C10	4.1°	0.4°
C8	C7	N11	C12	178.6°	179.7°
N9	C10	N11	C7	4.9°	0.4°
N9	C10	N11	H3	180.0°	179.7°
N9	C10	N11	C12	179.5°	179.7°
C2	C1	C6	H4	180.0°	180.0°
C1	C2	N3	H5	180.0°	179.9°
C2	C1	C6	C7	178.4°	180.0°
C1	C2	N3	C4	0.4°	0.1°
C2	C1	C6	C5	1.7°	0.0°
C6	C1	C2	N3	0.5°	0.1°
C1	C6	C7	C5	176.7°	180.0°
C1	C6	C7	N11	130.3°	126.8°
C1	C6	C5	C4	2.1°	0.0°
C1	C6	C5	H2	177.9°	180.0°
C6	C1	C2	H5	179.6°	180.0°
C2	N3	C4	C5	0.0°	0.1°
C2	N3	C4	H1	180.0°	179.9°
N3	C2	C1	H4	179.5°	179.9°
C7	C6	C5	C4	178.8°	180.0°
C6	C7	N11	C10	179.3°	179.9°
C6	C7	N11	C12	4.8°	0.0°
C7	C6	C5	H2	1.2°	0.0°
C7	C6	C1	H4	1.5°	0.1°
N11	C7	C6	C5	53.1°	53.2°
C7	N11	C10	C12	174.6°	179.9°
C7	N11	C10	H3	175.1°	179.9°
C7	N11	C12	H6	180.0°	90.0°
C7	N11	C12	H7	60.0°	150.0°
C7	N11	C12	H8	60.0°	30.0°
N3	C4	C5	C6	1.3°	0.1°
N3	C4	C5	H1	180.0°	180.0°
N3	C4	C5	H2	178.7°	180.0°
C4	N3	C2	H5	179.6°	180.0°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	H1	178.7°	180.0°
C5	C6	C1	H4	178.3°	180.0°
C10	N11	C12	H6	6.6°	89.9°
C10	N11	C12	H7	126.5°	30.1°
C10	N11	C12	H8	113.5°	150.2°
C12	N11	C10	H3	0.5°	0.0°
N11	C12	H6	H7	120.0°	120.0°
N11	C12	H6	H8	120.0°	120.0°
N11	C12	H7	H8	120.0°	120.1°
H1	C4	C5	H2	1.3°	0.0°
H4	C1	C2	H5	0.5°	0.0°
H6	C12	H7	H8	120.0°	120.0°
H9	C18	H10	H11	120.0°	120.0°
H12	C19	H13	H14	120.0°	120.1°

Release date:	2019-06-26
Definition date:	2018-03-23
Last modified:	2019-06-21
Release status:	REL
Processing site:	EBI
Derived from:	6G2C