KHW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C11	C6	sing	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.51Å	1.51Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C5	N5	sing	1.47Å	1.47Å
C1	C	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.52Å
N5	C4	sing	1.35Å	1.33Å	Aromatic
N5	N4	sing	1.29Å	1.35Å	Aromatic
N1	N	sing	1.45Å	1.42Å
C3	C2	sing	1.53Å	1.53Å
C3	C4	sing	1.51Å	1.51Å
C3	N	sing	1.47Å	1.48Å
C4	N2	doub	1.31Å	1.32Å	Aromatic
N4	N3	doub	1.29Å	1.30Å	Aromatic
N2	N3	sing	1.29Å	1.36Å	Aromatic
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.08Å	1.08Å
N	H9	sing	1.01Å	1.00Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.08Å	1.08Å
C11	H16	sing	1.08Å	1.08Å
C8	H17	sing	1.08Å	1.08Å
C9	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	120.2°	120.1°
C10	C11	C6	120.8°	120.0°
C11	C10	H15	119.9°	119.9°
C10	C11	H16	119.6°	120.1°
C10	C9	C8	119.7°	119.9°
C9	C10	H15	119.9°	120.0°
C10	C9	H18	120.2°	120.1°
C11	C6	C5	120.3°	120.0°
C11	C6	C7	118.3°	120.0°
C6	C11	H16	119.6°	119.9°
C9	C8	C7	120.2°	120.0°
C9	C8	H17	119.9°	119.9°
C8	C9	H18	120.2°	120.0°
C5	C6	C7	121.3°	120.0°
C6	C5	N5	113.6°	109.5°
C6	C5	H6	108.5°	109.5°
C6	C5	H7	108.4°	109.5°
C6	C7	C8	120.8°	120.0°
C6	C7	H8	119.6°	120.0°
C8	C7	H8	119.6°	120.0°
C7	C8	H17	119.9°	120.0°
C5	N5	C4	132.0°	126.4°
C5	N5	N4	118.9°	126.4°
N5	C5	H6	108.4°	109.5°
N5	C5	H7	108.4°	109.5°
C	C1	C2	113.0°	109.4°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C	C1	H13	108.6°	109.4°
C	C1	H14	108.6°	109.5°
C1	C2	C3	114.4°	109.4°
C1	C2	H3	108.2°	109.5°
C1	C2	H4	108.2°	109.5°
C2	C1	H13	108.6°	109.5°
C2	C1	H14	108.6°	109.5°
C4	N5	N4	109.1°	107.2°
N5	C4	C3	128.7°	126.6°
N5	C4	N2	108.8°	106.6°
N5	N4	N3	105.3°	108.8°
N1	N	C3	110.8°	111.0°
N	N1	H1	109.5°	111.0°
N	N1	H2	109.5°	111.0°
N1	N	H9	109.1°	111.0°
C2	C3	C4	109.7°	109.5°
C2	C3	N	111.3°	109.5°
C3	C2	H3	108.2°	109.4°
C3	C2	H4	108.2°	109.5°
C2	C3	H5	108.6°	109.5°
C4	C3	N	109.1°	109.4°
C3	C4	N2	122.6°	126.7°
C4	C3	H5	108.9°	109.5°
N	C3	H5	109.3°	109.5°
C3	N	H9	109.2°	111.0°
C4	N2	N3	105.2°	108.1°
N4	N3	N2	111.7°	109.4°
H1	N1	H2	109.5°	110.9°
H3	C2	H4	109.5°	109.5°
H6	C5	H7	109.4°	109.4°
H10	C	H11	109.4°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°
H13	C1	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H15	180.0°	180.0°
C10	C11	C6	H16	180.0°	179.9°
C11	C10	C9	C8	0.6°	0.3°
C10	C11	C6	C5	178.7°	180.0°
C10	C11	C6	C7	0.4°	0.2°
C11	C10	C9	H18	179.4°	180.0°
C9	C10	C11	C6	0.2°	0.1°
C10	C9	C8	H18	180.0°	179.7°
C10	C9	C8	C7	0.3°	0.3°
C9	C10	C11	H16	179.8°	180.0°
C10	C9	C8	H17	179.8°	179.7°
C11	C6	C5	C7	179.1°	179.8°
C11	C6	C7	C8	0.7°	0.2°
C11	C6	C5	N5	157.6°	90.2°
C11	C6	C5	H6	37.0°	29.8°
C11	C6	C5	H7	81.8°	149.7°
C11	C6	C7	H8	179.3°	179.7°
C6	C11	C10	H15	179.7°	179.9°
C9	C8	C7	C6	0.4°	0.0°
C9	C8	C7	H17	180.0°	180.0°
C9	C8	C7	H8	179.6°	180.0°
C8	C9	C10	H15	179.4°	179.7°
C5	C6	C7	C8	178.4°	180.0°
C6	C5	N5	H6	120.6°	120.0°
C6	C5	N5	H7	120.6°	120.0°
C6	C5	N5	C4	129.6°	90.0°
C6	C5	N5	N4	49.1°	89.8°
C6	C5	H6	H7	118.1°	120.0°
C5	C6	C7	H8	1.6°	0.1°
C5	C6	C11	H16	1.3°	0.1°
C6	C7	C8	H8	180.0°	180.0°
C7	C6	C5	N5	21.5°	90.0°
C7	C6	C5	H6	142.1°	150.0°
C7	C6	C5	H7	99.1°	30.0°
C7	C6	C11	H16	179.6°	179.7°
C6	C7	C8	H17	179.6°	180.0°
C7	C8	C9	H18	179.7°	180.0°
C5	N5	C4	N4	178.8°	179.8°
C5	N5	C4	C3	2.9°	0.1°
C5	N5	C4	N2	177.9°	179.8°
C5	N5	N4	N3	178.1°	179.8°
N5	C5	H6	H7	118.1°	120.0°
C	C1	C2	H13	120.5°	119.9°
C	C1	C2	H14	120.5°	120.0°
C	C1	C2	C3	178.9°	180.0°
C	C1	C2	H3	60.3°	60.1°
C	C1	C2	H4	58.2°	60.0°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
C	C1	H13	H14	118.4°	120.0°
C1	C2	C3	H3	120.7°	120.0°
C1	C2	C3	H4	120.7°	120.0°
C1	C2	C3	C4	61.2°	175.0°
C1	C2	C3	N	177.9°	65.0°
C1	C2	H3	H4	117.8°	120.1°
C1	C2	C3	H5	57.6°	55.0°
C2	C1	C	H10	180.0°	60.0°
C2	C1	C	H11	60.0°	180.0°
C2	C1	C	H12	60.0°	60.0°
C2	C1	H13	H14	118.4°	120.1°
N5	C4	C3	C2	114.4°	104.7°
N5	C4	C3	N2	179.1°	179.6°
N5	C4	C3	N	123.5°	135.3°
C4	N5	N4	N3	0.9°	0.4°
N5	C4	N2	N3	0.5°	0.3°
N5	C4	C3	H5	4.3°	15.3°
C4	N5	C5	H6	109.8°	30.1°
C4	N5	C5	H7	9.0°	150.0°
N4	N5	C4	C3	178.3°	179.9°
N4	N5	C4	N2	0.9°	0.4°
N5	N4	N3	N2	0.6°	0.3°
N4	N5	C5	H6	71.5°	150.2°
N4	N5	C5	H7	169.7°	30.2°
N1	N	C3	C2	154.1°	60.0°
N1	N	C3	C4	84.7°	60.0°
N1	N	C3	H9	120.2°	124.0°
N	N1	H1	H2	120.0°	123.9°
N1	N	C3	H5	34.2°	180.0°
C2	C3	C4	N	122.2°	120.0°
C2	C3	C4	H5	118.6°	120.0°
C2	C3	N	H5	119.9°	120.0°
C2	C3	C4	N2	66.6°	74.9°
C3	C2	H3	H4	117.8°	120.0°
C2	C3	N	H9	85.7°	64.0°
C3	C2	C1	H13	58.4°	60.1°
C3	C2	C1	H14	60.6°	60.0°
C4	C3	N	H5	118.9°	120.0°
C3	C4	N2	N3	178.7°	180.0°
C4	C3	C2	H3	178.0°	55.0°
C4	C3	C2	H4	59.4°	64.9°
C4	C3	N	H9	35.5°	176.1°
N	C3	C4	N2	55.6°	45.0°
C3	N	N1	H1	180.0°	179.9°
C3	N	N1	H2	60.0°	56.1°
N	C3	C2	H3	57.2°	175.0°
N	C3	C2	H4	61.4°	55.0°
C4	N2	N3	N4	0.1°	0.0°
N2	C4	C3	H5	174.8°	165.0°
H1	N1	N	H9	59.8°	56.0°
H2	N1	N	H9	60.2°	67.8°
H3	C2	C3	H5	63.1°	65.0°
H3	C2	C1	H13	179.1°	180.0°
H3	C2	C1	H14	60.2°	59.9°
H4	C2	C3	H5	178.3°	175.0°
H4	C2	C1	H13	62.3°	59.9°
H4	C2	C1	H14	178.7°	180.0°
H5	C3	N	H9	154.4°	56.1°
H8	C7	C8	H17	0.4°	0.0°
H10	C	H11	H12	120.0°	120.0°
H10	C	C1	H13	59.5°	60.0°
H10	C	C1	H14	59.5°	180.0°
H11	C	C1	H13	60.5°	60.0°
H11	C	C1	H14	179.5°	59.9°
H12	C	C1	H13	179.5°	180.0°
H12	C	C1	H14	60.5°	60.0°
H15	C10	C11	H16	0.2°	0.0°
H15	C10	C9	H18	0.6°	0.0°
H17	C8	C9	H18	0.3°	0.0°

Release date:	2020-07-08
Definition date:	2019-05-22
Last modified:	2020-07-03
Release status:	REL
Processing site:	PDBE
Derived from:	6RSV