RKW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N4	C5	sing	1.39Å	1.33Å
C5	C6	doub	1.39Å	1.41Å	Aromatic
C5	N3	sing	1.32Å	1.34Å	Aromatic
C6	C7	sing	1.40Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.40Å	1.41Å	Aromatic
C11	C12	sing	1.39Å	1.38Å	Aromatic
N3	C4	doub	1.33Å	1.34Å	Aromatic
C7	C9	sing	1.48Å	1.49Å
C7	C8	doub	1.40Å	1.39Å	Aromatic
C9	C16	doub	1.39Å	1.39Å	Aromatic
C12	O2	sing	1.35Å	1.37Å	Aromatic
C12	C15	doub	1.41Å	1.39Å	Aromatic
O2	C13	sing	1.34Å	1.38Å	Aromatic
C4	C8	sing	1.39Å	1.39Å	Aromatic
C4	N2	sing	1.39Å	1.42Å
C16	C15	sing	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.47Å	1.44Å	Aromatic
N2	C3	sing	1.35Å	1.37Å
C13	C14	doub	1.34Å	1.33Å	Aromatic
C3	C2	sing	1.51Å	1.52Å
C3	O1	doub	1.21Å	1.23Å
C2	N1	sing	1.47Å	1.46Å
N1	C1	sing	1.47Å	1.47Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N1	H4	sing	1.01Å	1.00Å
C2	H6	sing	1.09Å	1.10Å
C2	H7	sing	1.09Å	1.10Å
N2	H8	sing	0.97Å	1.00Å
N4	H9	sing	0.97Å	1.00Å
N4	H10	sing	0.97Å	1.00Å
C6	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å
C16	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N4	C5	C6	121.2°	119.6°
N4	C5	N3	116.5°	119.6°
C5	N4	H9	109.5°	120.0°
C5	N4	H10	109.4°	120.0°
C6	C5	N3	122.2°	120.8°
C5	C6	C7	118.9°	119.1°
C5	C6	H11	120.5°	120.5°
C5	N3	C4	119.2°	121.8°
C6	C7	C9	122.6°	120.9°
C6	C7	C8	117.7°	118.3°
C7	C6	H11	120.6°	120.4°
C11	C10	C9	122.5°	120.6°
C10	C11	C12	116.3°	120.1°
C11	C10	H13	118.7°	119.7°
C10	C11	H14	121.9°	120.0°
C10	C9	C7	120.5°	120.0°
C10	C9	C16	119.0°	120.0°
C9	C10	H13	118.8°	119.7°
C11	C12	O2	126.3°	133.2°
C11	C12	C15	123.8°	119.5°
C12	C11	H14	121.9°	119.9°
N3	C4	C8	121.2°	120.8°
N3	C4	N2	115.7°	119.6°
C9	C7	C8	119.5°	120.8°
C7	C9	C16	120.4°	119.9°
C7	C8	C4	120.6°	119.1°
C7	C8	H12	119.7°	120.4°
C9	C16	C15	119.4°	119.4°
C9	C16	H17	120.3°	120.3°
O2	C12	C15	109.9°	107.2°
C12	O2	C13	105.8°	111.0°
C12	C15	C16	119.1°	120.3°
C12	C15	C14	105.8°	105.5°
O2	C13	C14	112.0°	110.1°
O2	C13	H15	124.0°	125.0°
C8	C4	N2	123.0°	119.6°
C4	C8	H12	119.7°	120.5°
C4	N2	C3	129.5°	120.0°
C4	N2	H8	115.3°	120.0°
C16	C15	C14	135.1°	134.2°
C15	C16	H17	120.3°	120.3°
C15	C14	C13	106.4°	106.2°
C15	C14	H16	126.8°	126.9°
N2	C3	C2	115.6°	120.0°
N2	C3	O1	125.0°	119.9°
C3	N2	H8	115.3°	120.0°
C14	C13	H15	124.0°	124.9°
C13	C14	H16	126.8°	126.9°
C2	C3	O1	119.5°	120.1°
C3	C2	N1	114.7°	109.5°
C3	C2	H6	108.1°	109.5°
C3	C2	H7	108.1°	109.5°
C2	N1	C1	112.3°	111.0°
C2	N1	H4	108.8°	111.0°
N1	C2	H6	108.1°	109.5°
N1	C2	H7	108.2°	109.5°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.5°	109.5°
N1	C1	H3	109.5°	109.5°
C1	N1	H4	108.7°	111.0°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H6	C2	H7	109.5°	109.5°
H9	N4	H10	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N4	C5	C6	N3	177.1°	180.0°
N4	C5	C6	C7	178.1°	180.0°
N4	C5	N3	C4	179.1°	180.0°
C5	N4	H9	H10	120.0°	179.9°
N4	C5	C6	H11	1.9°	0.1°
C5	C6	C7	H11	180.0°	180.0°
C6	C5	N3	C4	1.9°	0.0°
C5	C6	C7	C9	179.3°	179.9°
C5	C6	C7	C8	4.7°	0.0°
C6	C5	N4	H9	177.3°	0.1°
C6	C5	N4	H10	57.2°	180.0°
N3	C5	C6	C7	4.8°	0.0°
C5	N3	C4	C8	1.0°	0.0°
C5	N3	C4	N2	178.7°	180.0°
N3	C5	N4	H9	0.0°	179.9°
N3	C5	N4	H10	120.0°	0.0°
N3	C5	C6	H11	175.2°	180.0°
C6	C7	C9	C10	2.0°	179.9°
C6	C7	C9	C8	174.5°	179.9°
C6	C7	C9	C16	178.8°	0.0°
C6	C7	C8	C4	2.1°	0.0°
C6	C7	C8	H12	178.0°	180.0°
C11	C10	C9	H13	180.0°	179.9°
C10	C11	C12	H14	180.0°	180.0°
C11	C10	C9	C7	176.5°	180.0°
C11	C10	C9	C16	0.3°	0.1°
C10	C11	C12	O2	179.4°	180.0°
C10	C11	C12	C15	0.6°	0.0°
C9	C10	C11	C12	0.8°	0.0°
C10	C9	C7	C16	176.7°	179.9°
C10	C9	C7	C8	172.4°	0.1°
C10	C9	C16	C15	0.5°	0.1°
C9	C10	C11	H14	179.2°	179.9°
C10	C9	C16	H17	179.5°	180.0°
C11	C12	O2	C15	180.0°	180.0°
C11	C12	O2	C13	178.4°	180.0°
C11	C12	C15	C16	0.2°	0.0°
C11	C12	C15	C14	177.7°	180.0°
C12	C11	C10	H13	179.2°	179.9°
N3	C4	C8	C7	0.9°	0.0°
N3	C4	C8	N2	177.5°	180.0°
N3	C4	N2	C3	179.5°	5.1°
N3	C4	N2	H8	0.5°	174.8°
N3	C4	C8	H12	179.1°	180.0°
C9	C7	C8	C4	176.8°	179.9°
C7	C9	C16	C15	177.3°	180.0°
C9	C7	C6	H11	0.7°	0.0°
C9	C7	C8	H12	3.2°	0.0°
C7	C9	C10	H13	3.5°	0.1°
C7	C9	C16	H17	2.7°	0.1°
C8	C7	C9	C16	4.3°	180.0°
C7	C8	C4	H12	180.0°	180.0°
C7	C8	C4	N2	178.4°	180.0°
C8	C7	C6	H11	175.2°	180.0°
C9	C16	C15	C12	0.7°	0.1°
C9	C16	C15	H17	180.0°	179.9°
C9	C16	C15	C14	177.4°	180.0°
C16	C9	C10	H13	179.8°	180.0°
O2	C12	C15	C16	179.8°	180.0°
O2	C12	C15	C14	2.3°	0.0°
C12	O2	C13	C14	0.3°	0.1°
O2	C12	C11	H14	0.6°	0.1°
C12	O2	C13	H15	179.7°	180.0°
C15	C12	O2	C13	1.6°	0.0°
C12	C15	C16	C14	176.7°	180.0°
C12	C15	C14	C13	2.0°	0.0°
C15	C12	C11	H14	179.4°	180.0°
C12	C15	C14	H16	178.0°	180.0°
C12	C15	C16	H17	179.3°	180.0°
O2	C13	C14	C15	1.1°	0.0°
O2	C13	C14	H15	180.0°	179.9°
O2	C13	C14	H16	178.9°	180.0°
C8	C4	N2	C3	2.9°	174.9°
C8	C4	N2	H8	177.1°	5.1°
C4	N2	C3	H8	180.0°	180.0°
C4	N2	C3	C2	168.2°	174.9°
C4	N2	C3	O1	12.6°	5.1°
N2	C4	C8	H12	1.6°	0.0°
C16	C15	C14	C13	179.0°	180.0°
C16	C15	C14	H16	1.0°	0.0°
C15	C14	C13	H16	180.0°	180.0°
C15	C14	C13	H15	178.9°	180.0°
C14	C15	C16	H17	2.6°	0.0°
N2	C3	C2	O1	179.3°	179.9°
N2	C3	C2	N1	142.6°	180.0°
N2	C3	C2	H6	21.8°	59.9°
N2	C3	C2	H7	96.6°	60.0°
C3	C2	N1	H6	120.8°	120.0°
C3	C2	N1	H7	120.8°	120.0°
C3	C2	N1	C1	87.3°	180.0°
C3	C2	N1	H4	33.1°	56.1°
C3	C2	H6	H7	117.6°	120.0°
C2	C3	N2	H8	11.9°	5.1°
O1	C3	C2	N1	38.1°	0.0°
O1	C3	C2	H6	158.9°	120.0°
O1	C3	C2	H7	82.7°	120.0°
O1	C3	N2	H8	167.4°	174.9°
C2	N1	C1	H4	120.4°	124.0°
C2	N1	C1	H1	180.0°	180.0°
C2	N1	C1	H2	60.0°	60.0°
C2	N1	C1	H3	60.0°	60.0°
N1	C2	H6	H7	117.6°	120.0°
N1	C1	H1	H2	120.0°	120.0°
N1	C1	H1	H3	120.0°	120.0°
N1	C1	H2	H3	120.0°	120.0°
C1	N1	C2	H6	151.9°	60.0°
C1	N1	C2	H7	33.4°	60.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	N1	H4	59.5°	56.0°
H2	C1	N1	H4	179.6°	176.0°
H3	C1	N1	H4	60.4°	64.0°
H4	N1	C2	H6	87.7°	63.9°
H4	N1	C2	H7	153.8°	176.0°
H13	C10	C11	H14	0.8°	0.0°
H15	C13	C14	H16	1.1°	0.0°

Release date:	2021-05-26
Definition date:	2020-10-01
Last modified:	2021-05-21
Release status:	REL
Processing site:	PDBE
Derived from:	7AJM