KJI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C3	doub	1.32Å	1.33Å	Aromatic
N	C4	sing	1.32Å	1.34Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C5	C1	sing	1.39Å	1.41Å	Aromatic
C5	N1	sing	1.40Å	1.41Å
C1	C	sing	1.51Å	1.51Å
O	C6	doub	1.21Å	1.23Å
N1	C6	sing	1.35Å	1.35Å
C6	C7	sing	1.51Å	1.52Å
C7	N2	sing	1.46Å	1.45Å
N2	C8	sing	1.39Å	1.37Å
C9	C8	doub	1.39Å	1.38Å	Aromatic
C9	C10	sing	1.39Å	1.38Å	Aromatic
C8	C16	sing	1.42Å	1.43Å	Aromatic
C10	N3	doub	1.31Å	1.32Å	Aromatic
C16	C15	doub	1.40Å	1.42Å	Aromatic
C16	C11	sing	1.42Å	1.42Å	Aromatic
C15	C14	sing	1.36Å	1.36Å	Aromatic
N3	C11	sing	1.34Å	1.37Å	Aromatic
C11	C12	doub	1.40Å	1.41Å	Aromatic
C14	C13	doub	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.36Å	1.37Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C3	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
N2	H13	sing	0.97Å	1.00Å
C14	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C9	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N	C4	117.1°	121.8°
N	C3	C2	123.5°	120.9°
N	C3	H8	118.2°	119.5°
N	C4	C5	124.1°	120.6°
N	C4	H2	118.0°	119.7°
C3	C2	C1	119.7°	119.2°
C2	C3	H8	118.2°	119.6°
C3	C2	H9	120.1°	120.4°
C4	C5	C1	118.0°	119.0°
C4	C5	N1	122.7°	120.5°
C5	C4	H2	117.9°	119.6°
C2	C1	C5	117.6°	118.4°
C2	C1	C	120.4°	120.8°
C1	C2	H9	120.1°	120.4°
C1	C5	N1	118.3°	120.5°
C5	C1	C	121.9°	120.9°
C5	N1	C6	128.9°	120.0°
C5	N1	H1	115.6°	120.0°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.5°	109.6°
C1	C	H12	109.5°	109.4°
O	C6	N1	123.5°	120.0°
O	C6	C7	120.9°	120.0°
N1	C6	C7	115.5°	120.0°
C6	N1	H1	115.6°	120.0°
C6	C7	N2	113.5°	109.4°
C6	C7	H3	108.4°	109.4°
C6	C7	H4	108.5°	109.4°
C7	N2	C8	124.3°	120.0°
N2	C7	H3	108.5°	109.5°
N2	C7	H4	108.4°	109.5°
C7	N2	H13	105.7°	120.1°
N2	C8	C9	122.4°	121.0°
N2	C8	C16	119.9°	121.1°
C8	N2	H13	105.7°	120.0°
C8	C9	C10	119.8°	119.7°
C9	C8	C16	117.8°	117.9°
C8	C9	H16	120.1°	120.2°
C9	C10	N3	124.9°	121.9°
C9	C10	H5	117.6°	119.1°
C10	C9	H16	120.1°	120.1°
C8	C16	C15	123.6°	121.4°
C8	C16	C11	118.0°	119.0°
C10	N3	C11	117.1°	121.6°
N3	C10	H5	117.5°	119.0°
C15	C16	C11	118.4°	119.7°
C16	C15	C14	120.7°	119.6°
C16	C15	H7	119.6°	120.2°
C16	C11	N3	122.5°	120.0°
C16	C11	C12	119.2°	119.1°
C15	C14	C13	120.7°	120.8°
C14	C15	H7	119.6°	120.2°
C15	C14	H14	119.7°	119.6°
N3	C11	C12	118.3°	121.0°
C11	C12	C13	120.3°	119.8°
C11	C12	H15	119.8°	120.1°
C14	C13	C12	120.7°	121.1°
C14	C13	H6	119.6°	119.4°
C13	C14	H14	119.7°	119.6°
C12	C13	H6	119.7°	119.5°
C13	C12	H15	119.8°	120.1°
H3	C7	H4	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.4°
H11	C	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C3	C2	H8	180.0°	179.9°
C3	N	C4	C5	0.4°	0.0°
N	C3	C2	C1	0.3°	0.3°
C3	N	C4	H2	179.6°	179.8°
N	C3	C2	H9	179.7°	180.0°
C4	N	C3	C2	0.1°	0.1°
N	C4	C5	H2	180.0°	179.8°
N	C4	C5	C1	0.2°	0.2°
N	C4	C5	N1	168.3°	179.8°
C4	N	C3	H8	179.9°	180.0°
C3	C2	C1	H9	180.0°	179.7°
C3	C2	C1	C5	0.4°	0.5°
C3	C2	C1	C	177.2°	179.9°
C4	C5	C1	C2	0.2°	0.5°
C4	C5	C1	N1	168.6°	180.0°
C4	C5	C1	C	176.9°	180.0°
C4	C5	N1	C6	25.2°	24.8°
C4	C5	N1	H1	154.8°	155.0°
C2	C1	C5	C	176.7°	179.5°
C2	C1	C5	N1	168.4°	179.5°
C1	C2	C3	H8	179.7°	179.7°
C2	C1	C	H10	91.6°	89.5°
C2	C1	C	H11	148.4°	30.5°
C2	C1	C	H12	28.4°	150.6°
C1	C5	N1	C6	142.9°	155.2°
C1	C5	N1	H1	37.2°	25.0°
C1	C5	C4	H2	179.8°	180.0°
C5	C1	C2	H9	179.6°	179.8°
C5	C1	C	H10	91.7°	90.0°
C5	C1	C	H11	28.3°	150.0°
C5	C1	C	H12	148.3°	29.9°
N1	C5	C1	C	8.3°	0.0°
C5	N1	C6	O	36.3°	5.6°
C5	N1	C6	H1	180.0°	179.8°
C5	N1	C6	C7	148.2°	174.3°
N1	C5	C4	H2	11.7°	0.0°
C	C1	C2	H9	2.8°	0.2°
C1	C	H10	H11	120.0°	120.1°
C1	C	H10	H12	120.0°	119.9°
C1	C	H11	H12	120.0°	120.0°
O	C6	N1	C7	175.5°	179.9°
O	C6	C7	N2	137.3°	0.0°
O	C6	N1	H1	143.7°	174.6°
O	C6	C7	H3	102.1°	120.0°
O	C6	C7	H4	16.7°	120.0°
N1	C6	C7	N2	38.4°	179.9°
N1	C6	C7	H3	82.2°	60.0°
N1	C6	C7	H4	159.0°	60.0°
C6	C7	N2	H3	120.6°	119.9°
C6	C7	N2	H4	120.6°	120.0°
C6	C7	N2	C8	161.3°	179.9°
C7	C6	N1	H1	31.8°	5.5°
C6	C7	H3	H4	118.1°	120.0°
C6	C7	N2	H13	76.7°	0.1°
C7	N2	C8	H13	122.0°	179.9°
C7	N2	C8	C9	6.3°	0.1°
C7	N2	C8	C16	174.2°	180.0°
N2	C7	H3	H4	118.2°	120.1°
N2	C8	C9	C16	179.5°	179.9°
N2	C8	C9	C10	179.7°	180.0°
N2	C8	C16	C15	2.1°	0.0°
N2	C8	C16	C11	179.3°	180.0°
C8	N2	C7	H3	40.8°	60.1°
C8	N2	C7	H4	78.0°	60.0°
N2	C8	C9	H16	0.3°	0.0°
C8	C9	C10	H16	180.0°	180.0°
C8	C9	C10	N3	0.3°	0.0°
C9	C8	C16	C15	178.4°	180.0°
C9	C8	C16	C11	0.3°	0.0°
C8	C9	C10	H5	179.7°	180.0°
C9	C8	N2	H13	115.7°	180.0°
C10	C9	C8	C16	0.2°	0.0°
C9	C10	N3	H5	180.0°	179.9°
C9	C10	N3	C11	0.1°	0.0°
C8	C16	C15	C11	178.6°	180.0°
C8	C16	C15	C14	178.7°	180.0°
C8	C16	C11	N3	0.7°	0.0°
C8	C16	C11	C12	179.2°	180.0°
C8	C16	C15	H7	1.3°	0.0°
C16	C8	N2	H13	63.8°	0.1°
C16	C8	C9	H16	179.8°	180.0°
C10	N3	C11	C16	0.6°	0.0°
C10	N3	C11	C12	179.2°	180.0°
N3	C10	C9	H16	179.7°	180.0°
C16	C15	C14	H7	180.0°	180.0°
C15	C16	C11	N3	178.0°	180.0°
C15	C16	C11	C12	0.5°	0.0°
C16	C15	C14	C13	0.2°	0.1°
C16	C15	C14	H14	179.8°	179.9°
C11	C16	C15	C14	0.1°	0.0°
C16	C11	N3	C12	178.6°	180.0°
C16	C11	C12	C13	0.7°	0.1°
C11	C16	C15	H7	179.9°	180.0°
C16	C11	C12	H15	179.3°	179.9°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C12	0.0°	0.0°
C15	C14	C13	H6	180.0°	179.9°
N3	C11	C12	C13	177.9°	180.0°
C11	N3	C10	H5	179.9°	179.9°
N3	C11	C12	H15	2.1°	0.1°
C11	C12	C13	C14	0.4°	0.0°
C11	C12	C13	H15	180.0°	180.0°
C11	C12	C13	H6	179.6°	180.0°
C14	C13	C12	H6	180.0°	180.0°
C13	C14	C15	H7	179.8°	180.0°
C14	C13	C12	H15	179.6°	179.9°
C12	C13	C14	H14	180.0°	180.0°
H3	C7	N2	H13	162.8°	120.0°
H4	C7	N2	H13	44.0°	119.9°
H5	C10	C9	H16	0.3°	0.0°
H6	C13	C14	H14	0.0°	0.1°
H6	C13	C12	H15	0.4°	0.0°
H7	C15	C14	H14	0.1°	0.0°
H8	C3	C2	H9	0.3°	0.0°
H10	C	H11	H12	120.0°	120.0°

Release date:	2023-11-08
Definition date:	2023-08-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GAX