JIK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	sing	1.55Å	1.55Å
C15	C11	sing	1.54Å	1.54Å
C7	N3	doub	1.30Å	1.31Å	Aromatic
C7	C4	sing	1.46Å	1.46Å	Aromatic
C16	C17	sing	1.55Å	1.56Å
N3	N1	sing	1.40Å	1.39Å	Aromatic
C4	C8	doub	1.40Å	1.40Å	Aromatic
C4	C2	sing	1.41Å	1.41Å	Aromatic
C8	C6	sing	1.40Å	1.39Å	Aromatic
N1	C2	sing	1.37Å	1.36Å	Aromatic
N1	C11	sing	1.46Å	1.47Å
O13	C9	doub	1.21Å	1.34Å
C2	N5	doub	1.33Å	1.32Å	Aromatic
C6	C9	sing	1.47Å	1.48Å
C6	C10	doub	1.40Å	1.40Å	Aromatic
C9	O12	sing	1.35Å	1.22Å
C11	C14	sing	1.54Å	1.54Å
N5	C10	sing	1.31Å	1.31Å	Aromatic
C17	C14	sing	1.54Å	1.54Å
C7	H1	sing	1.08Å	1.08Å
C8	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C14	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
O12	H11	sing	0.97Å	0.95Å
C17	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	C11	106.0°	104.2°
C15	C16	C17	105.6°	102.7°
C16	C15	H7	110.4°	110.4°
C16	C15	H8	110.3°	110.5°
C15	C16	H9	110.4°	110.8°
C15	C16	H10	110.4°	110.7°
C15	C11	N1	111.4°	110.1°
C15	C11	C14	106.6°	106.6°
C15	C11	H4	108.6°	110.0°
C11	C15	H7	110.3°	110.5°
C11	C15	H8	110.3°	110.5°
N3	C7	C4	107.9°	107.6°
C7	N3	N1	110.1°	110.2°
N3	C7	H1	126.1°	126.3°
C7	C4	C8	135.0°	134.1°
C7	C4	C2	105.6°	106.4°
C4	C7	H1	126.0°	126.2°
C16	C17	C14	102.4°	104.2°
C17	C16	H9	110.5°	110.8°
C17	C16	H10	110.4°	110.8°
C16	C17	H12	111.2°	110.5°
C16	C17	H13	111.2°	110.5°
N3	N1	C2	109.0°	109.3°
N3	N1	C11	127.0°	125.3°
C8	C4	C2	119.5°	119.5°
C4	C8	C6	117.5°	117.9°
C4	C8	H2	121.2°	121.0°
C4	C2	N1	107.4°	106.6°
C4	C2	N5	120.8°	120.2°
C8	C6	C9	122.9°	120.4°
C8	C6	C10	119.0°	119.1°
C6	C8	H2	121.2°	121.0°
C2	N1	C11	124.0°	125.4°
N1	C2	N5	131.9°	133.3°
N1	C11	C14	112.0°	110.0°
N1	C11	H4	109.5°	110.0°
O13	C9	C6	121.1°	120.0°
O13	C9	O12	119.7°	120.0°
C2	N5	C10	120.9°	121.9°
C9	C6	C10	117.9°	120.4°
C6	C9	O12	119.1°	120.0°
C6	C10	N5	122.3°	121.4°
C6	C10	H3	118.9°	119.3°
C9	O12	H11	109.5°	117.0°
C11	C14	C17	104.2°	106.6°
C14	C11	H4	108.6°	110.1°
C11	C14	H5	110.8°	110.0°
C11	C14	H6	110.8°	110.0°
N5	C10	H3	118.9°	119.3°
C17	C14	H5	110.8°	110.1°
C17	C14	H6	110.8°	110.1°
C14	C17	H12	111.2°	110.5°
C14	C17	H13	111.2°	110.5°
H5	C14	H6	109.5°	110.0°
H7	C15	H8	109.4°	110.5°
H9	C16	H10	109.5°	110.8°
H12	C17	H13	109.5°	110.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	C11	H7	119.5°	118.6°
C16	C15	C11	H8	119.5°	118.7°
C15	C16	C17	H9	119.4°	118.3°
C15	C16	C17	H10	119.4°	118.2°
C16	C15	C11	N1	130.1°	142.9°
C16	C15	C11	C14	7.7°	23.6°
C15	C16	C17	C14	34.5°	37.9°
C16	C15	C11	H4	109.2°	95.7°
C16	C15	H7	H8	121.6°	122.6°
C15	C16	H9	H10	121.8°	123.3°
C15	C16	C17	H12	153.4°	156.6°
C15	C16	C17	H13	84.3°	80.8°
C11	C15	C16	C17	16.7°	37.9°
C15	C11	N1	N3	62.2°	57.2°
C15	C11	N1	C2	117.9°	122.8°
C15	C11	N1	C14	119.3°	117.2°
C15	C11	N1	H4	120.2°	121.4°
C15	C11	C14	H4	116.8°	119.2°
C15	C11	C14	C17	29.4°	0.0°
C15	C11	C14	H5	148.6°	119.3°
C15	C11	C14	H6	89.7°	119.3°
C11	C15	H7	H8	121.6°	122.7°
C11	C15	C16	H9	102.7°	156.2°
C11	C15	C16	H10	136.1°	80.4°
N3	C7	C4	H1	180.0°	179.7°
N3	C7	C4	C8	179.6°	180.0°
N3	C7	C4	C2	0.1°	0.5°
C7	N3	N1	C2	0.8°	0.0°
C7	N3	N1	C11	179.1°	180.0°
C4	C7	N3	N1	0.5°	0.3°
C7	C4	C8	C2	179.8°	179.5°
C7	C4	C8	C6	179.1°	180.0°
C7	C4	C2	N1	0.3°	0.5°
C7	C4	C2	N5	179.7°	179.8°
C7	C4	C8	H2	0.9°	1.0°
C16	C17	C14	C11	39.1°	23.6°
C16	C17	C14	H12	118.8°	118.7°
C16	C17	C14	H13	118.9°	118.7°
C16	C17	C14	H5	158.2°	95.7°
C16	C17	C14	H6	80.1°	142.9°
C17	C16	C15	H7	102.7°	80.8°
C17	C16	C15	H8	136.2°	156.6°
C17	C16	H9	H10	121.8°	123.4°
C16	C17	H12	H13	123.3°	122.6°
N3	N1	C2	C4	0.7°	0.3°
N3	N1	C2	C11	179.9°	180.0°
N3	N1	C2	N5	180.0°	179.9°
N3	N1	C11	C14	57.1°	60.0°
N1	N3	C7	H1	179.5°	180.0°
N3	N1	C11	H4	177.6°	178.6°
C4	C8	C6	H2	180.0°	179.1°
C8	C4	C2	N1	179.9°	179.9°
C8	C4	C2	N5	0.5°	0.2°
C4	C8	C6	C9	177.5°	179.1°
C4	C8	C6	C10	2.3°	0.9°
C8	C4	C7	H1	0.3°	0.3°
C2	C4	C8	C6	1.2°	0.5°
C4	C2	N1	N5	179.3°	179.7°
C4	C2	N1	C11	179.2°	179.7°
C4	C2	N5	C10	0.9°	0.4°
C2	C4	C7	H1	179.9°	179.8°
C2	C4	C8	H2	178.9°	179.6°
C8	C6	C9	O13	10.8°	0.0°
C8	C6	C9	C10	175.3°	180.0°
C8	C6	C9	O12	166.5°	180.0°
C8	C6	C10	N5	2.8°	1.2°
C8	C6	C10	H3	177.2°	179.7°
C2	N1	C11	C14	122.8°	120.0°
N1	C2	N5	C10	179.9°	180.0°
C2	N1	C11	H4	2.2°	1.4°
C11	N1	C2	N5	0.1°	0.1°
N1	C11	C14	H4	121.1°	121.4°
N1	C11	C14	C17	151.5°	119.3°
N1	C11	C14	H5	89.4°	121.4°
N1	C11	C14	H6	32.3°	0.0°
N1	C11	C15	H7	110.4°	24.3°
N1	C11	C15	H8	10.7°	98.4°
O13	C9	C6	O12	177.4°	180.0°
O13	C9	C6	C10	173.9°	180.0°
O13	C9	O12	H11	0.0°	0.0°
C2	N5	C10	C6	2.1°	0.9°
C2	N5	C10	H3	177.9°	180.0°
C9	C6	C10	N5	178.3°	178.9°
C9	C6	C8	H2	2.5°	0.0°
C9	C6	C10	H3	1.7°	0.3°
C6	C9	O12	H11	177.4°	180.0°
C10	C6	C9	O12	8.7°	0.0°
C6	C10	N5	H3	180.0°	179.1°
C10	C6	C8	H2	177.8°	180.0°
C11	C14	C17	H5	119.1°	119.3°
C11	C14	C17	H6	119.1°	119.3°
C11	C14	H5	H6	122.5°	121.3°
C14	C11	C15	H7	127.2°	95.0°
C14	C11	C15	H8	111.8°	142.3°
C11	C14	C17	H12	157.9°	142.3°
C11	C14	C17	H13	79.8°	95.1°
C17	C14	C11	H4	87.4°	119.2°
C17	C14	H5	H6	122.5°	121.5°
C14	C17	C16	H9	84.9°	156.2°
C14	C17	C16	H10	153.9°	80.3°
C14	C17	H12	H13	123.3°	122.6°
H4	C11	C14	H5	31.7°	0.1°
H4	C11	C14	H6	153.4°	121.4°
H4	C11	C15	H7	10.3°	145.7°
H4	C11	C15	H8	131.4°	23.0°
H5	C14	C17	H12	82.9°	23.0°
H5	C14	C17	H13	39.4°	145.7°
H6	C14	C17	H12	38.8°	98.4°
H6	C14	C17	H13	161.1°	24.2°
H7	C15	C16	H9	137.9°	37.6°
H7	C15	C16	H10	16.6°	160.9°
H8	C15	C16	H9	16.8°	85.0°
H8	C15	C16	H10	104.4°	38.4°
H9	C16	C17	H12	34.0°	85.1°
H9	C16	C17	H13	156.3°	37.6°
H10	C16	C17	H12	87.3°	38.4°
H10	C16	C17	H13	35.0°	161.0°

Release date:	2022-07-13
Definition date:	2022-04-27
Last modified:	2022-08-22
Release status:	REL
Processing site:	PDBE
Derived from:	7ZJQ