WHB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.48Å	1.44Å
N1	C3	sing	1.48Å	1.45Å
C3	C4	sing	1.54Å	1.51Å
C2	C5	sing	1.54Å	1.49Å
C4	C5	sing	1.54Å	1.50Å
C4	C6	sing	1.53Å	1.52Å
C5	C6	sing	1.53Å	1.50Å
C2	C9	sing	1.51Å	1.55Å
N1	C10	sing	1.35Å	1.36Å
C10	C11	sing	1.51Å	1.52Å
C11	C12	sing	1.51Å	1.49Å
C12	C13	sing	1.38Å	1.45Å	Aromatic
C13	C14	doub	1.33Å	1.50Å	Aromatic
C14	S15	sing	1.76Å	1.51Å	Aromatic
C12	C16	doub	1.33Å	1.40Å	Aromatic
S15	C16	sing	1.76Å	1.66Å	Aromatic
C10	O17	doub	1.21Å	1.21Å
C9	O18	doub	1.21Å	1.27Å
C9	O19	sing	1.34Å	1.27Å
C11	H25	sing	1.09Å	1.10Å
C11	H26	sing	1.09Å	1.10Å
C13	H27	sing	1.08Å	1.08Å
C16	H29	sing	1.08Å	1.08Å
C2	H20	sing	1.09Å	1.10Å
C3	H22	sing	1.09Å	1.10Å
C3	H21	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H24	sing	1.09Å	1.10Å
C6	H23	sing	1.09Å	1.10Å
C14	H28	sing	1.08Å	1.08Å
O19	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C3	115.8°	104.3°
N1	C2	C5	104.3°	104.6°
N1	C2	C9	112.5°	110.4°
C2	N1	C10	117.3°	127.8°
N1	C2	H20	110.5°	110.4°
N1	C3	C4	102.9°	104.6°
C3	N1	C10	126.2°	127.8°
N1	C3	H22	111.1°	110.4°
N1	C3	H21	111.1°	110.4°
C3	C4	C5	108.4°	105.0°
C3	C4	C6	118.5°	118.2°
C4	C3	H22	111.1°	110.4°
C4	C3	H21	111.1°	110.4°
C3	C4	H7	118.6°	117.6°
C2	C5	C4	108.2°	105.0°
C2	C5	C6	118.9°	118.2°
C5	C2	C9	110.6°	110.4°
C5	C2	H20	109.8°	110.4°
C2	C5	H8	118.4°	117.6°
C5	C4	C6	59.4°	59.7°
C4	C5	C6	60.9°	59.7°
C5	C4	H7	118.8°	121.9°
C4	C5	H8	118.1°	121.8°
C4	C6	C5	59.7°	60.6°
C6	C4	H7	118.5°	120.3°
C4	C6	H24	120.0°	117.4°
C4	C6	H23	120.0°	117.5°
C6	C5	H8	118.2°	120.2°
C5	C6	H24	120.0°	117.4°
C5	C6	H23	120.1°	117.5°
C2	C9	O18	116.1°	120.0°
C2	C9	O19	119.1°	120.0°
C9	C2	H20	109.0°	110.5°
N1	C10	C11	115.2°	120.0°
N1	C10	O17	120.8°	120.0°
C10	C11	C12	113.7°	109.5°
C11	C10	O17	124.1°	120.0°
C10	C11	H25	108.4°	109.5°
C10	C11	H26	108.4°	109.5°
C11	C12	C13	123.3°	122.5°
C11	C12	C16	129.2°	122.5°
C12	C11	H25	108.4°	109.4°
C12	C11	H26	108.4°	109.5°
C12	C13	C14	111.8°	114.9°
C13	C12	C16	107.5°	114.9°
C12	C13	H27	124.1°	122.6°
C13	C14	S15	109.0°	109.6°
C14	C13	H27	124.1°	122.5°
C13	C14	H28	125.5°	125.2°
C14	S15	C16	99.9°	90.9°
S15	C14	H28	125.5°	125.2°
C12	C16	S15	111.6°	109.6°
C12	C16	H29	124.2°	125.3°
S15	C16	H29	124.2°	125.1°
O18	C9	O19	124.7°	120.0°
C9	O19	H1	109.5°	117.0°
H25	C11	H26	109.5°	109.4°
H22	C3	H21	109.5°	110.5°
H24	C6	H23	109.5°	115.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C3	C10	169.8°	179.8°
C2	N1	C3	C4	6.2°	39.6°
N1	C2	C5	C9	121.2°	118.7°
N1	C2	C5	H20	118.5°	118.8°
N1	C2	C5	C4	4.3°	23.9°
N1	C2	C5	C6	61.9°	39.4°
N1	C2	C9	H20	123.0°	122.5°
C2	N1	C10	C11	179.3°	175.3°
C2	N1	C10	O17	0.5°	4.4°
N1	C2	C9	O18	150.6°	41.6°
N1	C2	C9	O19	29.3°	138.3°
C2	N1	C3	H22	125.1°	158.4°
C2	N1	C3	H21	112.7°	79.2°
N1	C2	C5	H8	142.2°	162.9°
N1	C3	C4	H22	118.9°	118.8°
N1	C3	C4	H21	119.0°	118.8°
C3	N1	C2	C5	6.8°	39.6°
N1	C3	C4	C5	3.0°	23.9°
N1	C3	C4	C6	61.6°	39.5°
C3	N1	C2	C9	126.7°	158.3°
C3	N1	C10	C11	9.6°	5.0°
C3	N1	C10	O17	169.1°	175.3°
C3	N1	C2	H20	111.2°	79.1°
N1	C3	H22	H21	123.1°	122.4°
N1	C3	C4	H7	142.5°	163.0°
C3	C4	C5	C2	0.8°	0.0°
C3	C4	C5	C6	112.7°	114.2°
C3	C4	C5	H7	139.4°	136.9°
C3	C4	C6	H7	156.0°	157.0°
C4	C3	N1	C10	176.0°	140.1°
C4	C3	H22	H21	123.0°	122.4°
C3	C4	C5	H8	138.9°	136.9°
C3	C4	C6	H24	13.8°	16.1°
C3	C4	C6	H23	155.0°	160.8°
C2	C5	C4	C6	113.5°	114.2°
C2	C5	C4	H8	138.0°	136.9°
C2	C5	C6	H8	156.0°	157.1°
C5	C2	C9	H20	120.8°	122.4°
C5	C2	N1	C10	177.5°	140.1°
C5	C2	C9	O18	93.2°	73.5°
C5	C2	C9	O19	87.0°	106.6°
C2	C5	C4	H7	138.6°	136.9°
C2	C5	C6	H24	13.6°	16.2°
C2	C5	C6	H23	154.8°	160.8°
C5	C4	C6	H7	108.4°	111.5°
C4	C5	C6	H8	108.3°	111.4°
C4	C5	C2	C9	125.5°	142.6°
C4	C5	C2	H20	114.2°	94.9°
C5	C4	C3	H22	121.9°	142.6°
C5	C4	C3	H21	116.0°	94.9°
C5	C4	C6	H24	109.4°	107.6°
C5	C4	C6	H23	109.4°	107.7°
C6	C4	C3	H22	57.3°	79.3°
C6	C4	C3	H21	179.4°	158.2°
C4	C6	H24	H23	144.9°	145.4°
C6	C5	C2	C9	59.4°	79.3°
C6	C5	C2	H20	179.7°	158.2°
C5	C6	H24	H23	144.9°	145.3°
C9	C2	N1	C10	62.5°	21.4°
C2	C9	O18	O19	179.8°	179.9°
C9	C2	C5	H8	96.6°	78.3°
C2	C9	O19	H1	179.8°	180.0°
N1	C10	C11	O17	178.7°	179.7°
N1	C10	C11	C12	84.6°	179.7°
N1	C10	C11	H25	36.0°	59.7°
N1	C10	C11	H26	154.8°	60.3°
C10	N1	C2	H20	59.5°	101.1°
C10	N1	C3	H22	65.1°	21.4°
C10	N1	C3	H21	57.0°	101.1°
C10	C11	C12	H25	120.6°	120.0°
C10	C11	C12	H26	120.6°	120.0°
C10	C11	C12	C13	69.4°	90.0°
C10	C11	C12	C16	112.1°	90.0°
C10	C11	H25	H26	118.1°	120.0°
C11	C12	C13	C16	178.7°	179.9°
C11	C12	C13	C14	178.0°	180.0°
C11	C12	C16	S15	179.4°	179.8°
C12	C11	C10	O17	94.1°	0.0°
C12	C11	H25	H26	118.1°	119.9°
C11	C12	C13	H27	2.0°	0.3°
C11	C12	C16	H29	0.6°	0.1°
C12	C13	C14	H27	180.0°	179.7°
C12	C13	C14	S15	3.4°	0.2°
C13	C12	C16	S15	1.9°	0.3°
C13	C12	C11	H25	169.9°	30.1°
C13	C12	C11	H26	51.2°	150.0°
C13	C12	C16	H29	178.0°	180.0°
C12	C13	C14	H28	176.6°	179.7°
C13	C14	S15	H28	180.0°	180.0°
C14	C13	C12	C16	0.8°	0.0°
C13	C14	S15	C16	4.0°	0.3°
C14	S15	C16	C12	3.8°	0.3°
S15	C14	C13	H27	176.6°	179.9°
C14	S15	C16	H29	176.2°	180.0°
C12	C16	S15	H29	180.0°	179.7°
C16	C12	C11	H25	8.5°	150.0°
C16	C12	C11	H26	127.3°	30.0°
C16	C12	C13	H27	179.3°	179.7°
C16	S15	C14	H28	176.0°	179.6°
O17	C10	C11	H25	145.2°	120.0°
O17	C10	C11	H26	26.5°	120.0°
O18	C9	C2	H20	27.6°	164.1°
O18	C9	O19	H1	0.0°	0.1°
O19	C9	C2	H20	152.2°	15.8°
H27	C13	C14	H28	3.4°	0.0°
H20	C2	C5	H8	23.7°	44.1°
H22	C3	C4	H7	98.6°	78.3°
H21	C3	C4	H7	23.5°	44.2°
H7	C4	C5	H8	0.6°	0.0°
H7	C4	C6	H24	142.2°	140.9°
H7	C4	C6	H23	1.0°	3.9°
H8	C5	C6	H24	142.4°	140.9°
H8	C5	C6	H23	1.1°	3.8°

Release date:	2023-06-14
Definition date:	2023-05-12
Last modified:	2023-06-09
Release status:	REL
Processing site:	RCSB
Derived from:	7FZN