HWF

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	C12	sing	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C12	C7	doub	1.38Å	1.39Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C7	C6	sing	1.51Å	1.51Å
C6	C1	sing	1.53Å	1.54Å
C1	C2	sing	1.53Å	1.56Å
C1	C	sing	1.51Å	1.52Å
C5	C2	sing	1.54Å	1.56Å
C5	N	sing	1.48Å	1.50Å
O1	C	doub	1.21Å	1.21Å
C2	C3	sing	1.55Å	1.53Å
C	O	sing	1.34Å	1.31Å
N	C4	sing	1.49Å	1.49Å
C3	C4	sing	1.55Å	1.56Å
C6	H1	sing	1.09Å	1.10Å
C6	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C3	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
O	H11	sing	0.97Å	0.95Å
N	H12	sing	1.01Å	1.00Å
C12	H14	sing	1.08Å	1.08Å
C11	H15	sing	1.08Å	1.08Å
C10	H16	sing	1.08Å	1.08Å
C9	H17	sing	1.08Å	1.08Å
C8	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	119.7°	120.0°
C10	C11	C12	120.1°	120.0°
C10	C11	H15	120.0°	120.0°
C11	C10	H16	120.2°	120.0°
C10	C9	C8	120.2°	120.0°
C9	C10	H16	120.2°	120.0°
C10	C9	H17	119.9°	120.0°
C11	C12	C7	120.8°	120.0°
C11	C12	H14	119.6°	120.0°
C12	C11	H15	119.9°	120.0°
C9	C8	C7	120.8°	120.0°
C8	C9	H17	119.9°	120.0°
C9	C8	H18	119.6°	120.0°
C12	C7	C8	118.4°	120.0°
C12	C7	C6	120.8°	120.0°
C7	C12	H14	119.6°	120.0°
C8	C7	C6	120.8°	120.0°
C7	C8	H18	119.6°	120.0°
C7	C6	C1	114.3°	109.5°
C7	C6	H1	108.2°	109.5°
C7	C6	H2	108.2°	109.5°
C6	C1	C2	112.3°	109.5°
C6	C1	C	110.2°	109.4°
C1	C6	H1	108.3°	109.5°
C1	C6	H2	108.3°	109.5°
C6	C1	H3	107.3°	109.5°
C2	C1	C	112.0°	109.4°
C1	C2	C5	116.1°	110.3°
C1	C2	C3	114.2°	110.3°
C2	C1	H3	107.1°	109.5°
C1	C2	H10	107.2°	110.3°
C1	C	O1	122.3°	120.1°
C1	C	O	114.3°	120.0°
C	C1	H3	107.6°	109.5°
C2	C5	N	106.6°	107.1°
C5	C2	C3	104.0°	105.1°
C2	C5	H4	110.2°	109.9°
C2	C5	H5	110.2°	109.9°
C5	C2	H10	107.3°	110.3°
C5	N	C4	107.5°	105.8°
N	C5	H4	110.2°	109.9°
N	C5	H5	110.2°	110.0°
C5	N	H12	110.0°	111.1°
O1	C	O	123.3°	120.0°
C2	C3	C4	102.7°	102.9°
C2	C3	H8	111.1°	110.7°
C2	C3	H9	111.1°	110.9°
C3	C2	H10	107.6°	110.4°
C	O	H11	109.5°	117.0°
N	C4	C3	103.1°	103.2°
N	C4	H6	111.0°	110.7°
N	C4	H7	111.0°	110.8°
C4	N	H12	110.0°	111.0°
C3	C4	H6	111.0°	110.7°
C3	C4	H7	111.1°	110.7°
C4	C3	H8	111.1°	110.7°
C4	C3	H9	111.1°	110.7°
H1	C6	H2	109.5°	109.4°
H4	C5	H5	109.4°	110.0°
H6	C4	H7	109.5°	110.6°
H8	C3	H9	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H16	180.0°	180.0°
C10	C11	C12	H15	180.0°	180.0°
C11	C10	C9	C8	0.4°	0.2°
C10	C11	C12	C7	0.7°	0.0°
C10	C11	C12	H14	179.3°	179.9°
C11	C10	C9	H17	179.6°	180.0°
C9	C10	C11	C12	0.5°	0.0°
C10	C9	C8	H17	180.0°	179.8°
C10	C9	C8	C7	0.4°	0.6°
C9	C10	C11	H15	179.4°	180.0°
C10	C9	C8	H18	179.6°	180.0°
C11	C12	C7	H14	180.0°	179.9°
C11	C12	C7	C8	0.7°	0.4°
C11	C12	C7	C6	179.4°	180.0°
C12	C11	C10	H16	179.5°	180.0°
C9	C8	C7	C12	0.5°	0.6°
C9	C8	C7	H18	180.0°	179.4°
C9	C8	C7	C6	179.2°	179.7°
C8	C9	C10	H16	179.7°	179.7°
C12	C7	C8	C6	178.7°	179.6°
C12	C7	C6	C1	88.1°	90.4°
C12	C7	C6	H1	32.6°	149.6°
C12	C7	C6	H2	151.1°	29.6°
C7	C12	C11	H15	179.3°	179.9°
C12	C7	C8	H18	179.5°	179.9°
C8	C7	C6	C1	90.5°	90.0°
C8	C7	C6	H1	148.7°	30.0°
C8	C7	C6	H2	30.2°	150.0°
C8	C7	C12	H14	179.3°	179.7°
C7	C8	C9	H17	179.6°	179.6°
C7	C6	C1	H1	120.7°	120.0°
C7	C6	C1	H2	120.7°	120.0°
C7	C6	C1	C2	177.7°	174.4°
C7	C6	C1	C	56.7°	65.6°
C7	C6	H1	H2	117.8°	120.0°
C7	C6	C1	H3	60.3°	54.3°
C6	C7	C12	H14	0.6°	0.1°
C6	C7	C8	H18	0.8°	0.3°
C6	C1	C2	C	124.6°	120.0°
C6	C1	C2	H3	117.6°	120.1°
C6	C1	C	H3	116.7°	120.0°
C6	C1	C2	C5	66.6°	61.5°
C6	C1	C	O1	67.1°	64.5°
C6	C1	C2	C3	172.3°	177.1°
C6	C1	C	O	109.3°	115.5°
C1	C6	H1	H2	117.8°	120.0°
C6	C1	C2	H10	53.2°	60.6°
C2	C1	C	H3	117.5°	120.0°
C1	C2	C5	C3	126.3°	118.9°
C1	C2	C5	H10	119.8°	122.1°
C1	C2	C5	N	140.5°	117.6°
C2	C1	C	O1	58.6°	55.4°
C1	C2	C3	H10	118.9°	122.1°
C2	C1	C	O	124.9°	124.6°
C1	C2	C3	C4	160.5°	140.8°
C2	C1	C6	H1	57.0°	54.4°
C2	C1	C6	H2	61.5°	65.6°
C1	C2	C5	H4	20.9°	1.7°
C1	C2	C5	H5	100.0°	123.0°
C1	C2	C3	H8	80.6°	22.5°
C1	C2	C3	H9	41.6°	100.8°
C	C1	C2	C5	168.8°	178.6°
C1	C	O1	O	176.2°	180.0°
C	C1	C2	C3	47.7°	62.9°
C	C1	C6	H1	177.3°	174.3°
C	C1	C6	H2	64.1°	54.4°
C	C1	C2	H10	71.4°	59.3°
C1	C	O	H11	176.4°	180.0°
C2	C5	N	H4	119.6°	119.4°
C2	C5	N	H5	119.6°	119.4°
C5	C2	C3	H10	113.6°	119.0°
C2	C5	N	C4	11.4°	25.3°
C5	C2	C3	C4	33.0°	22.0°
C5	C2	C1	H3	51.0°	58.6°
C2	C5	H4	H5	121.3°	121.2°
C5	C2	C3	H8	151.9°	96.4°
C5	C2	C3	H9	85.9°	140.4°
C2	C5	N	H12	108.3°	95.2°
N	C5	C2	C3	14.1°	1.2°
C5	N	C4	H12	119.7°	120.6°
C5	N	C4	C3	32.1°	39.2°
N	C5	H4	H5	121.3°	121.2°
C5	N	C4	H6	151.0°	79.2°
C5	N	C4	H7	86.9°	157.7°
N	C5	C2	H10	99.7°	120.3°
O1	C	C1	H3	176.1°	175.5°
O1	C	O	H11	0.0°	0.0°
C2	C3	C4	N	40.3°	37.4°
C2	C3	C4	H8	118.9°	118.4°
C2	C3	C4	H9	118.9°	118.5°
C3	C2	C1	H3	70.1°	57.1°
C3	C2	C5	H4	105.4°	120.5°
C3	C2	C5	H5	133.7°	118.2°
C2	C3	C4	H6	159.3°	81.0°
C2	C3	C4	H7	78.6°	156.0°
C2	C3	H8	H9	123.1°	123.4°
O	C	C1	H3	7.4°	4.5°
N	C4	C3	H6	119.0°	118.4°
N	C4	C3	H7	119.0°	118.6°
C4	N	C5	H4	131.0°	144.7°
C4	N	C5	H5	108.1°	94.1°
N	C4	H6	H7	122.9°	123.1°
N	C4	C3	H8	159.2°	80.9°
N	C4	C3	H9	78.6°	155.9°
C3	C4	H6	H7	123.0°	123.0°
C4	C3	H8	H9	123.2°	123.1°
C4	C3	C2	H10	80.6°	97.0°
C3	C4	N	H12	87.7°	81.3°
H1	C6	C1	H3	60.4°	65.7°
H2	C6	C1	H3	179.0°	174.3°
H3	C1	C2	H10	170.8°	179.3°
H4	C5	C2	H10	140.7°	120.4°
H4	C5	N	H12	11.3°	24.2°
H5	C5	C2	H10	19.9°	0.9°
H5	C5	N	H12	132.2°	145.5°
H6	C4	C3	H8	81.8°	160.6°
H6	C4	C3	H9	40.4°	37.5°
H6	C4	N	H12	31.3°	160.2°
H7	C4	C3	H8	40.3°	37.7°
H7	C4	C3	H9	162.5°	85.5°
H7	C4	N	H12	153.3°	37.2°
H8	C3	C2	H10	38.3°	144.6°
H9	C3	C2	H10	160.5°	21.4°
H14	C12	C11	H15	0.7°	0.0°
H15	C11	C10	H16	0.5°	0.0°
H16	C10	C9	H17	0.4°	0.0°
H17	C9	C8	H18	0.4°	0.2°

Release date:	2024-05-08
Definition date:	2023-07-22
Last modified:	2024-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	8TCE