W1F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	O4	sing	1.43Å	1.43Å
N3	C10	sing	1.39Å	1.39Å
C9	C10	doub	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.38Å	1.39Å	Aromatic
O4	C8	sing	1.36Å	1.36Å
C10	C11	sing	1.39Å	1.41Å	Aromatic
C8	C7	doub	1.40Å	1.42Å	Aromatic
O1	C5	doub	1.21Å	1.22Å
C11	C12	doub	1.36Å	1.37Å	Aromatic
C7	C12	sing	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.47Å	1.48Å
C5	N1	sing	1.34Å	1.37Å
C5	C1	sing	1.50Å	1.51Å
N2	C6	sing	1.35Å	1.33Å
N2	C1	sing	1.46Å	1.45Å
N1	C4	sing	1.34Å	1.38Å
C6	O3	doub	1.22Å	1.24Å
C4	O2	doub	1.21Å	1.19Å
C4	C3	sing	1.51Å	1.50Å
C1	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.50Å
C1	H1	sing	1.09Å	1.10Å
N2	H7	sing	0.97Å	1.00Å
C3	H5	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C11	H9	sing	1.08Å	1.08Å
C12	H10	sing	1.08Å	1.08Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
N1	H6	sing	0.97Å	1.00Å
C9	H8	sing	1.08Å	1.08Å
N3	H12	sing	0.97Å	1.00Å
N3	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	O4	C8	117.8°	117.0°
O4	C13	H14	109.5°	109.5°
O4	C13	H15	109.5°	109.4°
O4	C13	H13	109.5°	109.4°
N3	C10	C9	120.9°	119.9°
N3	C10	C11	120.5°	119.9°
C10	N3	H12	109.5°	120.0°
C10	N3	H11	109.5°	120.0°
C10	C9	C8	120.0°	119.9°
C9	C10	C11	118.6°	120.2°
C10	C9	H8	120.0°	120.1°
C9	C8	O4	121.3°	120.2°
C9	C8	C7	121.3°	119.6°
C8	C9	H8	120.0°	120.0°
O4	C8	C7	117.0°	120.2°
C10	C11	C12	121.0°	120.4°
C10	C11	H9	119.5°	119.8°
C8	C7	C12	117.7°	119.8°
C8	C7	C6	127.3°	120.1°
O1	C5	N1	121.9°	119.3°
O1	C5	C1	119.0°	119.4°
C11	C12	C7	121.4°	120.1°
C12	C11	H9	119.5°	119.9°
C11	C12	H10	119.3°	119.9°
C12	C7	C6	114.8°	120.1°
C7	C12	H10	119.3°	120.0°
C7	C6	N2	117.0°	120.0°
C7	C6	O3	122.6°	119.9°
N1	C5	C1	119.1°	121.3°
C5	N1	C4	125.8°	122.5°
C5	N1	H6	117.1°	118.7°
C5	C1	N2	111.1°	109.6°
C5	C1	C2	111.4°	109.2°
C5	C1	H1	108.8°	109.5°
C6	N2	C1	122.1°	120.0°
N2	C6	O3	119.4°	120.0°
C6	N2	H7	119.0°	120.0°
N2	C1	C2	107.6°	109.5°
N2	C1	H1	109.5°	109.5°
C1	N2	H7	118.9°	120.0°
N1	C4	O2	119.6°	119.4°
N1	C4	C3	114.7°	121.3°
C4	N1	H6	117.1°	118.7°
O2	C4	C3	122.7°	119.3°
C4	C3	C2	112.9°	109.1°
C4	C3	H5	108.6°	109.5°
C4	C3	H4	108.6°	109.6°
C1	C2	C3	108.9°	108.5°
C2	C1	H1	108.5°	109.5°
C1	C2	H3	109.6°	109.6°
C1	C2	H2	109.6°	109.6°
C2	C3	H5	108.6°	109.5°
C2	C3	H4	108.6°	109.5°
C3	C2	H3	109.6°	109.7°
C3	C2	H2	109.6°	109.6°
H5	C3	H4	109.5°	109.6°
H14	C13	H15	109.5°	109.4°
H14	C13	H13	109.5°	109.6°
H15	C13	H13	109.5°	109.5°
H3	C2	H2	109.5°	109.8°
H12	N3	H11	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	O4	C8	C9	36.1°	0.1°
C13	O4	C8	C7	151.1°	180.0°
O4	C13	H14	H15	120.0°	120.0°
O4	C13	H14	H13	120.0°	120.0°
O4	C13	H15	H13	120.0°	119.9°
N3	C10	C9	C11	178.9°	179.8°
N3	C10	C9	C8	177.4°	179.8°
N3	C10	C11	C12	179.6°	179.8°
N3	C10	C11	H9	0.4°	0.3°
N3	C10	C9	H8	2.6°	0.2°
C10	N3	H12	H11	120.0°	180.0°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	O4	175.9°	180.0°
C10	C9	C8	C7	3.4°	0.0°
C9	C10	C11	C12	1.5°	0.0°
C9	C10	C11	H9	178.5°	179.9°
C9	C10	N3	H12	180.0°	179.7°
C9	C10	N3	H11	60.0°	0.2°
C9	C8	O4	C7	172.8°	180.0°
C8	C9	C10	C11	3.7°	0.0°
C9	C8	C7	C12	0.8°	0.0°
C9	C8	C7	C6	174.5°	180.0°
O4	C8	C7	C12	173.7°	180.0°
O4	C8	C7	C6	1.7°	0.0°
C8	O4	C13	H14	180.0°	179.9°
C8	O4	C13	H15	60.0°	60.0°
C8	O4	C13	H13	60.0°	60.0°
O4	C8	C9	H8	4.1°	0.0°
C10	C11	C12	H9	180.0°	179.9°
C10	C11	C12	C7	1.0°	0.0°
C10	C11	C12	H10	179.0°	179.9°
C11	C10	C9	H8	176.3°	180.0°
C11	C10	N3	H12	1.1°	0.0°
C11	C10	N3	H11	118.9°	180.0°
C8	C7	C12	C11	1.4°	0.0°
C8	C7	C12	C6	175.9°	180.0°
C8	C7	C6	N2	3.1°	180.0°
C8	C7	C6	O3	171.6°	0.1°
C8	C7	C12	H10	178.6°	179.9°
C7	C8	C9	H8	176.6°	180.0°
O1	C5	N1	C1	179.9°	180.0°
O1	C5	C1	N2	33.6°	89.2°
O1	C5	N1	C4	172.1°	179.5°
O1	C5	C1	C2	153.5°	150.9°
O1	C5	C1	H1	86.9°	31.0°
O1	C5	N1	H6	8.0°	0.5°
C11	C12	C7	H10	180.0°	179.9°
C11	C12	C7	C6	177.3°	180.0°
C12	C7	C6	N2	172.4°	0.0°
C12	C7	C6	O3	3.9°	179.9°
C7	C12	C11	H9	178.9°	179.9°
C7	C6	N2	O3	168.9°	179.9°
C7	C6	N2	C1	166.2°	180.0°
C7	C6	N2	H7	13.7°	0.1°
C6	C7	C12	H10	2.7°	0.0°
N1	C5	C1	N2	146.5°	90.8°
C5	N1	C4	H6	180.0°	180.0°
C5	N1	C4	O2	175.1°	179.4°
C5	N1	C4	C3	14.0°	0.5°
N1	C5	C1	C2	26.6°	29.1°
N1	C5	C1	H1	93.0°	149.0°
C5	C1	N2	C6	125.3°	85.3°
C5	C1	N2	C2	122.2°	119.7°
C5	C1	N2	H1	120.1°	120.2°
C1	C5	N1	C4	8.0°	0.5°
C5	C1	C2	H1	119.7°	119.9°
C5	C1	C2	C3	50.3°	55.6°
C5	C1	N2	H7	54.6°	94.7°
C5	C1	C2	H3	170.2°	64.1°
C5	C1	C2	H2	69.6°	175.3°
C1	C5	N1	H6	172.0°	179.5°
C6	N2	C1	H7	180.0°	180.0°
C6	N2	C1	C2	112.5°	155.0°
C6	N2	C1	H1	5.2°	34.9°
C1	N2	C6	O3	2.7°	0.1°
N2	C1	C2	H1	118.3°	120.1°
N2	C1	C2	C3	172.3°	64.3°
N2	C1	C2	H3	67.8°	175.9°
N2	C1	C2	H2	52.3°	55.3°
N1	C4	O2	C3	159.6°	179.9°
N1	C4	C3	C2	39.6°	29.1°
N1	C4	C3	H5	160.1°	90.8°
N1	C4	C3	H4	81.0°	149.0°
O3	C6	N2	H7	177.3°	180.0°
O2	C4	C3	C2	159.9°	150.9°
O2	C4	C3	H5	39.4°	89.3°
O2	C4	C3	H4	79.5°	30.9°
O2	C4	N1	H6	4.9°	0.6°
C4	C3	C2	C1	58.0°	55.6°
C4	C3	C2	H5	120.5°	119.9°
C4	C3	C2	H4	120.5°	119.9°
C4	C3	H5	H4	118.4°	120.2°
C4	C3	C2	H3	177.9°	64.1°
C4	C3	C2	H2	61.9°	175.3°
C3	C4	N1	H6	166.0°	179.5°
C1	C2	C3	H3	119.9°	119.7°
C1	C2	C3	H2	119.9°	119.7°
C2	C1	N2	H7	67.6°	25.0°
C1	C2	C3	H5	178.5°	64.3°
C1	C2	C3	H4	62.5°	175.6°
C1	C2	H3	H2	120.2°	120.5°
C3	C2	C1	H1	69.4°	175.6°
C2	C3	H5	H4	118.4°	120.2°
C3	C2	H3	H2	120.3°	120.5°
H1	C1	N2	H7	174.7°	145.1°
H1	C1	C2	H3	50.5°	55.8°
H1	C1	C2	H2	170.7°	64.8°
H5	C3	C2	H3	61.6°	176.0°
H5	C3	C2	H2	58.6°	55.4°
H4	C3	C2	H3	57.4°	55.8°
H4	C3	C2	H2	177.6°	64.7°
H9	C11	C12	H10	1.1°	0.0°
H14	C13	H15	H13	120.0°	120.1°

Release date:	2023-11-15
Definition date:	2023-04-24
Last modified:	2023-11-10
Release status:	REL
Processing site:	PDBE
Derived from:	8OU7