WCW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	doub	1.38Å	1.37Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C8	C7	sing	1.38Å	1.37Å	Aromatic
C10	C5	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C5	N2	sing	1.40Å	1.40Å
C4	N2	sing	1.47Å	1.50Å
C4	C3	sing	1.53Å	1.53Å
N2	C11	sing	1.47Å	1.49Å
C3	C1	sing	1.53Å	1.54Å
O1	C2	doub	1.21Å	1.21Å
C11	C12	sing	1.53Å	1.52Å
C1	C2	sing	1.51Å	1.56Å
C1	C12	sing	1.53Å	1.54Å
C1	N1	sing	1.47Å	1.50Å
C2	O2	sing	1.34Å	1.21Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
O2	H4	sing	0.97Å	0.95Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	C10	120.7°	120.1°
C9	C8	C7	119.3°	120.1°
C9	C8	H11	120.3°	120.0°
C8	C9	H12	119.6°	120.0°
C9	C10	C5	120.5°	119.9°
C10	C9	H12	119.6°	119.9°
C9	C10	H13	119.8°	120.0°
C8	C7	C6	121.0°	120.1°
C8	C7	H10	119.5°	120.0°
C7	C8	H11	120.3°	119.9°
C10	C5	C6	118.3°	119.9°
C10	C5	N2	120.8°	120.0°
C5	C10	H13	119.8°	120.1°
C7	C6	C5	120.1°	119.9°
C7	C6	H9	119.9°	120.1°
C6	C7	H10	119.5°	119.9°
C6	C5	N2	120.9°	120.1°
C5	C6	H9	119.9°	120.0°
C5	N2	C4	124.3°	111.0°
C5	N2	C11	123.4°	111.0°
N2	C4	C3	111.6°	109.5°
C4	N2	C11	112.2°	111.2°
N2	C4	H7	109.0°	109.4°
N2	C4	H8	108.9°	109.5°
C4	C3	C1	111.4°	109.3°
C4	C3	H5	109.0°	109.5°
C4	C3	H6	109.0°	109.5°
C3	C4	H7	108.9°	109.4°
C3	C4	H8	108.9°	109.5°
N2	C11	C12	111.0°	109.5°
N2	C11	H14	109.1°	109.5°
N2	C11	H15	109.1°	109.4°
C3	C1	C2	110.7°	109.5°
C3	C1	C12	107.4°	109.2°
C3	C1	N1	109.5°	109.6°
C1	C3	H5	109.0°	109.6°
C1	C3	H6	109.0°	109.5°
O1	C2	C1	118.3°	120.0°
O1	C2	O2	120.7°	120.0°
C11	C12	C1	111.6°	109.3°
C12	C11	H14	109.1°	109.5°
C12	C11	H15	109.1°	109.4°
C11	C12	H16	109.0°	109.5°
C11	C12	H17	108.9°	109.5°
C2	C1	C12	115.0°	109.5°
C2	C1	N1	106.6°	109.5°
C1	C2	O2	121.0°	120.0°
C12	C1	N1	107.5°	109.5°
C1	C12	H16	108.9°	109.5°
C1	C12	H17	108.9°	109.5°
C1	N1	H1	109.5°	110.9°
C1	N1	H2	109.5°	111.0°
C2	O2	H4	109.5°	116.9°
H1	N1	H2	109.4°	111.0°
H5	C3	H6	109.5°	109.5°
H7	C4	H8	109.5°	109.5°
H14	C11	H15	109.4°	109.5°
H16	C12	H17	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	C10	H12	180.0°	179.7°
C9	C8	C7	H11	180.0°	180.0°
C8	C9	C10	C5	0.9°	0.6°
C9	C8	C7	C6	0.3°	0.0°
C9	C8	C7	H10	179.7°	180.0°
C8	C9	C10	H13	179.1°	180.0°
C10	C9	C8	C7	0.5°	0.3°
C9	C10	C5	H13	180.0°	179.4°
C9	C10	C5	C6	0.4°	0.6°
C9	C10	C5	N2	179.5°	179.8°
C10	C9	C8	H11	179.4°	179.7°
C8	C7	C6	H10	180.0°	180.0°
C8	C7	C6	C5	0.8°	0.0°
C8	C7	C6	H9	179.2°	180.0°
C7	C8	C9	H12	179.5°	180.0°
C10	C5	C6	C7	0.4°	0.3°
C10	C5	C6	N2	179.1°	179.6°
C10	C5	N2	C4	2.0°	0.4°
C10	C5	N2	C11	175.3°	123.9°
C10	C5	C6	H9	179.6°	179.7°
C5	C10	C9	H12	179.1°	179.7°
C7	C6	C5	H9	180.0°	180.0°
C7	C6	C5	N2	178.7°	180.0°
C6	C7	C8	H11	179.7°	180.0°
C6	C5	N2	C4	178.9°	180.0°
C6	C5	N2	C11	3.8°	55.8°
C5	C6	C7	H10	179.2°	179.9°
C6	C5	C10	H13	179.6°	180.0°
C5	N2	C4	C11	177.6°	124.1°
C5	N2	C4	C3	128.2°	174.2°
C5	N2	C11	C12	127.4°	174.1°
C5	N2	C4	H7	7.9°	65.9°
C5	N2	C4	H8	111.5°	54.1°
N2	C5	C6	H9	1.3°	0.1°
N2	C5	C10	H13	0.5°	0.3°
C5	N2	C11	H14	112.4°	65.8°
C5	N2	C11	H15	7.1°	54.2°
N2	C4	C3	H7	120.3°	120.0°
N2	C4	C3	H8	120.3°	120.0°
N2	C4	C3	C1	55.8°	59.1°
C4	N2	C11	C12	55.0°	61.8°
N2	C4	C3	H5	64.4°	179.1°
N2	C4	C3	H6	176.1°	60.8°
N2	C4	H7	H8	119.1°	120.0°
C4	N2	C11	H14	65.2°	58.3°
C4	N2	C11	H15	175.3°	178.3°
C3	C4	N2	C11	54.2°	61.7°
C4	C3	C1	H5	120.3°	120.0°
C4	C3	C1	H6	120.3°	120.0°
C4	C3	C1	C2	69.6°	62.3°
C4	C3	C1	C12	56.7°	57.6°
C4	C3	C1	N1	173.2°	177.6°
C4	C3	H5	H6	119.1°	120.1°
C3	C4	H7	H8	119.0°	120.0°
N2	C11	C12	H14	120.2°	120.1°
N2	C11	C12	H15	120.2°	120.0°
N2	C11	C12	C1	58.1°	59.2°
C11	N2	C4	H7	174.5°	58.2°
C11	N2	C4	H8	66.1°	178.2°
N2	C11	H14	H15	119.3°	120.0°
N2	C11	C12	H16	178.4°	60.7°
N2	C11	C12	H17	62.3°	179.2°
C3	C1	C2	O1	21.6°	20.9°
C3	C1	C12	C11	58.1°	57.6°
C3	C1	C2	C12	122.0°	119.7°
C3	C1	C2	N1	119.0°	120.2°
C3	C1	C12	N1	117.8°	120.1°
C3	C1	C2	O2	158.5°	159.1°
C3	C1	N1	H1	180.0°	60.1°
C3	C1	N1	H2	60.0°	175.9°
C1	C3	H5	H6	119.1°	120.0°
C1	C3	C4	H7	176.2°	60.9°
C1	C3	C4	H8	64.5°	179.1°
C3	C1	C12	H16	178.4°	62.3°
C3	C1	C12	H17	62.3°	177.5°
O1	C2	C1	O2	179.9°	180.0°
O1	C2	C1	C12	143.6°	98.8°
O1	C2	C1	N1	97.4°	141.1°
O1	C2	O2	H4	0.0°	0.1°
C11	C12	C1	C2	65.7°	62.2°
C11	C12	C1	H16	120.4°	119.9°
C11	C12	C1	H17	120.4°	119.9°
C11	C12	C1	N1	175.9°	177.7°
C12	C11	H14	H15	119.3°	120.0°
C11	C12	H16	H17	119.0°	120.1°
C2	C1	C12	N1	118.5°	120.1°
C2	C1	N1	H1	60.2°	60.0°
C2	C1	N1	H2	179.8°	63.9°
C1	C2	O2	H4	179.9°	180.0°
C2	C1	C3	H5	170.1°	57.7°
C2	C1	C3	H6	50.7°	177.8°
C2	C1	C12	H16	54.7°	177.9°
C2	C1	C12	H17	174.0°	57.7°
C12	C1	C2	O2	36.5°	81.2°
C12	C1	N1	H1	63.6°	179.9°
C12	C1	N1	H2	56.4°	56.2°
C12	C1	C3	H5	63.6°	177.6°
C12	C1	C3	H6	177.0°	62.4°
C1	C12	C11	H14	62.2°	60.9°
C1	C12	C11	H15	178.3°	179.1°
C1	C12	H16	H17	119.0°	120.2°
N1	C1	C2	O2	82.5°	38.9°
C1	N1	H1	H2	120.0°	124.0°
N1	C1	C3	H5	52.9°	62.4°
N1	C1	C3	H6	66.5°	57.6°
N1	C1	C12	H16	63.8°	57.8°
N1	C1	C12	H17	55.5°	62.4°
H5	C3	C4	H7	55.9°	59.2°
H5	C3	C4	H8	175.2°	60.8°
H6	C3	C4	H7	63.5°	179.2°
H6	C3	C4	H8	55.8°	59.2°
H9	C6	C7	H10	0.8°	0.0°
H10	C7	C8	H11	0.2°	0.0°
H11	C8	C9	H12	0.5°	0.1°
H12	C9	C10	H13	0.8°	0.3°
H14	C11	C12	H16	58.2°	179.2°
H14	C11	C12	H17	177.5°	59.1°
H15	C11	C12	H16	61.3°	59.2°
H15	C11	C12	H17	58.0°	60.9°

Release date:	2024-05-08
Definition date:	2023-05-12
Last modified:	2024-05-03
Release status:	REL
Processing site:	PDBE
Derived from:	8P1F