B4K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O18	C17	sing	1.36Å	1.36Å
O20	C19	sing	1.36Å	1.36Å
C17	C19	doub	1.39Å	1.40Å	Aromatic
C17	C16	sing	1.39Å	1.40Å	Aromatic
C19	C21	sing	1.38Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C21	C14	doub	1.39Å	1.40Å	Aromatic
C15	C14	sing	1.39Å	1.40Å	Aromatic
C14	C10	sing	1.48Å	1.48Å
C10	C11	sing	1.40Å	1.41Å	Aromatic
C10	N09	doub	1.32Å	1.36Å	Aromatic
C11	C12	doub	1.37Å	1.39Å	Aromatic
N09	C08	sing	1.33Å	1.33Å	Aromatic
C12	C13	sing	1.40Å	1.39Å	Aromatic
C08	C13	doub	1.41Å	1.40Å	Aromatic
C08	N07	sing	1.37Å	1.35Å	Aromatic
C13	C05	sing	1.46Å	1.46Å	Aromatic
O03	C02	doub	1.21Å	1.23Å
N07	N06	sing	1.40Å	1.38Å	Aromatic
C05	N06	doub	1.31Å	1.32Å	Aromatic
C05	N04	sing	1.40Å	1.38Å
C02	N04	sing	1.35Å	1.37Å
C02	C01	sing	1.51Å	1.50Å
C15	H1	sing	1.08Å	1.08Å
C21	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
N04	H6	sing	0.97Å	1.00Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
O18	H11	sing	0.97Å	0.95Å
O20	H12	sing	0.97Å	0.95Å
N07	H7	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O18	C17	C19	116.0°	120.0°
O18	C17	C16	124.3°	119.9°
C17	O18	H11	109.5°	114.0°
O20	C19	C17	120.7°	120.0°
O20	C19	C21	119.4°	120.0°
C19	O20	H12	109.5°	114.0°
C19	C17	C16	119.7°	120.1°
C17	C19	C21	119.9°	120.0°
C17	C16	C15	120.1°	120.2°
C17	C16	H10	120.0°	120.0°
C19	C21	C14	121.2°	119.9°
C19	C21	H2	119.4°	120.0°
C16	C15	C14	120.6°	120.0°
C16	C15	H1	119.7°	120.0°
C15	C16	H10	120.0°	119.9°
C21	C14	C15	118.7°	119.9°
C21	C14	C10	118.5°	120.1°
C14	C21	H2	119.4°	120.1°
C15	C14	C10	122.8°	120.0°
C14	C15	H1	119.7°	120.0°
C14	C10	C11	122.5°	119.4°
C14	C10	N09	114.3°	119.3°
C11	C10	N09	123.2°	121.3°
C10	C11	C12	119.7°	119.6°
C10	C11	H8	120.2°	120.2°
C10	N09	C08	115.1°	121.4°
C11	C12	C13	117.5°	118.3°
C12	C11	H8	120.2°	120.3°
C11	C12	H9	121.2°	120.9°
N09	C08	C13	126.0°	120.0°
N09	C08	N07	127.2°	133.3°
C12	C13	C08	118.5°	119.4°
C12	C13	C05	137.2°	134.1°
C13	C12	H9	121.2°	120.8°
C13	C08	N07	106.8°	106.7°
C08	C13	C05	104.3°	106.4°
C08	N07	N06	112.6°	109.3°
C08	N07	H7	123.7°	125.4°
C13	C05	N06	110.6°	107.6°
C13	C05	N04	128.8°	126.2°
O03	C02	N04	123.2°	120.0°
O03	C02	C01	122.1°	120.0°
N07	N06	C05	105.7°	110.0°
N06	N07	H7	123.7°	125.3°
N06	C05	N04	120.6°	126.2°
C05	N04	C02	129.0°	120.0°
C05	N04	H6	115.5°	120.0°
N04	C02	C01	114.7°	120.0°
C02	N04	H6	115.5°	120.0°
C02	C01	H3	109.5°	109.5°
C02	C01	H4	109.5°	109.5°
C02	C01	H5	109.5°	109.5°
H3	C01	H4	109.5°	109.5°
H3	C01	H5	109.5°	109.5°
H4	C01	H5	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O18	C17	C19	O20	0.1°	0.3°
O18	C17	C19	C16	180.0°	179.7°
O18	C17	C19	C21	179.9°	180.0°
O18	C17	C16	C15	180.0°	179.7°
O18	C17	C16	H10	0.0°	0.3°
O20	C19	C17	C21	179.9°	179.7°
O20	C19	C17	C16	179.9°	180.0°
O20	C19	C21	C14	180.0°	179.7°
O20	C19	C21	H2	0.0°	0.3°
C19	C17	C16	C15	0.0°	0.0°
C17	C19	C21	C14	0.2°	0.6°
C17	C19	C21	H2	179.8°	180.0°
C19	C17	C16	H10	180.0°	180.0°
C19	C17	O18	H11	180.0°	90.0°
C17	C19	O20	H12	180.0°	90.0°
C16	C17	C19	C21	0.1°	0.3°
C17	C16	C15	H10	180.0°	180.0°
C17	C16	C15	C14	0.1°	0.0°
C17	C16	C15	H1	179.9°	179.8°
C16	C17	O18	H11	0.0°	89.7°
C19	C21	C14	H2	180.0°	179.4°
C19	C21	C14	C15	0.3°	0.5°
C19	C21	C14	C10	179.9°	179.4°
C21	C19	O20	H12	0.1°	89.7°
C16	C15	C14	C21	0.2°	0.2°
C16	C15	C14	H1	180.0°	179.8°
C16	C15	C14	C10	180.0°	179.7°
C21	C14	C15	C10	179.8°	179.9°
C21	C14	C10	C11	141.6°	175.0°
C21	C14	C10	N09	37.1°	5.3°
C21	C14	C15	H1	179.8°	180.0°
C15	C14	C10	C11	38.2°	4.9°
C15	C14	C10	N09	143.1°	174.8°
C15	C14	C21	H2	179.7°	180.0°
C14	C15	C16	H10	179.9°	180.0°
C14	C10	C11	N09	178.6°	179.7°
C14	C10	C11	C12	179.1°	179.7°
C14	C10	N09	C08	179.2°	179.7°
C10	C14	C15	H1	0.0°	0.1°
C10	C14	C21	H2	0.1°	0.0°
C14	C10	C11	H8	0.9°	0.3°
C10	C11	C12	H8	180.0°	180.0°
C11	C10	N09	C08	0.5°	0.0°
C10	C11	C12	C13	0.2°	0.1°
C10	C11	C12	H9	179.8°	180.0°
N09	C10	C11	C12	0.5°	0.0°
C10	N09	C08	C13	0.3°	0.0°
C10	N09	C08	N07	179.9°	179.9°
N09	C10	C11	H8	179.4°	180.0°
C11	C12	C13	H9	180.0°	180.0°
C11	C12	C13	C08	0.1°	0.1°
C11	C12	C13	C05	179.9°	180.0°
N09	C08	C13	C12	0.0°	0.1°
N09	C08	C13	N07	179.9°	179.9°
N09	C08	C13	C05	179.9°	180.0°
N09	C08	N07	N06	179.9°	180.0°
N09	C08	N07	H7	0.1°	0.1°
C12	C13	C08	C05	179.9°	179.9°
C12	C13	C08	N07	179.9°	180.0°
C12	C13	C05	N06	179.8°	180.0°
C12	C13	C05	N04	0.3°	0.1°
C13	C12	C11	H8	179.8°	180.0°
C13	C08	N07	N06	0.0°	0.1°
C08	C13	C05	N06	0.0°	0.0°
C08	C13	C05	N04	179.6°	180.0°
C08	C13	C12	H9	179.9°	179.9°
C13	C08	N07	H7	180.0°	180.0°
N07	C08	C13	C05	0.0°	0.1°
C08	N07	N06	H7	180.0°	180.0°
C08	N07	N06	C05	0.0°	0.0°
C13	C05	N06	N07	0.0°	0.0°
C13	C05	N06	N04	179.6°	180.0°
C13	C05	N04	C02	2.8°	180.0°
C13	C05	N04	H6	177.2°	0.1°
C05	C13	C12	H9	0.1°	0.0°
O03	C02	N04	C05	0.4°	0.1°
O03	C02	N04	C01	179.8°	180.0°
O03	C02	C01	H3	0.0°	179.9°
O03	C02	C01	H4	120.0°	60.0°
O03	C02	C01	H5	120.0°	60.0°
O03	C02	N04	H6	179.6°	180.0°
N07	N06	C05	N04	179.6°	180.0°
N06	C05	N04	C02	176.8°	0.0°
N06	C05	N04	H6	3.2°	180.0°
C05	N06	N07	H7	180.0°	180.0°
C05	N04	C02	H6	180.0°	179.9°
C05	N04	C02	C01	179.8°	180.0°
N04	C02	C01	H3	179.8°	0.0°
N04	C02	C01	H4	59.8°	120.1°
N04	C02	C01	H5	60.1°	120.0°
C02	C01	H3	H4	120.0°	120.0°
C02	C01	H3	H5	120.0°	120.0°
C02	C01	H4	H5	120.0°	120.0°
C01	C02	N04	H6	0.2°	0.0°
H1	C15	C16	H10	0.1°	0.2°
H3	C01	H4	H5	120.0°	120.0°
H8	C11	C12	H9	0.2°	0.0°

Release date:	2017-11-01
Definition date:	2017-09-08
Last modified:	2017-10-27
Release status:	REL
Processing site:	EBI
Derived from:	5OY4