2WK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	O22	sing	1.43Å	1.43Å
O22	C16	sing	1.36Å	1.36Å
C16	C15	doub	1.39Å	1.39Å	Aromatic
C16	C17	sing	1.39Å	1.42Å	Aromatic
O20	C21	sing	1.43Å	1.43Å
O20	C17	sing	1.36Å	1.37Å
C15	C14	sing	1.40Å	1.41Å	Aromatic
C17	N18	doub	1.32Å	1.34Å	Aromatic
N18	C19	sing	1.32Å	1.33Å	Aromatic
C14	C19	doub	1.39Å	1.41Å	Aromatic
C14	C10	sing	1.48Å	1.48Å
C11	C10	doub	1.39Å	1.38Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
S13	C12	sing	1.76Å	1.75Å	Aromatic
S13	C5	sing	1.76Å	1.76Å	Aromatic
O3	C2	doub	1.21Å	1.22Å
C10	C9	sing	1.40Å	1.41Å	Aromatic
C12	C7	doub	1.40Å	1.41Å	Aromatic
C2	C1	sing	1.51Å	1.49Å
C2	N4	sing	1.35Å	1.36Å
C5	N4	sing	1.39Å	1.39Å
C5	N6	doub	1.29Å	1.30Å	Aromatic
C9	C8	doub	1.36Å	1.36Å	Aromatic
C7	C8	sing	1.41Å	1.42Å	Aromatic
C7	N6	sing	1.35Å	1.35Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
N4	H4	sing	0.97Å	1.00Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C19	H9	sing	1.08Å	1.08Å
C21	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C23	H13	sing	1.09Å	1.10Å
C23	H14	sing	1.09Å	1.10Å
C23	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	O22	C16	119.9°	117.0°
O22	C23	H13	109.5°	109.4°
O22	C23	H14	109.5°	109.5°
O22	C23	H15	109.4°	109.5°
O22	C16	C15	118.4°	120.4°
O22	C16	C17	122.4°	120.5°
C15	C16	C17	119.2°	119.1°
C16	C15	C14	119.3°	118.3°
C16	C15	H8	120.4°	120.9°
C16	C17	O20	120.8°	119.5°
C16	C17	N18	119.7°	120.9°
C21	O20	C17	118.1°	117.0°
O20	C21	H10	109.5°	109.5°
O20	C21	H11	109.5°	109.4°
O20	C21	H12	109.5°	109.4°
O20	C17	N18	119.5°	119.6°
C15	C14	C19	118.4°	119.0°
C15	C14	C10	117.6°	120.5°
C14	C15	H8	120.3°	120.8°
C17	N18	C19	122.4°	121.8°
N18	C19	C14	120.9°	120.8°
N18	C19	H9	119.5°	119.6°
C19	C14	C10	123.7°	120.5°
C14	C19	H9	119.5°	119.6°
C14	C10	C11	120.6°	120.1°
C14	C10	C9	120.3°	120.1°
C10	C11	C12	119.5°	119.9°
C11	C10	C9	118.9°	119.8°
C10	C11	H7	120.2°	120.1°
C11	C12	S13	129.7°	131.2°
C11	C12	C7	122.2°	120.4°
C12	C11	H7	120.3°	120.0°
C12	S13	C5	90.7°	90.4°
S13	C12	C7	108.1°	108.4°
S13	C5	N4	124.0°	124.8°
S13	C5	N6	110.9°	110.4°
O3	C2	C1	117.1°	120.0°
O3	C2	N4	125.4°	120.0°
C10	C9	C8	121.5°	120.6°
C10	C9	H6	119.2°	119.7°
C12	C7	C8	116.8°	118.6°
C12	C7	N6	113.8°	112.8°
C1	C2	N4	117.5°	120.0°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.4°	109.4°
C2	C1	H3	109.5°	109.5°
C2	N4	C5	126.9°	120.0°
C2	N4	H4	116.6°	120.0°
N4	C5	N6	125.0°	124.8°
C5	N4	H4	116.5°	120.0°
C5	N6	C7	116.6°	117.9°
C9	C8	C7	121.1°	120.7°
C9	C8	H5	119.5°	119.7°
C8	C9	H6	119.2°	119.7°
C8	C7	N6	129.5°	128.6°
C7	C8	H5	119.5°	119.6°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H10	C21	H11	109.4°	109.5°
H10	C21	H12	109.5°	109.5°
H11	C21	H12	109.5°	109.5°
H13	C23	H14	109.5°	109.5°
H13	C23	H15	109.5°	109.5°
H14	C23	H15	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	O22	C16	C15	74.8°	0.0°
C23	O22	C16	C17	106.8°	180.0°
O22	C23	H13	H14	120.0°	120.0°
O22	C23	H13	H15	120.0°	120.0°
O22	C23	H14	H15	119.9°	120.0°
O22	C16	C15	C17	178.5°	180.0°
O22	C16	C17	O20	1.6°	0.0°
O22	C16	C15	C14	178.9°	180.0°
O22	C16	C17	N18	179.2°	180.0°
O22	C16	C15	H8	1.1°	0.0°
C16	O22	C23	H13	180.0°	180.0°
C16	O22	C23	H14	60.0°	60.0°
C16	O22	C23	H15	60.0°	60.0°
C15	C16	C17	O20	179.9°	179.9°
C16	C15	C14	H8	180.0°	179.9°
C15	C16	C17	N18	0.7°	0.0°
C16	C15	C14	C19	3.9°	0.1°
C16	C15	C14	C10	177.6°	179.7°
C16	C17	O20	C21	130.0°	180.0°
C16	C17	O20	N18	179.2°	180.0°
C17	C16	C15	C14	2.6°	0.0°
C16	C17	N18	C19	0.1°	0.0°
C17	C16	C15	H8	177.4°	180.0°
C21	O20	C17	N18	50.8°	0.0°
O20	C21	H10	H11	120.0°	120.0°
O20	C21	H10	H12	120.0°	120.0°
O20	C21	H11	H12	120.0°	119.9°
O20	C17	N18	C19	179.3°	180.0°
C17	O20	C21	H10	180.0°	180.0°
C17	O20	C21	H11	60.0°	60.0°
C17	O20	C21	H12	60.0°	59.9°
C15	C14	C19	N18	3.4°	0.1°
C15	C14	C19	C10	173.3°	179.6°
C15	C14	C10	C11	26.7°	179.7°
C15	C14	C10	C9	148.4°	0.4°
C15	C14	C19	H9	176.6°	179.7°
C17	N18	C19	C14	1.5°	0.0°
C17	N18	C19	H9	178.5°	179.7°
N18	C19	C14	H9	180.0°	179.8°
N18	C19	C14	C10	176.7°	179.7°
C19	C14	C10	C11	159.9°	0.1°
C19	C14	C10	C9	24.9°	180.0°
C19	C14	C15	H8	176.1°	180.0°
C14	C10	C11	C9	175.3°	179.9°
C14	C10	C11	C12	176.6°	179.9°
C14	C10	C9	C8	176.2°	179.9°
C14	C10	C9	H6	3.7°	0.1°
C14	C10	C11	H7	3.5°	0.0°
C10	C14	C15	H8	2.4°	0.4°
C10	C14	C19	H9	3.3°	0.1°
C10	C11	C12	H7	180.0°	179.9°
C10	C11	C12	S13	179.1°	179.7°
C10	C11	C12	C7	0.9°	0.0°
C11	C10	C9	C8	1.0°	0.0°
C11	C10	C9	H6	179.0°	180.0°
C11	C12	S13	C7	180.0°	179.7°
C11	C12	S13	C5	179.9°	179.9°
C12	C11	C10	C9	1.3°	0.0°
C11	C12	C7	C8	0.1°	0.0°
C11	C12	C7	N6	179.9°	180.0°
C12	S13	C5	N4	176.6°	180.0°
C12	S13	C5	N6	0.0°	0.3°
S13	C12	C7	C8	179.9°	179.8°
S13	C12	C7	N6	0.1°	0.2°
S13	C12	C11	H7	0.8°	0.3°
C5	S13	C12	C7	0.1°	0.3°
S13	C5	N4	C2	0.4°	179.7°
S13	C5	N4	N6	176.1°	179.6°
S13	C5	N6	C7	0.1°	0.3°
S13	C5	N4	H4	179.6°	0.4°
O3	C2	C1	N4	178.8°	180.0°
O3	C2	N4	C5	4.6°	0.0°
O3	C2	C1	H1	0.0°	120.0°
O3	C2	C1	H2	120.0°	0.0°
O3	C2	C1	H3	120.0°	120.0°
O3	C2	N4	H4	175.4°	179.9°
C10	C9	C8	H6	180.0°	180.0°
C10	C9	C8	C7	0.1°	0.0°
C10	C9	C8	H5	179.8°	180.0°
C9	C10	C11	H7	178.7°	179.9°
C12	C7	N6	C5	0.2°	0.0°
C12	C7	C8	C9	0.3°	0.0°
C12	C7	C8	N6	179.7°	180.0°
C12	C7	C8	H5	179.7°	180.0°
C7	C12	C11	H7	179.1°	179.9°
C1	C2	N4	C5	176.7°	179.9°
C2	C1	H1	H2	120.0°	119.9°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	N4	H4	3.3°	0.0°
C2	N4	C5	H4	180.0°	179.9°
C2	N4	C5	N6	176.5°	0.1°
N4	C2	C1	H1	178.8°	60.0°
N4	C2	C1	H2	61.2°	180.0°
N4	C2	C1	H3	58.8°	60.0°
N4	C5	N6	C7	176.5°	179.9°
C5	N6	C7	C8	179.9°	180.0°
N6	C5	N4	H4	3.5°	180.0°
C9	C8	C7	H5	180.0°	180.0°
C9	C8	C7	N6	179.5°	180.0°
C7	C8	C9	H6	179.8°	180.0°
N6	C7	C8	H5	0.5°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H5	C8	C9	H6	0.2°	0.0°
H10	C21	H11	H12	120.0°	120.1°
H13	C23	H14	H15	120.0°	120.0°

Release date:	2014-05-14
Definition date:	2014-03-11
Last modified:	2014-05-09
Release status:	REL
Processing site:	RCSB
Derived from:	4PS8