KWR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C5	doub	1.32Å	1.34Å	Aromatic
N	C6	sing	1.32Å	1.34Å	Aromatic
C5	C4	sing	1.38Å	1.38Å	Aromatic
C6	C2	doub	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.51Å
C1	C	sing	1.51Å	1.52Å
O	C	doub	1.21Å	1.23Å
C	N1	sing	1.35Å	1.35Å
O2	C14	doub	1.21Å	1.23Å
N2	C14	sing	1.35Å	1.35Å
N2	C12	sing	1.46Å	1.49Å
N1	C7	sing	1.40Å	1.41Å
C8	C7	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.51Å	1.52Å
C7	C15	sing	1.39Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C15	C11	doub	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.39Å	Aromatic
C12	C13	sing	1.53Å	1.53Å
C12	O1	sing	1.43Å	1.44Å
C11	O1	sing	1.36Å	1.38Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C15	H9	sing	1.08Å	1.08Å
N2	H10	sing	0.97Å	1.00Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	N	C6	117.3°	121.8°
N	C5	C4	123.3°	120.8°
N	C5	H3	118.4°	119.6°
N	C6	C2	123.9°	120.7°
N	C6	H4	118.0°	119.6°
C5	C4	C3	118.1°	119.2°
C5	C4	H2	121.0°	120.4°
C4	C5	H3	118.3°	119.6°
C6	C2	C3	117.4°	119.2°
C6	C2	C1	120.9°	120.4°
C2	C6	H4	118.0°	119.6°
C4	C3	C2	120.0°	118.4°
C3	C4	H2	120.9°	120.4°
C4	C3	H15	120.0°	120.8°
C3	C2	C1	121.7°	120.4°
C2	C3	H15	120.0°	120.8°
C2	C1	C	112.9°	109.5°
C2	C1	H11	108.6°	109.4°
C2	C1	H12	108.6°	109.5°
C1	C	O	121.9°	120.0°
C1	C	N1	114.0°	120.0°
C	C1	H11	108.6°	109.4°
C	C1	H12	108.6°	109.6°
O	C	N1	124.1°	120.0°
C	N1	C7	128.0°	120.0°
C	N1	H1	116.0°	120.0°
O2	C14	N2	131.8°	131.8°
O2	C14	C13	135.6°	131.9°
C14	N2	C12	93.1°	90.7°
N2	C14	C13	92.5°	96.3°
C14	N2	H10	133.5°	134.7°
N2	C12	C13	86.9°	90.6°
N2	C12	O1	112.9°	113.1°
C12	N2	H10	133.5°	134.6°
N2	C12	H14	115.1°	113.0°
N1	C7	C8	120.5°	120.1°
N1	C7	C15	119.3°	120.0°
C7	N1	H1	116.0°	120.0°
C7	C8	C9	119.9°	120.1°
C8	C7	C15	120.1°	119.9°
C7	C8	H5	120.1°	120.0°
C8	C9	C10	120.5°	120.1°
C9	C8	H5	120.1°	119.9°
C8	C9	H13	119.8°	119.9°
C14	C13	C12	84.8°	82.5°
C14	C13	H7	115.2°	114.4°
C14	C13	H8	115.2°	114.3°
C7	C15	C11	119.5°	119.9°
C7	C15	H9	120.3°	120.1°
C9	C10	C11	119.3°	120.1°
C9	C10	H6	120.4°	120.0°
C10	C9	H13	119.8°	119.9°
C15	C11	C10	120.9°	119.9°
C15	C11	O1	119.5°	120.0°
C11	C15	H9	120.3°	120.0°
C10	C11	O1	119.6°	120.1°
C11	C10	H6	120.4°	119.9°
C13	C12	O1	107.9°	113.1°
C12	C13	H7	115.2°	114.4°
C12	C13	H8	115.2°	114.4°
C13	C12	H14	114.3°	113.0°
C12	O1	C11	113.9°	117.0°
O1	C12	H14	116.0°	112.4°
H7	C13	H8	109.5°	113.4°
H11	C1	H12	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C5	C4	H3	180.0°	180.0°
C5	N	C6	C2	0.0°	0.3°
N	C5	C4	C3	0.3°	0.0°
N	C5	C4	H2	179.8°	179.7°
C5	N	C6	H4	180.0°	179.8°
C6	N	C5	C4	0.2°	0.0°
N	C6	C2	H4	180.0°	179.5°
N	C6	C2	C3	0.0°	0.5°
N	C6	C2	C1	179.1°	179.6°
C6	N	C5	H3	179.9°	180.0°
C5	C4	C3	H2	180.0°	179.7°
C5	C4	C3	C2	0.2°	0.3°
C5	C4	C3	H15	179.7°	179.7°
C6	C2	C3	C4	0.1°	0.5°
C6	C2	C3	C1	179.1°	179.9°
C6	C2	C1	C	76.4°	90.0°
C6	C2	C1	H11	163.1°	150.0°
C6	C2	C1	H12	44.1°	30.1°
C6	C2	C3	H15	179.9°	179.4°
C4	C3	C2	H15	180.0°	180.0°
C4	C3	C2	C1	179.0°	179.6°
C3	C4	C5	H3	179.8°	180.0°
C3	C2	C1	C	102.7°	89.9°
C2	C3	C4	H2	179.8°	180.0°
C3	C2	C6	H4	180.0°	180.0°
C3	C2	C1	H11	17.8°	30.0°
C3	C2	C1	H12	136.8°	150.0°
C2	C1	C	H11	120.5°	119.9°
C2	C1	C	H12	120.5°	120.1°
C2	C1	C	O	19.0°	0.1°
C2	C1	C	N1	160.4°	180.0°
C1	C2	C6	H4	0.9°	0.0°
C2	C1	H11	H12	118.5°	120.0°
C1	C2	C3	H15	1.0°	0.5°
C1	C	O	N1	179.4°	179.9°
C1	C	N1	C7	174.8°	174.8°
C1	C	N1	H1	5.2°	5.5°
C	C1	H11	H12	118.4°	120.1°
O	C	N1	C7	4.6°	5.3°
O	C	N1	H1	175.4°	174.4°
O	C	C1	H11	101.5°	120.0°
O	C	C1	H12	139.5°	120.0°
C	N1	C7	H1	180.0°	179.7°
C	N1	C7	C8	136.4°	146.4°
C	N1	C7	C15	39.7°	33.3°
N1	C	C1	H11	79.1°	60.1°
N1	C	C1	H12	39.9°	59.9°
O2	C14	N2	C13	177.6°	180.0°
O2	C14	N2	C12	164.8°	180.0°
O2	C14	C13	C12	165.0°	180.0°
O2	C14	C13	H7	79.5°	66.6°
O2	C14	C13	H8	49.5°	66.6°
O2	C14	N2	H10	15.2°	0.0°
C14	N2	C12	H10	180.0°	179.9°
C14	N2	C12	C13	12.7°	0.0°
C14	N2	C12	O1	120.9°	115.5°
N2	C14	C13	H7	103.0°	113.4°
N2	C14	C13	H8	128.0°	113.4°
C14	N2	C12	H14	102.8°	115.4°
N2	C12	C13	O1	113.0°	115.5°
N2	C12	C13	H14	116.3°	115.4°
N2	C12	O1	H14	135.9°	129.4°
N2	C12	O1	C11	87.6°	89.5°
N2	C12	C13	H7	104.2°	113.4°
N2	C12	C13	H8	126.8°	113.4°
N1	C7	C8	C15	176.1°	179.7°
N1	C7	C8	C9	174.3°	180.0°
N1	C7	C15	C11	174.6°	180.0°
N1	C7	C8	H5	5.7°	0.1°
N1	C7	C15	H9	5.4°	0.0°
C7	C8	C9	H5	180.0°	179.9°
C7	C8	C9	C10	1.0°	0.1°
C8	C7	C15	C11	1.5°	0.3°
C8	C7	N1	H1	43.6°	33.3°
C8	C7	C15	H9	178.5°	179.8°
C7	C8	C9	H13	179.0°	180.0°
C9	C8	C7	C15	1.8°	0.3°
C8	C9	C10	H13	180.0°	179.9°
C8	C9	C10	C11	0.0°	0.2°
C8	C9	C10	H6	180.0°	180.0°
C14	C13	C12	H7	115.5°	113.4°
C14	C13	C12	H8	115.5°	113.4°
C14	C13	C12	O1	124.3°	115.4°
C14	C13	H7	H8	131.8°	133.6°
C13	C14	N2	H10	167.2°	180.0°
C14	C13	C12	H14	105.0°	115.4°
C7	C15	C11	H9	180.0°	180.0°
C7	C15	C11	C10	0.5°	0.0°
C7	C15	C11	O1	179.4°	179.7°
C15	C7	N1	H1	140.3°	147.0°
C15	C7	C8	H5	178.2°	179.8°
C9	C10	C11	C15	0.3°	0.2°
C9	C10	C11	H6	180.0°	179.8°
C9	C10	C11	O1	178.7°	179.9°
C10	C9	C8	H5	179.0°	180.0°
C15	C11	C10	O1	179.0°	179.7°
C15	C11	O1	C12	53.4°	179.7°
C15	C11	C10	H6	179.7°	180.0°
C10	C11	O1	C12	127.6°	0.0°
C10	C11	C15	H9	179.5°	180.0°
C11	C10	C9	H13	180.0°	179.7°
C13	C12	O1	H14	129.8°	129.5°
C13	C12	O1	C11	178.1°	169.4°
C12	C13	H7	H8	131.8°	133.6°
C13	C12	N2	H10	167.3°	180.0°
O1	C12	C13	H7	8.9°	131.1°
O1	C12	C13	H8	120.1°	2.1°
O1	C12	N2	H10	59.1°	64.5°
O1	C11	C10	H6	1.3°	0.3°
O1	C11	C15	H9	0.5°	0.3°
C11	O1	C12	H14	48.3°	39.9°
H2	C4	C5	H3	0.2°	0.3°
H2	C4	C3	H15	0.2°	0.0°
H5	C8	C9	H13	1.1°	0.1°
H6	C10	C9	H13	0.0°	0.1°
H7	C13	C12	H14	139.6°	2.0°
H8	C13	C12	H14	10.6°	131.2°
H10	N2	C12	H14	77.2°	64.6°

Release date:	2023-11-08
Definition date:	2023-08-14
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GBL