KDH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C3	sing	1.36Å	1.36Å
O1	HO1	sing	0.97Å	0.95Å
C3	C6	doub	1.39Å	1.44Å	Aromatic
C3	C4	sing	1.39Å	1.44Å	Aromatic
C6	O7	sing	1.36Å	1.37Å
C6	C9	sing	1.39Å	1.45Å	Aromatic
O7	HO7	sing	0.97Å	0.95Å
C9	O10	sing	1.36Å	1.36Å
C9	C12	doub	1.39Å	1.44Å	Aromatic
O10	HO10	sing	0.97Å	0.95Å
C12	C14	sing	1.38Å	1.45Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C14	C15	sing	1.51Å	1.40Å
C14	C4	doub	1.38Å	1.46Å	Aromatic
C15	C33	sing	1.53Å	1.56Å
C15	O01	sing	1.43Å	1.49Å
C15	H15	sing	1.09Å	1.10Å
C20	C21	doub	1.39Å	1.44Å	Aromatic
C20	C31	sing	1.38Å	1.46Å	Aromatic
C20	O01	sing	1.36Å	1.39Å
C21	C24	sing	1.38Å	1.44Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C24	C26	doub	1.39Å	1.44Å	Aromatic
C24	O02	sing	1.36Å	1.37Å
C26	C29	sing	1.38Å	1.45Å	Aromatic
C26	H26	sing	1.08Å	1.08Å
C29	C31	doub	1.39Å	1.44Å	Aromatic
C29	O03	sing	1.36Å	1.36Å
C31	C01	sing	1.51Å	1.44Å
C33	C01	sing	1.53Å	1.56Å
C33	O35	sing	1.45Å	1.45Å
C33	H33	sing	1.09Å	1.10Å
C36	C38	sing	1.48Å	1.39Å
C36	O35	sing	1.35Å	1.37Å
C36	O37	doub	1.21Å	1.24Å
C38	C39	doub	1.40Å	1.45Å	Aromatic
C38	C41	sing	1.40Å	1.44Å	Aromatic
C39	C49	sing	1.38Å	1.44Å	Aromatic
C39	H39	sing	1.08Å	1.08Å
C41	C43	doub	1.38Å	1.44Å	Aromatic
C41	H41	sing	1.08Å	1.08Å
C01	H01	sing	1.09Å	1.10Å
C01	H01A	sing	1.09Å	1.10Å
O02	HO02	sing	0.97Å	0.95Å
O03	HO03	sing	0.97Å	0.95Å
C4	H4	sing	1.08Å	1.08Å
C43	O44	sing	1.36Å	1.37Å
C43	C46	sing	1.39Å	1.44Å	Aromatic
O44	HO44	sing	0.97Å	0.95Å
C46	O47	sing	1.36Å	1.36Å
C46	C49	doub	1.39Å	1.45Å	Aromatic
O47	HO47	sing	0.97Å	0.95Å
C49	O50	sing	1.36Å	1.37Å
O50	HO50	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	O1	HO1	109.5°	114.0°
O1	C3	C6	119.1°	120.0°
O1	C3	C4	121.2°	120.0°
C6	C3	C4	119.8°	119.9°
C3	C6	O7	119.6°	120.1°
C3	C6	C9	120.9°	119.8°
C3	C4	C14	119.6°	120.1°
C3	C4	H4	120.2°	120.0°
O7	C6	C9	119.5°	120.0°
C6	O7	HO7	109.5°	113.9°
C6	C9	O10	119.1°	120.1°
C6	C9	C12	119.6°	119.9°
O10	C9	C12	121.2°	120.1°
C9	O10	HO10	109.5°	114.0°
C9	C12	C14	119.7°	120.1°
C9	C12	H12	120.2°	119.9°
C14	C12	H12	120.2°	120.0°
C12	C14	C15	117.4°	119.9°
C12	C14	C4	120.4°	120.1°
C15	C14	C4	122.2°	120.0°
C14	C15	C33	113.2°	109.7°
C14	C15	O01	114.0°	109.6°
C14	C15	H15	104.2°	109.7°
C14	C4	H4	120.2°	119.9°
C33	C15	O01	111.5°	108.4°
C33	C15	H15	107.1°	109.7°
C15	C33	C01	109.0°	108.3°
C15	C33	O35	111.9°	109.7°
C15	C33	H33	108.7°	109.7°
O01	C15	H15	106.2°	109.7°
C15	O01	C20	121.3°	117.8°
C21	C20	C31	120.1°	119.8°
C21	C20	O01	119.7°	118.4°
C20	C21	C24	119.5°	120.3°
C20	C21	H21	120.2°	119.8°
C31	C20	O01	120.3°	121.8°
C20	C31	C29	119.1°	119.9°
C20	C31	C01	119.7°	121.4°
C24	C21	H21	120.2°	119.9°
C21	C24	C26	121.0°	119.9°
C21	C24	O02	119.7°	120.0°
C26	C24	O02	119.3°	120.1°
C24	C26	C29	119.6°	119.9°
C24	C26	H26	120.2°	120.0°
C24	O02	HO02	109.5°	114.1°
C29	C26	H26	120.2°	120.1°
C26	C29	C31	120.3°	120.3°
C26	C29	O03	119.7°	119.8°
C31	C29	O03	120.1°	119.9°
C29	C31	C01	121.2°	118.8°
C29	O03	HO03	109.5°	114.0°
C31	C01	C33	115.7°	109.8°
C31	C01	H01	107.5°	109.4°
C31	C01	H01A	106.0°	109.4°
C01	C33	O35	111.0°	109.7°
C01	C33	H33	109.6°	109.7°
C33	C01	H01	107.5°	109.5°
C33	C01	H01A	106.1°	109.4°
O35	C33	H33	106.6°	109.8°
C33	O35	C36	115.9°	117.0°
C38	C36	O35	114.9°	120.0°
C38	C36	O37	120.6°	120.0°
C36	C38	C39	119.3°	120.1°
C36	C38	C41	120.1°	120.1°
O35	C36	O37	124.5°	120.1°
C39	C38	C41	120.6°	119.9°
C38	C39	C49	119.6°	119.9°
C38	C39	H39	120.2°	120.1°
C38	C41	C43	119.7°	120.0°
C38	C41	H41	120.2°	120.0°
C49	C39	H39	120.2°	120.0°
C39	C49	C46	119.6°	120.1°
C39	C49	O50	121.6°	120.0°
C43	C41	H41	120.1°	120.0°
C41	C43	O44	121.5°	120.0°
C41	C43	C46	119.8°	120.1°
H01	C01	H01A	114.4°	109.3°
O44	C43	C46	118.7°	119.9°
C43	O44	HO44	109.5°	114.0°
C43	C46	O47	119.9°	120.0°
C43	C46	C49	120.6°	120.1°
O47	C46	C49	119.4°	119.9°
C46	O47	HO47	109.5°	114.0°
C46	C49	O50	118.8°	120.0°
C49	O50	HO50	109.5°	113.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C3	C6	C4	180.0°	179.7°
O1	C3	C6	O7	0.1°	0.1°
O1	C3	C6	C9	179.9°	180.0°
O1	C3	C4	C14	179.6°	179.8°
O1	C3	C4	H4	0.4°	0.0°
HO1	O1	C3	C6	42.2°	90.0°
HO1	O1	C3	C4	137.8°	90.3°
C3	C6	O7	C9	180.0°	180.0°
C3	C6	O7	HO7	129.8°	90.0°
C3	C6	C9	O10	179.9°	180.0°
C3	C6	C9	C12	0.0°	0.1°
C6	C3	C4	C14	0.5°	0.5°
C6	C3	C4	H4	179.5°	179.7°
C4	C3	C6	O7	179.9°	179.8°
C4	C3	C6	C9	0.1°	0.3°
C3	C4	C14	C12	1.1°	0.5°
C3	C4	C14	C15	178.8°	179.7°
C3	C4	C14	H4	180.0°	179.8°
O7	C6	C9	O10	0.1°	0.1°
O7	C6	C9	C12	180.0°	180.0°
C9	C6	O7	HO7	50.2°	90.0°
C6	C9	O10	C12	180.0°	179.9°
C6	C9	O10	HO10	143.0°	90.0°
C6	C9	C12	C14	0.6°	0.0°
C6	C9	C12	H12	179.4°	180.0°
O10	C9	C12	C14	179.5°	180.0°
O10	C9	C12	H12	0.5°	0.1°
C12	C9	O10	HO10	37.1°	89.9°
C9	C12	C14	H12	180.0°	179.9°
C9	C12	C14	C15	178.8°	180.0°
C9	C12	C14	C4	1.1°	0.3°
C12	C14	C15	C4	179.9°	179.8°
C12	C14	C15	C33	76.4°	95.0°
C12	C14	C15	O01	154.8°	146.1°
C12	C14	C15	H15	39.6°	25.6°
C12	C14	C4	H4	178.9°	179.7°
H12	C12	C14	C15	1.2°	0.0°
H12	C12	C14	C4	178.9°	179.8°
C14	C15	C33	O01	130.0°	119.7°
C14	C15	C33	H15	114.2°	120.6°
C14	C15	O01	H15	114.1°	120.5°
C14	C15	O01	C20	166.0°	169.1°
C14	C15	C33	C01	179.4°	175.6°
C14	C15	C33	O35	57.5°	64.7°
C14	C15	C33	H33	60.0°	55.9°
C15	C14	C4	H4	1.2°	0.1°
C4	C14	C15	C33	103.7°	85.2°
C4	C14	C15	O01	25.1°	33.7°
C4	C14	C15	H15	140.3°	154.2°
C33	C15	O01	H15	116.3°	119.8°
C33	C15	O01	C20	36.4°	49.3°
C15	C33	C01	C31	47.9°	48.2°
C15	C33	C01	O35	123.6°	119.7°
C15	C33	C01	H33	118.9°	119.7°
C15	C33	O35	H33	118.7°	120.6°
C15	C33	O35	C36	94.2°	150.0°
C15	C33	C01	H01	72.1°	71.9°
C15	C33	C01	H01A	165.1°	168.3°
C15	O01	C20	C21	166.1°	162.8°
C15	O01	C20	C31	14.4°	17.5°
O01	C15	C33	C01	50.6°	64.7°
O01	C15	C33	O35	72.5°	55.0°
O01	C15	C33	H33	170.0°	175.6°
H15	C15	O01	C20	79.9°	70.5°
H15	C15	C33	C01	65.1°	55.1°
H15	C15	C33	O35	171.8°	174.8°
H15	C15	C33	H33	54.3°	64.6°
C21	C20	C31	O01	179.5°	179.7°
C20	C21	C24	H21	180.0°	179.9°
C20	C21	C24	C26	3.2°	0.1°
C20	C21	C24	O02	176.9°	180.0°
C21	C20	C31	C29	8.1°	0.3°
C21	C20	C31	C01	171.2°	179.5°
C31	C20	C21	C24	6.6°	0.1°
C31	C20	C21	H21	173.4°	179.7°
C20	C31	C29	C26	6.3°	0.3°
C20	C31	C29	C01	179.3°	179.8°
C20	C31	C29	O03	173.8°	179.8°
C20	C31	C01	C33	27.5°	18.0°
C20	C31	C01	H01	92.5°	102.1°
C20	C31	C01	H01A	144.8°	138.1°
O01	C20	C21	C24	172.9°	179.6°
O01	C20	C21	H21	7.1°	0.6°
O01	C20	C31	C29	171.4°	179.4°
O01	C20	C31	C01	9.3°	0.8°
C21	C24	C26	O02	179.9°	179.9°
C21	C24	C26	C29	1.4°	0.2°
C21	C24	C26	H26	178.7°	179.9°
C21	C24	O02	HO02	24.8°	89.9°
H21	C21	C24	C26	176.8°	180.0°
H21	C21	C24	O02	3.1°	0.1°
C24	C26	C29	H26	180.0°	180.0°
C24	C26	C29	C31	2.9°	0.0°
C24	C26	C29	O03	177.1°	179.9°
C26	C24	O02	HO02	155.2°	90.0°
O02	C24	C26	C29	178.7°	179.9°
O02	C24	C26	H26	1.3°	0.0°
C26	C29	C31	O03	179.9°	179.9°
C26	C29	C31	C01	173.0°	179.5°
C26	C29	O03	HO03	28.1°	90.0°
H26	C26	C29	C31	177.1°	179.9°
H26	C26	C29	O03	2.9°	0.0°
C29	C31	C01	C33	153.2°	162.2°
C29	C31	C01	H01	86.8°	77.7°
C29	C31	C01	H01A	36.0°	42.1°
C31	C29	O03	HO03	151.8°	90.1°
O03	C29	C31	C01	6.9°	0.4°
C31	C01	C33	H01	120.0°	120.1°
C31	C01	C33	H01A	117.2°	120.1°
C31	C01	C33	O35	75.7°	71.5°
C31	C01	C33	H33	166.8°	167.8°
C31	C01	H01	H01A	117.5°	119.8°
C01	C33	O35	H33	119.3°	120.6°
C01	C33	O35	C36	143.9°	91.2°
C33	C01	H01	H01A	117.5°	119.9°
C33	O35	C36	C38	156.9°	180.0°
C33	O35	C36	O37	23.1°	0.0°
O35	C33	C01	H01	164.3°	168.4°
O35	C33	C01	H01A	41.5°	48.6°
H33	C33	O35	C36	24.6°	29.4°
H33	C33	C01	H01	46.8°	47.8°
H33	C33	C01	H01A	76.0°	72.0°
C38	C36	O35	O37	179.9°	179.9°
C36	C38	C39	C41	180.0°	179.7°
C36	C38	C39	C49	179.4°	180.0°
C36	C38	C39	H39	0.6°	0.1°
C36	C38	C41	C43	178.9°	180.0°
C36	C38	C41	H41	1.1°	0.0°
O35	C36	C38	C39	150.3°	180.0°
O35	C36	C38	C41	29.7°	0.3°
O37	C36	C38	C39	29.7°	0.0°
O37	C36	C38	C41	150.3°	179.6°
C38	C39	C49	H39	180.0°	179.9°
C39	C38	C41	C43	1.1°	0.3°
C39	C38	C41	H41	178.9°	179.7°
C38	C39	C49	C46	0.3°	0.0°
C38	C39	C49	O50	179.6°	180.0°
C41	C38	C39	C49	0.6°	0.3°
C41	C38	C39	H39	179.4°	179.8°
C38	C41	C43	H41	180.0°	180.0°
C38	C41	C43	O44	179.4°	179.9°
C38	C41	C43	C46	0.7°	0.0°
C39	C49	C46	C43	0.7°	0.3°
C39	C49	C46	O47	179.3°	180.0°
C39	C49	C46	O50	179.9°	179.9°
C39	C49	O50	HO50	44.4°	90.0°
H39	C39	C49	C46	179.7°	179.9°
H39	C39	C49	O50	0.4°	0.0°
C41	C43	O44	C46	180.0°	179.9°
C41	C43	O44	HO44	138.2°	90.0°
C41	C43	C46	O47	179.7°	180.0°
C41	C43	C46	C49	0.3°	0.4°
H41	C41	C43	O44	0.6°	0.1°
H41	C41	C43	C46	179.3°	180.0°
O44	C43	C46	O47	0.3°	0.1°
O44	C43	C46	C49	179.7°	179.8°
C46	C43	O44	HO44	41.9°	89.9°
C43	C46	O47	C49	180.0°	179.7°
C43	C46	O47	HO47	114.1°	90.0°
C43	C46	C49	O50	179.2°	179.7°
O47	C46	C49	O50	0.8°	0.1°
C49	C46	O47	HO47	65.9°	90.3°
C46	C49	O50	HO50	135.5°	90.0°

Definition date:	2009-01-13
Last modified:	2020-05-27
Release status:	REL
Processing site:	RCSB
Derived from:	3KDH