KHD

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N3	doub	1.32Å	1.34Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
O31	C29	doub	1.21Å	1.22Å
C32	C30	sing	1.53Å	1.51Å
N3	C4	sing	1.32Å	1.35Å	Aromatic
C1	C6	doub	1.39Å	1.39Å	Aromatic
C29	C30	sing	1.51Å	1.52Å
C29	N28	sing	1.35Å	1.32Å
C24	C25	doub	1.38Å	1.40Å	Aromatic
C24	C23	sing	1.38Å	1.40Å	Aromatic
C25	C26	sing	1.39Å	1.40Å	Aromatic
C23	C22	doub	1.39Å	1.40Å	Aromatic
C26	N28	sing	1.40Å	1.40Å
C26	C27	doub	1.39Å	1.39Å	Aromatic
C4	N7	sing	1.39Å	1.36Å
C4	C5	doub	1.40Å	1.39Å	Aromatic
C6	O21	sing	1.36Å	1.37Å
C6	C5	sing	1.40Å	1.39Å	Aromatic
C22	C27	sing	1.39Å	1.39Å	Aromatic
C22	O21	sing	1.36Å	1.38Å
C5	C8	sing	1.48Å	1.50Å
C8	C13	doub	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.40Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
C11	O14	sing	1.36Å	1.37Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.39Å	1.39Å	Aromatic
O14	C15	sing	1.36Å	1.38Å
C17	C18	sing	1.38Å	1.39Å	Aromatic
C15	C20	doub	1.39Å	1.39Å	Aromatic
C18	C19	doub	1.38Å	1.39Å	Aromatic
C20	C19	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C20	H4	sing	1.08Å	1.08Å
C24	H5	sing	1.08Å	1.08Å
C30	H6	sing	1.09Å	1.10Å
C30	H7	sing	1.09Å	1.10Å
C32	H8	sing	1.09Å	1.10Å
C32	H9	sing	1.09Å	1.10Å
C32	H10	sing	1.09Å	1.10Å
N28	H11	sing	0.97Å	1.00Å
C27	H12	sing	1.08Å	1.08Å
C23	H13	sing	1.08Å	1.08Å
C25	H14	sing	1.08Å	1.08Å
N7	H15	sing	0.97Å	1.00Å
N7	H16	sing	0.97Å	1.00Å
C2	H17	sing	1.08Å	1.08Å
C1	H18	sing	1.08Å	1.08Å
C9	H19	sing	1.08Å	1.08Å
C12	H20	sing	1.08Å	1.08Å
C16	H21	sing	1.08Å	1.08Å
C18	H22	sing	1.08Å	1.08Å
C19	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C2	C1	120.6°	121.2°
C2	N3	C4	121.3°	121.9°
N3	C2	H17	119.7°	119.4°
C2	C1	C6	119.2°	119.4°
C1	C2	H17	119.7°	119.4°
C2	C1	H18	120.4°	120.3°
O31	C29	C30	121.6°	120.0°
O31	C29	N28	122.4°	120.0°
C32	C30	C29	112.1°	109.4°
C32	C30	H6	108.8°	109.5°
C32	C30	H7	108.8°	109.5°
C30	C32	H8	109.5°	109.5°
C30	C32	H9	109.5°	109.5°
C30	C32	H10	109.4°	109.6°
N3	C4	N7	118.4°	119.8°
N3	C4	C5	120.6°	120.5°
C1	C6	O21	119.3°	120.9°
C1	C6	C5	119.3°	118.3°
C6	C1	H18	120.4°	120.3°
C30	C29	N28	116.0°	120.0°
C29	C30	H6	108.8°	109.4°
C29	C30	H7	108.8°	109.4°
C29	N28	C26	122.4°	120.0°
C29	N28	H11	118.8°	120.0°
C25	C24	C23	120.3°	120.1°
C24	C25	C26	119.7°	120.0°
C25	C24	H5	119.8°	119.9°
C24	C25	H14	120.1°	120.0°
C24	C23	C22	119.6°	120.1°
C23	C24	H5	119.9°	120.0°
C24	C23	H13	120.2°	119.9°
C25	C26	N28	122.2°	120.0°
C25	C26	C27	119.8°	119.9°
C26	C25	H14	120.2°	120.0°
C23	C22	C27	119.6°	120.0°
C23	C22	O21	122.2°	120.0°
C22	C23	H13	120.2°	120.0°
N28	C26	C27	118.0°	120.0°
C26	N28	H11	118.8°	120.0°
C26	C27	C22	120.9°	119.9°
C26	C27	H12	119.6°	120.1°
N7	C4	C5	121.0°	119.8°
C4	N7	H15	109.5°	120.0°
C4	N7	H16	109.5°	120.0°
C4	C5	C6	119.0°	118.8°
C4	C5	C8	116.7°	120.6°
O21	C6	C5	121.3°	120.8°
C6	O21	C22	123.5°	118.0°
C6	C5	C8	124.3°	120.6°
C27	C22	O21	118.1°	120.0°
C22	C27	H12	119.5°	120.1°
C5	C8	C13	120.8°	120.1°
C5	C8	C9	120.0°	120.1°
C13	C8	C9	119.2°	119.9°
C8	C13	C12	120.5°	119.9°
C8	C13	H2	119.7°	120.0°
C8	C9	C10	120.5°	119.9°
C8	C9	H19	119.8°	120.0°
C13	C12	C11	120.0°	120.1°
C12	C13	H2	119.8°	120.1°
C13	C12	H20	120.0°	120.0°
C9	C10	C11	120.0°	120.1°
C9	C10	H1	120.0°	120.0°
C10	C9	H19	119.7°	120.1°
C12	C11	C10	119.9°	120.1°
C12	C11	O14	119.9°	120.0°
C11	C12	H20	120.0°	119.9°
C10	C11	O14	120.2°	119.9°
C11	C10	H1	120.0°	119.9°
C11	O14	C15	119.8°	118.0°
C17	C16	C15	120.6°	119.9°
C16	C17	C18	120.0°	120.1°
C16	C17	H3	120.0°	120.0°
C17	C16	H21	119.7°	120.0°
C16	C15	O14	121.1°	120.0°
C16	C15	C20	119.1°	119.9°
C15	C16	H21	119.7°	120.0°
O14	C15	C20	119.9°	120.0°
C17	C18	C19	119.7°	120.1°
C18	C17	H3	120.0°	119.9°
C17	C18	H22	120.2°	120.0°
C15	C20	C19	120.5°	119.9°
C15	C20	H4	119.7°	120.0°
C18	C19	C20	120.1°	120.1°
C19	C18	H22	120.2°	119.9°
C18	C19	H23	119.9°	120.0°
C19	C20	H4	119.7°	120.0°
C20	C19	H23	120.0°	120.0°
H6	C30	H7	109.5°	109.6°
H8	C32	H9	109.5°	109.4°
H8	C32	H10	109.5°	109.5°
H9	C32	H10	109.4°	109.4°
H15	N7	H16	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C2	C1	H17	180.0°	179.9°
N3	C2	C1	C6	0.3°	0.0°
C2	N3	C4	N7	179.1°	180.0°
C2	N3	C4	C5	1.0°	0.1°
N3	C2	C1	H18	179.7°	180.0°
C1	C2	N3	C4	0.6°	0.1°
C2	C1	C6	H18	180.0°	180.0°
C2	C1	C6	O21	180.0°	180.0°
C2	C1	C6	C5	0.4°	0.0°
O31	C29	C30	C32	80.4°	0.0°
O31	C29	C30	N28	179.3°	180.0°
O31	C29	N28	C26	0.6°	5.9°
O31	C29	C30	H6	40.0°	120.0°
O31	C29	C30	H7	159.3°	119.9°
O31	C29	N28	H11	179.4°	174.2°
C32	C30	C29	H6	120.4°	120.0°
C32	C30	C29	H7	120.4°	119.9°
C32	C30	C29	N28	100.3°	180.0°
C32	C30	H6	H7	118.8°	120.0°
C30	C32	H8	H9	120.0°	120.0°
C30	C32	H8	H10	120.0°	120.1°
C30	C32	H9	H10	120.0°	120.1°
N3	C4	N7	C5	179.9°	179.9°
N3	C4	C5	C6	1.1°	0.0°
N3	C4	C5	C8	179.7°	179.9°
N3	C4	N7	H15	0.0°	0.1°
N3	C4	N7	H16	120.0°	180.0°
C4	N3	C2	H17	179.4°	180.0°
C1	C6	C5	C4	0.8°	0.0°
C1	C6	O21	C5	179.6°	180.0°
C1	C6	O21	C22	9.6°	4.9°
C1	C6	C5	C8	179.2°	180.0°
C6	C1	C2	H17	179.7°	180.0°
C30	C29	N28	C26	178.7°	174.1°
C29	C30	H6	H7	118.8°	120.0°
C29	C30	C32	H8	180.0°	60.1°
C29	C30	C32	H9	60.0°	180.0°
C29	C30	C32	H10	60.0°	60.0°
C30	C29	N28	H11	1.3°	5.8°
C29	N28	C26	C25	16.2°	153.4°
C29	N28	C26	H11	180.0°	180.0°
C29	N28	C26	C27	165.5°	26.0°
N28	C29	C30	H6	139.3°	60.0°
N28	C29	C30	H7	20.1°	60.1°
C25	C24	C23	H5	180.0°	179.7°
C24	C25	C26	H14	180.0°	179.8°
C25	C24	C23	C22	0.7°	0.0°
C24	C25	C26	N28	179.3°	180.0°
C24	C25	C26	C27	1.0°	0.5°
C25	C24	C23	H13	179.3°	180.0°
C23	C24	C25	C26	0.6°	0.3°
C24	C23	C22	H13	180.0°	180.0°
C24	C23	C22	C27	1.2°	0.0°
C24	C23	C22	O21	179.7°	179.7°
C23	C24	C25	H14	179.4°	180.0°
C25	C26	N28	C27	178.3°	179.4°
C25	C26	C27	C22	1.4°	0.6°
C26	C25	C24	H5	179.4°	180.0°
C25	C26	N28	H11	163.8°	26.6°
C25	C26	C27	H12	178.6°	179.5°
C23	C22	C27	C26	1.5°	0.3°
C23	C22	O21	C6	75.5°	105.0°
C23	C22	C27	O21	178.6°	179.7°
C22	C23	C24	H5	179.2°	179.7°
C23	C22	C27	H12	178.5°	179.8°
N28	C26	C27	C22	179.8°	180.0°
N28	C26	C27	H12	0.2°	0.1°
N28	C26	C25	H14	0.7°	0.3°
C26	C27	C22	H12	180.0°	179.9°
C26	C27	C22	O21	179.8°	180.0°
C27	C26	N28	H11	14.5°	154.0°
C27	C26	C25	H14	179.1°	179.7°
N7	C4	C5	C6	179.0°	179.9°
N7	C4	C5	C8	0.5°	0.0°
C4	N7	H15	H16	120.0°	180.0°
C4	C5	C6	O21	179.6°	180.0°
C4	C5	C6	C8	178.4°	180.0°
C4	C5	C8	C13	114.3°	65.0°
C4	C5	C8	C9	63.1°	115.3°
C5	C4	N7	H15	179.9°	180.0°
C5	C4	N7	H16	59.8°	0.1°
C6	O21	C22	C27	106.0°	75.3°
O21	C6	C5	C8	1.2°	0.1°
O21	C6	C1	H18	0.0°	0.0°
C5	C6	O21	C22	170.8°	175.0°
C6	C5	C8	C13	64.2°	115.0°
C6	C5	C8	C9	118.4°	64.7°
C5	C6	C1	H18	179.6°	180.0°
C27	C22	C23	H13	178.8°	180.0°
O21	C22	C27	H12	0.1°	0.1°
O21	C22	C23	H13	0.3°	0.3°
C5	C8	C13	C9	177.4°	179.7°
C5	C8	C13	C12	178.4°	180.0°
C5	C8	C9	C10	178.5°	180.0°
C5	C8	C13	H2	1.6°	0.1°
C5	C8	C9	H19	1.5°	0.0°
C8	C13	C12	H2	180.0°	179.9°
C13	C8	C9	C10	1.1°	0.3°
C8	C13	C12	C11	0.5°	0.0°
C13	C8	C9	H19	178.9°	179.7°
C8	C13	C12	H20	179.5°	180.0°
C9	C8	C13	C12	1.0°	0.3°
C8	C9	C10	H19	180.0°	179.9°
C8	C9	C10	C11	0.7°	0.0°
C8	C9	C10	H1	179.3°	179.7°
C9	C8	C13	H2	179.0°	179.8°
C13	C12	C11	H20	180.0°	180.0°
C13	C12	C11	C10	0.1°	0.3°
C13	C12	C11	O14	179.5°	179.7°
C9	C10	C11	C12	0.2°	0.3°
C9	C10	C11	H1	180.0°	179.7°
C9	C10	C11	O14	179.4°	179.7°
C12	C11	C10	O14	179.6°	180.0°
C12	C11	O14	C15	65.0°	75.2°
C12	C11	C10	H1	179.8°	180.0°
C11	C12	C13	H2	179.5°	179.9°
C10	C11	O14	C15	114.7°	104.8°
C11	C10	C9	H19	179.3°	180.0°
C10	C11	C12	H20	179.9°	179.7°
C11	O14	C15	C16	15.5°	174.5°
C11	O14	C15	C20	164.4°	5.1°
O14	C11	C10	H1	0.6°	0.0°
O14	C11	C12	H20	0.5°	0.3°
C17	C16	C15	H21	180.0°	179.9°
C17	C16	C15	O14	179.9°	179.7°
C16	C17	C18	H3	180.0°	179.2°
C17	C16	C15	C20	0.0°	0.1°
C16	C17	C18	C19	0.2°	0.8°
C16	C17	C18	H22	179.8°	179.2°
C16	C15	O14	C20	179.9°	179.7°
C15	C16	C17	C18	0.1°	0.5°
C16	C15	C20	C19	0.1°	0.3°
C15	C16	C17	H3	179.9°	179.7°
C16	C15	C20	H4	179.9°	179.7°
O14	C15	C20	C19	179.8°	180.0°
O14	C15	C20	H4	0.2°	0.0°
O14	C15	C16	H21	0.1°	0.3°
C17	C18	C19	H22	180.0°	180.0°
C17	C18	C19	C20	0.2°	0.5°
C18	C17	C16	H21	179.9°	179.4°
C17	C18	C19	H23	179.8°	179.4°
C15	C20	C19	C18	0.2°	0.0°
C15	C20	C19	H4	180.0°	180.0°
C20	C15	C16	H21	180.0°	180.0°
C15	C20	C19	H23	179.8°	180.0°
C18	C19	C20	H23	180.0°	180.0°
C19	C18	C17	H3	179.8°	180.0°
C18	C19	C20	H4	179.8°	180.0°
C20	C19	C18	H22	179.8°	179.4°
H1	C10	C9	H19	0.7°	0.3°
H2	C13	C12	H20	0.5°	0.1°
H3	C17	C16	H21	0.1°	0.3°
H3	C17	C18	H22	0.2°	0.0°
H4	C20	C19	H23	0.2°	0.0°
H5	C24	C23	H13	0.8°	0.3°
H5	C24	C25	H14	0.6°	0.2°
H6	C30	C32	H8	59.6°	59.9°
H6	C30	C32	H9	60.4°	60.0°
H6	C30	C32	H10	179.6°	179.9°
H7	C30	C32	H8	59.6°	180.0°
H7	C30	C32	H9	179.6°	60.1°
H7	C30	C32	H10	60.4°	59.9°
H8	C32	H9	H10	120.0°	119.9°
H17	C2	C1	H18	0.3°	0.0°
H22	C18	C19	H23	0.2°	0.6°

Release date:	2019-02-06
Definition date:	2018-12-05
Last modified:	2019-02-01
Release status:	REL
Processing site:	RCSB
Derived from:	6N9P