D7R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	S21	sing	1.81Å	1.83Å
O23	S21	doub	1.42Å	1.47Å
S21	O24	doub	1.42Å	1.47Å
S21	C20	sing	1.81Å	1.82Å
C10	C9	sing	1.51Å	1.53Å
C20	C14	sing	1.51Å	1.53Å
C9	C8	sing	1.39Å	1.40Å	Aromatic
C9	C5	doub	1.38Å	1.42Å	Aromatic
C8	C7	doub	1.38Å	1.39Å	Aromatic
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	C12	sing	1.40Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.40Å	Aromatic
O11	C6	doub	1.22Å	1.18Å
C5	C6	sing	1.46Å	1.46Å
C5	N4	sing	1.38Å	1.33Å	Aromatic
C7	C12	sing	1.48Å	1.54Å
C7	N4	sing	1.37Å	1.38Å	Aromatic
C12	C17	doub	1.40Å	1.40Å	Aromatic
C6	N1	sing	1.35Å	1.31Å
N4	C3	sing	1.38Å	1.39Å
C15	N16	doub	1.32Å	1.33Å	Aromatic
N1	N2	sing	1.40Å	1.36Å
C3	N2	doub	1.29Å	1.34Å
C17	N16	sing	1.32Å	1.34Å	Aromatic
C17	O18	sing	1.36Å	1.40Å
O18	C19	sing	1.36Å	1.40Å
F30	C29	sing	1.35Å	1.36Å
C19	C29	doub	1.39Å	1.39Å	Aromatic
C19	C25	sing	1.39Å	1.37Å	Aromatic
C29	C28	sing	1.38Å	1.38Å	Aromatic
C25	C26	doub	1.38Å	1.38Å	Aromatic
C28	C27	doub	1.38Å	1.38Å	Aromatic
C26	C27	sing	1.38Å	1.38Å	Aromatic
C27	F31	sing	1.35Å	1.36Å
C10	H1	sing	1.09Å	1.10Å
C10	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C20	H6	sing	1.09Å	1.10Å
C20	H7	sing	1.09Å	1.10Å
C22	H8	sing	1.09Å	1.10Å
C22	H9	sing	1.09Å	1.10Å
C22	H10	sing	1.09Å	1.10Å
C26	H11	sing	1.08Å	1.08Å
C28	H12	sing	1.08Å	1.08Å
N1	H13	sing	0.97Å	1.00Å
C3	H14	sing	1.08Å	1.08Å
C8	H15	sing	1.08Å	1.08Å
C25	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	S21	O23	113.1°	108.6°
C22	S21	O24	111.4°	108.6°
C22	S21	C20	110.2°	101.9°
S21	C22	H8	109.5°	109.4°
S21	C22	H9	109.5°	109.4°
S21	C22	H10	109.5°	109.5°
O23	S21	O24	98.2°	119.3°
O23	S21	C20	109.2°	108.5°
O24	S21	C20	114.4°	108.6°
S21	C20	C14	110.2°	109.4°
S21	C20	H6	109.3°	109.5°
S21	C20	H7	109.3°	109.5°
C10	C9	C8	124.1°	126.3°
C10	C9	C5	128.6°	126.3°
C9	C10	H1	109.5°	109.5°
C9	C10	H2	109.5°	109.5°
C9	C10	H3	109.5°	109.5°
C20	C14	C13	119.4°	120.3°
C20	C14	C15	120.1°	120.3°
C14	C20	H6	109.3°	109.5°
C14	C20	H7	109.3°	109.4°
C8	C9	C5	107.3°	107.4°
C9	C8	C7	106.6°	107.8°
C9	C8	H15	126.7°	126.1°
C9	C5	C6	132.1°	133.2°
C9	C5	N4	107.8°	108.3°
C8	C7	C12	118.4°	125.8°
C8	C7	N4	108.2°	108.4°
C7	C8	H15	126.7°	126.1°
C14	C13	C12	118.4°	118.3°
C13	C14	C15	120.5°	119.5°
C14	C13	H4	120.8°	120.8°
C13	C12	C7	117.2°	120.6°
C13	C12	C17	118.5°	118.8°
C12	C13	H4	120.8°	120.9°
C14	C15	N16	119.4°	121.2°
C14	C15	H5	120.3°	119.4°
O11	C6	C5	120.2°	121.0°
O11	C6	N1	118.2°	121.0°
C6	C5	N4	120.1°	118.6°
C5	C6	N1	121.6°	118.1°
C5	N4	C7	110.1°	108.2°
C5	N4	C3	117.6°	119.4°
C12	C7	N4	133.3°	125.8°
C7	C12	C17	124.2°	120.6°
C7	N4	C3	132.2°	132.4°
C12	C17	N16	121.0°	120.5°
C12	C17	O18	118.5°	119.8°
C6	N1	N2	116.1°	119.9°
C6	N1	H13	122.0°	120.0°
N4	C3	N2	119.7°	121.8°
N4	C3	H14	120.1°	119.1°
C15	N16	C17	122.2°	121.8°
N16	C15	H5	120.3°	119.4°
N1	N2	C3	124.9°	122.3°
N2	N1	H13	121.9°	120.0°
N2	C3	H14	120.1°	119.1°
N16	C17	O18	120.4°	119.7°
C17	O18	C19	120.2°	118.1°
O18	C19	C29	125.3°	120.1°
O18	C19	C25	115.8°	120.0°
F30	C29	C19	122.6°	120.0°
F30	C29	C28	117.2°	120.0°
C29	C19	C25	119.0°	119.9°
C19	C29	C28	120.3°	120.0°
C19	C25	C26	121.1°	120.0°
C19	C25	H16	119.4°	120.0°
C29	C28	C27	120.0°	120.0°
C29	C28	H12	120.0°	120.0°
C25	C26	C27	119.9°	120.1°
C25	C26	H11	120.0°	120.0°
C26	C25	H16	119.4°	120.0°
C28	C27	C26	119.7°	120.1°
C28	C27	F31	120.3°	120.0°
C27	C28	H12	120.0°	120.0°
C26	C27	F31	119.9°	120.0°
C27	C26	H11	120.1°	119.9°
H1	C10	H2	109.4°	109.5°
H1	C10	H3	109.4°	109.5°
H2	C10	H3	109.5°	109.5°
H6	C20	H7	109.5°	109.5°
H8	C22	H9	109.5°	109.5°
H8	C22	H10	109.5°	109.5°
H9	C22	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	S21	O23	O24	117.5°	125.0°
C22	S21	O23	C20	123.0°	110.0°
C22	S21	O24	C20	125.8°	110.0°
C22	S21	C20	C14	90.5°	180.0°
C22	S21	C20	H6	149.4°	60.0°
C22	S21	C20	H7	29.6°	60.0°
S21	C22	H8	H9	120.0°	120.0°
S21	C22	H8	H10	120.0°	120.0°
S21	C22	H9	H10	120.0°	120.0°
O23	S21	O24	C20	115.4°	125.0°
O23	S21	C20	C14	144.8°	65.5°
O23	S21	C20	H6	24.7°	174.5°
O23	S21	C20	H7	95.1°	54.4°
O23	S21	C22	H8	180.0°	174.4°
O23	S21	C22	H9	60.0°	54.4°
O23	S21	C22	H10	60.0°	65.6°
O24	S21	C20	C14	36.0°	65.5°
O24	S21	C20	H6	84.1°	54.5°
O24	S21	C20	H7	156.1°	174.5°
O24	S21	C22	H8	70.6°	54.5°
O24	S21	C22	H9	169.4°	174.5°
O24	S21	C22	H10	49.5°	65.5°
S21	C20	C14	H6	120.1°	120.0°
S21	C20	C14	H7	120.1°	120.0°
S21	C20	C14	C13	51.7°	90.0°
S21	C20	C14	C15	128.7°	90.1°
S21	C20	H6	H7	119.7°	120.0°
C20	S21	C22	H8	57.5°	60.0°
C20	S21	C22	H9	62.5°	60.0°
C20	S21	C22	H10	177.6°	180.0°
C10	C9	C8	C5	179.7°	179.9°
C10	C9	C8	C7	180.0°	180.0°
C10	C9	C5	C6	1.4°	0.4°
C10	C9	C5	N4	179.6°	180.0°
C9	C10	H1	H2	120.0°	120.0°
C9	C10	H1	H3	120.0°	120.0°
C9	C10	H2	H3	120.0°	120.0°
C10	C9	C8	H15	0.0°	0.1°
C20	C14	C13	C15	179.6°	179.9°
C20	C14	C13	C12	179.9°	180.0°
C20	C14	C15	N16	179.3°	180.0°
C20	C14	C13	H4	0.1°	0.2°
C20	C14	C15	H5	0.6°	0.1°
C14	C20	H6	H7	119.7°	120.0°
C9	C8	C7	H15	180.0°	179.9°
C8	C9	C5	C6	178.9°	179.8°
C8	C9	C5	N4	0.0°	0.2°
C9	C8	C7	C12	179.6°	179.9°
C9	C8	C7	N4	0.5°	0.1°
C8	C9	C10	H1	89.8°	90.0°
C8	C9	C10	H2	150.2°	150.0°
C8	C9	C10	H3	30.2°	30.1°
C5	C9	C8	C7	0.3°	0.2°
C9	C5	C6	O11	2.0°	0.4°
C9	C5	C6	N4	178.9°	179.6°
C9	C5	N4	C7	0.3°	0.1°
C9	C5	C6	N1	179.5°	180.0°
C9	C5	N4	C3	179.3°	179.8°
C5	C9	C10	H1	89.8°	90.2°
C5	C9	C10	H2	30.2°	29.8°
C5	C9	C10	H3	150.2°	149.8°
C5	C9	C8	H15	179.7°	180.0°
C8	C7	C12	C13	30.9°	134.0°
C8	C7	N4	C5	0.5°	0.0°
C8	C7	C12	N4	179.9°	180.0°
C8	C7	C12	C17	146.2°	45.9°
C8	C7	N4	C3	179.3°	179.9°
C14	C13	C12	H4	180.0°	179.8°
C14	C13	C12	C7	179.2°	179.9°
C14	C13	C12	C17	1.9°	0.0°
C13	C14	C15	N16	0.3°	0.1°
C13	C14	C15	H5	179.8°	180.0°
C13	C14	C20	H6	171.7°	150.0°
C13	C14	C20	H7	68.4°	30.0°
C12	C13	C14	C15	0.5°	0.1°
C13	C12	C7	C17	177.1°	180.0°
C13	C12	C7	N4	149.0°	46.0°
C13	C12	C17	N16	2.6°	0.0°
C13	C12	C17	O18	179.8°	180.0°
C14	C15	N16	H5	180.0°	179.9°
C14	C15	N16	C17	0.4°	0.1°
C15	C14	C13	H4	179.5°	179.7°
C15	C14	C20	H6	8.7°	29.9°
C15	C14	C20	H7	111.2°	149.9°
O11	C6	C5	N1	178.6°	179.6°
O11	C6	C5	N4	179.2°	180.0°
O11	C6	N1	N2	179.2°	180.0°
O11	C6	N1	H13	0.8°	0.2°
C6	C5	N4	C7	178.8°	179.8°
C6	C5	N4	C3	0.2°	0.2°
C5	C6	N1	N2	0.6°	0.4°
C5	C6	N1	H13	179.4°	179.8°
C5	N4	C7	C12	179.6°	180.0°
C5	N4	C7	C3	178.8°	179.9°
N4	C5	C6	N1	0.6°	0.4°
C5	N4	C3	N2	0.1°	0.1°
C5	N4	C3	H14	179.9°	180.0°
C12	C7	N4	C3	0.7°	0.1°
C7	C12	C17	N16	179.7°	180.0°
C7	C12	C17	O18	2.7°	0.0°
C7	C12	C13	H4	0.8°	0.3°
C12	C7	C8	H15	0.5°	0.1°
N4	C7	C12	C17	33.8°	134.0°
C7	N4	C3	N2	178.9°	180.0°
C7	N4	C3	H14	1.1°	0.1°
N4	C7	C8	H15	179.5°	180.0°
C12	C17	N16	C15	1.9°	0.0°
C12	C17	N16	O18	177.5°	180.0°
C12	C17	O18	C19	121.5°	173.5°
C17	C12	C13	H4	178.1°	179.8°
C6	N1	N2	H13	180.0°	179.8°
C6	N1	N2	C3	0.2°	0.2°
N4	C3	N2	N1	0.2°	0.1°
N4	C3	N2	H14	180.0°	179.9°
C15	N16	C17	O18	179.4°	180.0°
N1	N2	C3	H14	179.8°	180.0°
C3	N2	N1	H13	179.8°	179.9°
N16	C17	O18	C19	61.0°	6.5°
C17	N16	C15	H5	179.6°	180.0°
C17	O18	C19	C29	30.7°	148.4°
C17	O18	C19	C25	149.7°	32.4°
O18	C19	C29	F30	0.4°	0.0°
O18	C19	C29	C25	179.5°	179.2°
O18	C19	C29	C28	179.9°	180.0°
O18	C19	C25	C26	179.5°	179.7°
O18	C19	C25	H16	0.5°	0.3°
F30	C29	C19	C28	179.6°	180.0°
F30	C29	C19	C25	179.9°	179.2°
F30	C29	C28	C27	179.6°	179.5°
F30	C29	C28	H12	0.4°	0.5°
C29	C19	C25	C26	0.0°	0.5°
C19	C29	C28	C27	0.7°	0.5°
C19	C29	C28	H12	179.3°	179.4°
C29	C19	C25	H16	179.9°	179.5°
C25	C19	C29	C28	0.4°	0.8°
C19	C25	C26	H16	180.0°	180.0°
C19	C25	C26	C27	0.2°	0.0°
C19	C25	C26	H11	179.8°	179.7°
C29	C28	C27	H12	180.0°	180.0°
C29	C28	C27	C26	0.5°	0.0°
C29	C28	C27	F31	179.8°	180.0°
C25	C26	C27	C28	0.1°	0.3°
C25	C26	C27	H11	180.0°	179.7°
C25	C26	C27	F31	179.4°	179.7°
C28	C27	C26	F31	179.3°	179.9°
C28	C27	C26	H11	179.9°	180.0°
C26	C27	C28	H12	179.5°	180.0°
C27	C26	C25	H16	179.8°	180.0°
F31	C27	C26	H11	0.6°	0.1°
F31	C27	C28	H12	0.2°	0.1°
H1	C10	H2	H3	119.9°	120.0°
H8	C22	H9	H10	120.0°	120.1°
H11	C26	C25	H16	0.2°	0.3°

Release date:	2020-07-08
Definition date:	2019-07-12
Last modified:	2020-07-03
Release status:	REL
Processing site:	PDBJ
Derived from:	6KED