SE9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	O02	sing	1.43Å	1.40Å
O02	C03	sing	1.36Å	1.40Å
C03	N31	doub	1.32Å	1.32Å	Aromatic
C03	C04	sing	1.39Å	1.39Å	Aromatic
N31	C30	sing	1.32Å	1.32Å	Aromatic
C04	C05	doub	1.38Å	1.38Å	Aromatic
C30	C29	doub	1.38Å	1.39Å	Aromatic
C05	C29	sing	1.39Å	1.39Å	Aromatic
C05	C06	sing	1.51Å	1.53Å
C06	C07	sing	1.53Å	1.53Å
F28	C25	sing	1.40Å	1.37Å
C07	N08	sing	1.47Å	1.45Å
C22	C21	doub	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.38Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
F26	C25	sing	1.40Å	1.37Å
N08	C09	sing	1.35Å	1.45Å
C25	C23	sing	1.51Å	1.53Å
C25	F27	sing	1.40Å	1.37Å
C23	C24	doub	1.38Å	1.38Å	Aromatic
C20	C19	doub	1.40Å	1.39Å	Aromatic
C24	C19	sing	1.40Å	1.38Å	Aromatic
C19	C17	sing	1.48Å	1.52Å
N18	C17	doub	1.31Å	1.48Å
N18	C11	sing	1.34Å	1.45Å
C09	O10	doub	1.22Å	1.19Å
C09	C11	sing	1.48Å	1.53Å
C17	N16	sing	1.36Å	1.48Å
C11	C12	doub	1.39Å	1.49Å
N16	C14	sing	1.35Å	1.45Å
C12	C14	sing	1.47Å	1.49Å
C12	O13	sing	1.36Å	1.40Å
C14	O15	doub	1.22Å	1.18Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C01	H3	sing	1.09Å	1.10Å
C04	H4	sing	1.08Å	1.08Å
C06	H5	sing	1.09Å	1.10Å
C06	H6	sing	1.09Å	1.10Å
C07	H7	sing	1.09Å	1.10Å
C07	H8	sing	1.09Å	1.10Å
C20	H9	sing	1.08Å	1.08Å
C21	H10	sing	1.08Å	1.08Å
C22	H11	sing	1.08Å	1.08Å
C24	H12	sing	1.08Å	1.08Å
C29	H13	sing	1.08Å	1.08Å
C30	H14	sing	1.08Å	1.08Å
N08	H15	sing	0.97Å	1.00Å
N16	H16	sing	0.97Å	1.00Å
O13	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	O02	C03	114.2°	117.0°
O02	C01	H1	109.5°	109.4°
O02	C01	H2	109.5°	109.5°
O02	C01	H3	109.5°	109.5°
O02	C03	N31	119.8°	119.7°
O02	C03	C04	119.6°	119.6°
N31	C03	C04	120.6°	120.6°
C03	N31	C30	120.9°	121.6°
C03	C04	C05	120.4°	119.1°
C03	C04	H4	119.8°	120.4°
N31	C30	C29	121.2°	120.9°
N31	C30	H14	119.4°	119.5°
C04	C05	C29	117.1°	118.5°
C04	C05	C06	121.1°	120.7°
C05	C04	H4	119.8°	120.5°
C30	C29	C05	119.8°	119.3°
C30	C29	H13	120.1°	120.3°
C29	C30	H14	119.4°	119.6°
C29	C05	C06	121.8°	120.8°
C05	C29	H13	120.1°	120.4°
C05	C06	C07	111.1°	109.5°
C05	C06	H5	109.1°	109.5°
C05	C06	H6	109.1°	109.5°
C06	C07	N08	108.2°	109.5°
C07	C06	H5	109.1°	109.5°
C07	C06	H6	109.1°	109.4°
C06	C07	H7	109.8°	109.5°
C06	C07	H8	109.8°	109.5°
F28	C25	F26	109.7°	109.5°
F28	C25	C23	109.4°	109.5°
F28	C25	F27	109.3°	109.5°
C07	N08	C09	122.8°	120.0°
N08	C07	H7	109.8°	109.5°
N08	C07	H8	109.8°	109.5°
C07	N08	H15	118.6°	120.0°
C21	C22	C23	120.0°	120.3°
C22	C21	C20	120.1°	120.2°
C22	C21	H10	119.9°	119.9°
C21	C22	H11	120.0°	119.9°
C22	C23	C25	120.7°	120.0°
C22	C23	C24	119.9°	120.2°
C23	C22	H11	120.0°	119.8°
C21	C20	C19	119.7°	119.8°
C21	C20	H9	120.1°	120.1°
C20	C21	H10	120.0°	119.9°
F26	C25	C23	109.7°	109.5°
F26	C25	F27	109.5°	109.5°
N08	C09	O10	121.2°	120.0°
N08	C09	C11	117.2°	120.0°
C09	N08	H15	118.6°	120.0°
C23	C25	F27	109.2°	109.4°
C25	C23	C24	119.4°	119.9°
C23	C24	C19	120.0°	119.8°
C23	C24	H12	120.0°	120.1°
C20	C19	C24	120.3°	119.8°
C20	C19	C17	120.7°	120.1°
C19	C20	H9	120.2°	120.1°
C24	C19	C17	119.1°	120.1°
C19	C24	H12	120.0°	120.1°
C19	C17	N18	119.3°	118.9°
C19	C17	N16	120.5°	118.8°
C17	N18	C11	120.4°	122.1°
N18	C17	N16	120.2°	122.3°
N18	C11	C09	118.1°	120.2°
N18	C11	C12	119.9°	119.6°
O10	C09	C11	121.6°	120.0°
C09	C11	C12	122.0°	120.2°
C17	N16	C14	119.7°	120.0°
C17	N16	H16	120.2°	120.0°
C11	C12	C14	119.4°	117.9°
C11	C12	O13	120.3°	121.0°
N16	C14	C12	120.4°	118.0°
N16	C14	O15	119.2°	121.0°
C14	N16	H16	120.1°	120.0°
C14	C12	O13	120.3°	121.0°
C12	C14	O15	120.4°	121.0°
C12	O13	H17	109.5°	114.0°
H1	C01	H2	109.5°	109.5°
H1	C01	H3	109.5°	109.5°
H2	C01	H3	109.4°	109.5°
H5	C06	H6	109.4°	109.4°
H7	C07	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	O02	C03	N31	36.5°	0.0°
C01	O02	C03	C04	143.5°	179.7°
O02	C01	H1	H2	120.0°	120.0°
O02	C01	H1	H3	120.0°	119.9°
O02	C01	H2	H3	120.0°	120.0°
O02	C03	N31	C04	180.0°	179.7°
O02	C03	N31	C30	180.0°	179.7°
O02	C03	C04	C05	179.9°	179.7°
C03	O02	C01	H1	180.0°	60.0°
C03	O02	C01	H2	60.0°	60.0°
C03	O02	C01	H3	60.0°	179.9°
O02	C03	C04	H4	0.1°	0.4°
N31	C03	C04	C05	0.1°	0.0°
C03	N31	C30	C29	0.0°	0.0°
N31	C03	C04	H4	179.9°	180.0°
C03	N31	C30	H14	180.0°	180.0°
C04	C03	N31	C30	0.0°	0.0°
C03	C04	C05	H4	180.0°	179.9°
C03	C04	C05	C29	0.2°	0.0°
C03	C04	C05	C06	179.9°	180.0°
N31	C30	C29	H14	180.0°	179.9°
N31	C30	C29	C05	0.1°	0.1°
N31	C30	C29	H13	179.9°	179.9°
C04	C05	C29	C30	0.2°	0.0°
C04	C05	C29	C06	179.8°	180.0°
C04	C05	C06	C07	48.5°	90.0°
C04	C05	C06	H5	168.8°	149.9°
C04	C05	C06	H6	71.8°	30.0°
C04	C05	C29	H13	179.9°	179.9°
C30	C29	C05	H13	180.0°	180.0°
C30	C29	C05	C06	179.9°	180.0°
C29	C05	C06	C07	131.2°	90.0°
C29	C05	C04	H4	179.8°	179.9°
C29	C05	C06	H5	11.0°	30.1°
C29	C05	C06	H6	108.5°	150.0°
C05	C29	C30	H14	179.9°	180.0°
C05	C06	C07	H5	120.2°	120.1°
C05	C06	C07	H6	120.3°	120.0°
C05	C06	C07	N08	56.4°	180.0°
C06	C05	C04	H4	0.0°	0.1°
C05	C06	H5	H6	119.2°	120.0°
C05	C06	C07	H7	176.2°	60.0°
C05	C06	C07	H8	63.4°	60.0°
C06	C05	C29	H13	0.1°	0.1°
C06	C07	N08	H7	119.8°	120.0°
C06	C07	N08	H8	119.8°	120.0°
C06	C07	N08	C09	159.5°	180.0°
C07	C06	H5	H6	119.3°	119.9°
C06	C07	H7	H8	120.6°	120.0°
C06	C07	N08	H15	20.5°	0.0°
F28	C25	C23	C22	103.7°	120.0°
F28	C25	F26	C23	120.2°	120.0°
F28	C25	F26	F27	120.0°	120.0°
F28	C25	C23	F27	119.6°	120.0°
F28	C25	C23	C24	76.3°	59.7°
C07	N08	C09	H15	180.0°	180.0°
C07	N08	C09	O10	0.5°	0.0°
C07	N08	C09	C11	179.8°	180.0°
N08	C07	C06	H5	63.8°	59.9°
N08	C07	C06	H6	176.7°	60.0°
N08	C07	H7	H8	120.6°	120.0°
C21	C22	C23	H11	180.0°	179.9°
C22	C21	C20	H10	180.0°	180.0°
C21	C22	C23	C25	180.0°	180.0°
C21	C22	C23	C24	0.0°	0.3°
C22	C21	C20	C19	0.2°	0.0°
C22	C21	C20	H9	179.8°	180.0°
C23	C22	C21	C20	0.1°	0.0°
C22	C23	C25	F26	16.7°	120.0°
C22	C23	C25	C24	180.0°	179.7°
C22	C23	C25	F27	136.7°	0.0°
C22	C23	C24	C19	0.1°	0.5°
C23	C22	C21	H10	180.0°	180.0°
C22	C23	C24	H12	179.9°	180.0°
C21	C20	C19	H9	180.0°	180.0°
C21	C20	C19	C24	0.3°	0.2°
C21	C20	C19	C17	179.9°	180.0°
C20	C21	C22	H11	180.0°	180.0°
F26	C25	C23	F27	120.1°	120.0°
F26	C25	C23	C24	163.3°	60.3°
N08	C09	C11	N18	6.7°	0.3°
N08	C09	O10	C11	179.7°	180.0°
N08	C09	C11	C12	173.1°	180.0°
C09	N08	C07	H7	39.7°	60.0°
C09	N08	C07	H8	80.7°	60.0°
C25	C23	C24	C19	179.9°	179.8°
C25	C23	C22	H11	0.0°	0.1°
C25	C23	C24	H12	0.1°	0.3°
F27	C25	C23	C24	43.3°	179.7°
C23	C24	C19	C20	0.3°	0.5°
C23	C24	C19	H12	180.0°	179.5°
C23	C24	C19	C17	179.8°	179.8°
C24	C23	C22	H11	180.0°	179.7°
C20	C19	C24	C17	179.6°	179.8°
C20	C19	C17	N18	126.5°	179.6°
C20	C19	C17	N16	54.1°	0.0°
C19	C20	C21	H10	179.8°	179.9°
C20	C19	C24	H12	179.7°	179.9°
C24	C19	C17	N18	53.1°	0.6°
C24	C19	C17	N16	126.4°	179.8°
C24	C19	C20	H9	179.7°	179.8°
C19	C17	N18	N16	179.4°	179.6°
C19	C17	N18	C11	179.9°	179.7°
C19	C17	N16	C14	179.9°	180.0°
C17	C19	C20	H9	0.1°	0.0°
C17	C19	C24	H12	0.2°	0.3°
C19	C17	N16	H16	0.1°	0.4°
C17	N18	C11	C09	179.9°	179.7°
C17	N18	C11	C12	0.3°	0.7°
N18	C17	N16	C14	0.4°	0.4°
N18	C17	N16	H16	179.5°	180.0°
N18	C11	C09	O10	173.0°	179.6°
N18	C11	C09	C12	179.8°	179.7°
C11	N18	C17	N16	0.5°	0.7°
N18	C11	C12	C14	0.1°	0.3°
N18	C11	C12	O13	179.9°	179.7°
O10	C09	C11	C12	7.2°	0.0°
O10	C09	N08	H15	179.5°	180.0°
C09	C11	C12	C14	179.9°	180.0°
C09	C11	C12	O13	0.1°	0.0°
C11	C09	N08	H15	0.2°	0.0°
C17	N16	C14	H16	180.0°	179.6°
C17	N16	C14	C12	0.2°	0.1°
C17	N16	C14	O15	179.6°	180.0°
C11	C12	C14	N16	0.0°	0.0°
C11	C12	C14	O13	180.0°	180.0°
C11	C12	C14	O15	179.8°	180.0°
C11	C12	O13	H17	2.5°	180.0°
N16	C14	C12	O15	179.9°	179.9°
N16	C14	C12	O13	180.0°	180.0°
C12	C14	N16	H16	179.8°	179.7°
C14	C12	O13	H17	177.5°	0.0°
O13	C12	C14	O15	0.2°	0.0°
O15	C14	N16	H16	0.4°	0.4°
H1	C01	H2	H3	120.0°	120.0°
H5	C06	C07	H7	55.9°	179.9°
H5	C06	C07	H8	176.3°	60.0°
H6	C06	C07	H7	63.6°	60.0°
H6	C06	C07	H8	56.8°	180.0°
H7	C07	N08	H15	140.3°	120.0°
H8	C07	N08	H15	99.3°	120.0°
H9	C20	C21	H10	0.2°	0.0°
H10	C21	C22	H11	0.0°	0.1°
H13	C29	C30	H14	0.0°	0.0°

Release date:	2022-09-14
Definition date:	2022-06-30
Last modified:	2022-09-09
Release status:	REL
Processing site:	RCSB
Derived from:	8DIP