T8I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C30	C29	doub	1.38Å	1.39Å	Aromatic
C30	N31	sing	1.32Å	1.32Å	Aromatic
C29	C05	sing	1.39Å	1.39Å	Aromatic
N31	C03	doub	1.32Å	1.33Å	Aromatic
C05	C06	sing	1.51Å	1.54Å
C05	C04	doub	1.38Å	1.39Å	Aromatic
C03	C04	sing	1.39Å	1.38Å	Aromatic
C03	O02	sing	1.36Å	1.40Å
F26	C25	sing	1.40Å	1.37Å
C06	C07	sing	1.53Å	1.54Å
O02	C01	sing	1.43Å	1.40Å
C25	F27	sing	1.40Å	1.37Å
C25	F28	sing	1.40Å	1.37Å
C25	C22	sing	1.51Å	1.53Å
C21	C22	doub	1.38Å	1.39Å	Aromatic
C21	C20	sing	1.38Å	1.38Å	Aromatic
C07	N08	sing	1.47Å	1.45Å
C22	C23	sing	1.38Å	1.39Å	Aromatic
C20	C19	doub	1.40Å	1.38Å	Aromatic
N08	C09	sing	1.35Å	1.45Å
C23	C24	doub	1.38Å	1.38Å	Aromatic
C19	C24	sing	1.40Å	1.38Å	Aromatic
C19	C17	sing	1.48Å	1.50Å
N18	C17	sing	1.36Å	1.48Å
N18	C11	sing	1.38Å	1.45Å
C09	O10	doub	1.22Å	1.18Å
C09	C11	sing	1.48Å	1.52Å
C17	N16	doub	1.32Å	1.47Å
C11	C12	doub	1.37Å	1.49Å
N16	C14	sing	1.34Å	1.44Å
C12	C14	sing	1.47Å	1.50Å
C12	O13	sing	1.36Å	1.39Å
C14	O15	doub	1.22Å	1.17Å
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
C23	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
N18	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)
C29	C30	N31	121.0°	120.8°
C30	C29	C05	120.2°	119.3°
C30	C29	H13	119.9°	120.4°
C29	C30	H14	119.5°	119.6°
C30	N31	C03	120.8°	121.7°
N31	C30	H14	119.5°	119.6°
C29	C05	C06	122.2°	120.7°
C29	C05	C04	116.4°	118.5°
C05	C29	H13	119.9°	120.3°
N31	C03	C04	120.4°	120.7°
N31	C03	O02	120.8°	119.7°
C06	C05	C04	121.4°	120.8°
C05	C06	C07	114.4°	109.5°
C05	C06	H5	108.2°	109.5°
C05	C06	H6	108.2°	109.4°
C05	C04	C03	121.1°	119.1°
C05	C04	H4	119.4°	120.4°
C04	C03	O02	118.8°	119.7°
C03	C04	H4	119.4°	120.5°
C03	O02	C01	114.6°	117.0°
F26	C25	F27	109.6°	109.4°
F26	C25	F28	110.3°	109.5°
F26	C25	C22	109.3°	109.4°
C06	C07	N08	110.0°	109.4°
C07	C06	H5	108.2°	109.5°
C07	C06	H6	108.3°	109.5°
C06	C07	H7	109.4°	109.5°
C06	C07	H8	109.4°	109.5°
O02	C01	H1	109.5°	109.5°
O02	C01	H2	109.5°	109.5°
O02	C01	H3	109.5°	109.4°
F27	C25	F28	109.1°	109.5°
F27	C25	C22	109.9°	109.5°
F28	C25	C22	108.7°	109.5°
C25	C22	C21	119.9°	119.9°
C25	C22	C23	119.4°	119.8°
C22	C21	C20	120.1°	120.2°
C21	C22	C23	120.7°	120.3°
C22	C21	H10	120.0°	119.9°
C21	C20	C19	118.4°	119.8°
C21	C20	H9	120.8°	120.1°
C20	C21	H10	120.0°	119.9°
C07	N08	C09	125.6°	120.0°
N08	C07	H7	109.4°	109.5°
N08	C07	H8	109.3°	109.5°
C07	N08	H15	117.2°	120.0°
C22	C23	C24	119.4°	120.2°
C22	C23	H11	120.3°	119.9°
C20	C19	C24	122.2°	119.7°
C20	C19	C17	120.0°	120.2°
C19	C20	H9	120.8°	120.1°
N08	C09	O10	122.0°	120.0°
N08	C09	C11	115.8°	120.0°
C09	N08	H15	117.2°	120.0°
C23	C24	C19	119.2°	119.8°
C24	C23	H11	120.3°	119.9°
C23	C24	H12	120.4°	120.1°
C24	C19	C17	117.8°	120.2°
C19	C24	H12	120.4°	120.0°
C19	C17	N18	120.7°	118.9°
C19	C17	N16	116.9°	119.0°
C17	N18	C11	119.2°	120.9°
N18	C17	N16	122.3°	122.2°
C17	N18	H16	120.4°	119.5°
N18	C11	C09	117.2°	120.6°
N18	C11	C12	119.4°	118.9°
C11	N18	H16	120.4°	119.5°
O10	C09	C11	122.2°	120.0°
C09	C11	C12	123.4°	120.6°
C17	N16	C14	118.8°	121.0°
C11	C12	C14	120.0°	118.0°
C11	C12	O13	119.6°	120.9°
N16	C14	C12	120.3°	119.0°
N16	C14	O15	117.5°	120.5°
C14	C12	O13	120.4°	121.0°
C12	C14	O15	122.3°	120.5°
C12	O13	H17	109.5°	113.9°
H1	C01	H2	109.5°	109.5°
H1	C01	H3	109.5°	109.5°
H2	C01	H3	109.4°	109.5°
H5	C06	H6	109.5°	109.5°
H7	C07	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C29	C30	N31	H14	180.0°	179.6°
C30	C29	C05	H13	180.0°	180.0°
C29	C30	N31	C03	0.1°	0.6°
C30	C29	C05	C06	179.9°	180.0°
C30	C29	C05	C04	0.2°	0.0°
N31	C30	C29	C05	0.0°	0.3°
C30	N31	C03	C04	0.3°	0.6°
C30	N31	C03	O02	179.8°	179.7°
N31	C30	C29	H13	180.0°	179.7°
C29	C05	C06	C04	179.8°	180.0°
C29	C05	C04	C03	0.5°	0.0°
C29	C05	C06	C07	158.2°	90.0°
C29	C05	C04	H4	179.6°	180.0°
C29	C05	C06	H5	81.1°	30.1°
C29	C05	C06	H6	37.5°	150.0°
C05	C29	C30	H14	179.9°	180.0°
N31	C03	C04	C05	0.5°	0.3°
N31	C03	C04	O02	179.8°	179.7°
N31	C03	O02	C01	140.9°	0.3°
N31	C03	C04	H4	179.5°	179.7°
C03	N31	C30	H14	179.9°	179.7°
C06	C05	C04	C03	179.7°	180.0°
C05	C06	C07	H5	120.7°	120.0°
C05	C06	C07	H6	120.7°	119.9°
C05	C06	C07	N08	48.5°	180.0°
C06	C05	C04	H4	0.3°	0.1°
C05	C06	H5	H6	117.7°	119.9°
C05	C06	C07	H7	71.6°	60.0°
C05	C06	C07	H8	168.5°	60.1°
C06	C05	C29	H13	0.1°	0.1°
C05	C04	C03	H4	180.0°	180.0°
C05	C04	C03	O02	179.6°	180.0°
C04	C05	C06	C07	22.0°	90.0°
C04	C05	C06	H5	98.7°	150.0°
C04	C05	C06	H6	142.7°	30.0°
C04	C05	C29	H13	179.8°	180.0°
C04	C03	O02	C01	39.3°	180.0°
C03	O02	C01	H1	180.0°	60.0°
C03	O02	C01	H2	60.0°	180.0°
C03	O02	C01	H3	60.0°	60.0°
O02	C03	C04	H4	0.3°	0.0°
F26	C25	F27	F28	120.8°	120.0°
F26	C25	F27	C22	120.1°	119.9°
F26	C25	F28	C22	119.9°	120.0°
F26	C25	C22	C21	29.9°	30.0°
F26	C25	C22	C23	150.3°	150.0°
C06	C07	N08	H7	120.1°	120.0°
C06	C07	N08	H8	120.1°	120.0°
C06	C07	N08	C09	143.1°	180.0°
C07	C06	H5	H6	117.8°	120.1°
C06	C07	H7	H8	119.8°	120.0°
C06	C07	N08	H15	36.9°	0.1°
O02	C01	H1	H2	120.0°	120.0°
O02	C01	H1	H3	120.0°	119.9°
O02	C01	H2	H3	119.9°	120.0°
F27	C25	F28	C22	119.8°	120.1°
F27	C25	C22	C21	150.2°	89.9°
F27	C25	C22	C23	30.0°	90.1°
F28	C25	C22	C21	90.6°	150.0°
F28	C25	C22	C23	89.3°	30.0°
C25	C22	C21	C23	179.8°	180.0°
C25	C22	C21	C20	179.9°	180.0°
C25	C22	C23	C24	179.9°	180.0°
C25	C22	C21	H10	0.1°	0.0°
C25	C22	C23	H11	0.0°	0.0°
C22	C21	C20	H10	180.0°	180.0°
C22	C21	C20	C19	0.1°	0.0°
C21	C22	C23	C24	0.1°	0.0°
C22	C21	C20	H9	179.9°	179.9°
C21	C22	C23	H11	179.8°	180.0°
C20	C21	C22	C23	0.1°	0.0°
C21	C20	C19	H9	180.0°	180.0°
C21	C20	C19	C24	0.2°	0.0°
C21	C20	C19	C17	179.8°	179.7°
C07	N08	C09	H15	180.0°	179.9°
C07	N08	C09	O10	0.2°	5.0°
C07	N08	C09	C11	179.6°	174.9°
N08	C07	C06	H5	169.2°	60.0°
N08	C07	C06	H6	72.2°	60.0°
N08	C07	H7	H8	119.7°	120.0°
C22	C23	C24	H11	180.0°	180.0°
C22	C23	C24	C19	0.3°	0.0°
C23	C22	C21	H10	179.9°	180.0°
C22	C23	C24	H12	179.7°	179.8°
C20	C19	C24	C23	0.3°	0.1°
C20	C19	C24	C17	179.6°	179.7°
C20	C19	C17	N18	2.8°	0.5°
C20	C19	C17	N16	177.4°	179.7°
C19	C20	C21	H10	179.9°	180.0°
C20	C19	C24	H12	179.7°	179.8°
N08	C09	C11	N18	0.6°	5.6°
N08	C09	O10	C11	179.9°	179.9°
N08	C09	C11	C12	179.1°	174.7°
C09	N08	C07	H7	96.8°	60.1°
C09	N08	C07	H8	23.0°	60.0°
C23	C24	C19	H12	180.0°	179.8°
C23	C24	C19	C17	179.9°	179.7°
C24	C19	C17	N18	176.8°	179.8°
C24	C19	C17	N16	3.0°	0.0°
C24	C19	C20	H9	179.8°	180.0°
C19	C24	C23	H11	179.7°	180.0°
C19	C17	N18	N16	179.8°	179.8°
C19	C17	N18	C11	179.8°	179.7°
C19	C17	N16	C14	179.7°	180.0°
C17	C19	C20	H9	0.2°	0.3°
C17	C19	C24	H12	0.1°	0.1°
C19	C17	N18	H16	0.1°	0.2°
C17	N18	C11	H16	180.0°	179.5°
C17	N18	C11	C09	180.0°	179.8°
C17	N18	C11	C12	0.3°	0.5°
N18	C17	N16	C14	0.1°	0.2°
N18	C11	C09	O10	179.5°	174.5°
N18	C11	C09	C12	179.7°	179.7°
C11	N18	C17	N16	0.1°	0.5°
N18	C11	C12	C14	0.3°	0.3°
N18	C11	C12	O13	179.9°	179.8°
O10	C09	C11	C12	0.8°	5.2°
O10	C09	N08	H15	179.8°	174.9°
C09	C11	C12	C14	180.0°	180.0°
C09	C11	C12	O13	0.3°	0.1°
C11	C09	N08	H15	0.4°	5.2°
C09	C11	N18	H16	0.0°	0.3°
C17	N16	C14	C12	0.0°	0.1°
C17	N16	C14	O15	179.7°	180.0°
N16	C17	N18	H16	179.9°	180.0°
C11	C12	C14	N16	0.2°	0.0°
C11	C12	C14	O13	179.7°	180.0°
C11	C12	C14	O15	179.9°	180.0°
C12	C11	N18	H16	179.7°	180.0°
C11	C12	O13	H17	0.0°	180.0°
N16	C14	C12	O15	179.7°	179.9°
N16	C14	C12	O13	179.9°	179.9°
C14	C12	O13	H17	179.7°	0.0°
O13	C12	C14	O15	0.4°	0.0°
H1	C01	H2	H3	120.0°	120.0°
H5	C06	C07	H7	49.1°	180.0°
H5	C06	C07	H8	70.8°	60.0°
H6	C06	C07	H7	167.7°	59.9°
H6	C06	C07	H8	47.8°	180.0°
H7	C07	N08	H15	83.2°	120.0°
H8	C07	N08	H15	157.0°	119.9°
H9	C20	C21	H10	0.1°	0.0°
H11	C23	C24	H12	0.3°	0.2°
H13	C29	C30	H14	0.1°	0.1°

Release date:	2022-09-14
Definition date:	2022-07-20
Last modified:	2022-09-09
Release status:	REL
Processing site:	RCSB
Derived from:	8DQS