TUI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O21	C19	doub	1.22Å	1.22Å
C19	N18	sing	1.35Å	1.33Å
C19	N20	sing	1.35Å	1.34Å
N20	C22	sing	1.39Å	1.34Å
N20	H20	sing	0.97Å	1.00Å
C22	N26	doub	1.30Å	1.27Å	Aromatic
C22	S23	sing	1.76Å	1.67Å	Aromatic
S23	C24	sing	1.76Å	1.68Å	Aromatic
C24	C25	doub	1.34Å	1.34Å	Aromatic
C24	S27	sing	1.76Å	1.68Å
S27	C28	sing	1.76Å	1.70Å
C28	C33	sing	1.39Å	1.40Å	Aromatic
C28	N29	doub	1.33Å	1.36Å	Aromatic
N29	C30	sing	1.32Å	1.34Å	Aromatic
C30	C31	doub	1.38Å	1.39Å	Aromatic
C30	H30	sing	1.08Å	1.08Å
C31	C32	sing	1.39Å	1.39Å	Aromatic
C31	H31	sing	1.08Å	1.08Å
C32	C33	doub	1.38Å	1.39Å	Aromatic
C32	H32	sing	1.08Å	1.08Å
C33	H33	sing	1.08Å	1.08Å
C25	N26	sing	1.32Å	1.26Å	Aromatic
C25	H25	sing	1.08Å	1.08Å
N18	C17	sing	1.47Å	1.45Å
N18	H18	sing	0.97Å	1.00Å
C17	C15	sing	1.51Å	1.51Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C15	N14	sing	1.35Å	1.34Å	Aromatic
C15	N16	doub	1.30Å	1.35Å	Aromatic
N16	C12	sing	1.35Å	1.35Å	Aromatic
N14	C13	sing	1.37Å	1.35Å	Aromatic
N14	H14	sing	0.97Å	1.00Å
C13	C12	doub	1.36Å	1.39Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C12	C3	sing	1.48Å	1.49Å	Aromatic
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.39Å	1.40Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C2	H2	sing	1.08Å	1.08Å
C1	C6	doub	1.39Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.39Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.08Å
C6	O7	sing	1.36Å	1.37Å
O7	C8	sing	1.43Å	1.43Å
C8	C9	sing	1.51Å	1.51Å
C8	H81	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C9	O11	sing	1.34Å	1.25Å
C9	O10	doub	1.21Å	1.26Å
O11	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C19	N18	120.6°	120.0°
O21	C19	N20	122.1°	120.0°
N18	C19	N20	117.4°	120.0°
C19	N18	C17	124.4°	120.0°
C19	N18	H18	117.8°	120.1°
C19	N20	C22	126.0°	120.0°
C19	N20	H20	117.0°	120.0°
C22	N20	H20	117.0°	120.0°
N20	C22	N26	124.5°	125.3°
N20	C22	S23	127.8°	125.4°
N26	C22	S23	107.7°	109.3°
C22	N26	C25	117.5°	117.0°
C22	S23	C24	93.7°	89.9°
S23	C24	C25	105.0°	108.2°
S23	C24	S27	128.2°	125.9°
C25	C24	S27	126.8°	126.0°
C24	C25	N26	116.2°	115.7°
C24	C25	H25	121.9°	122.2°
C24	S27	C28	110.2°	103.0°
S27	C28	C33	120.4°	119.7°
S27	C28	N29	120.0°	119.7°
C33	C28	N29	119.6°	120.6°
C28	C33	C32	119.1°	119.1°
C28	C33	H33	120.5°	120.5°
C28	N29	C30	121.8°	121.6°
N29	C30	C31	120.6°	120.9°
N29	C30	H30	119.7°	119.6°
C31	C30	H30	119.7°	119.6°
C30	C31	C32	119.0°	119.3°
C30	C31	H31	120.5°	120.3°
C32	C31	H31	120.5°	120.4°
C31	C32	C33	119.9°	118.5°
C31	C32	H32	120.0°	120.7°
C33	C32	H32	120.0°	120.8°
C32	C33	H33	120.5°	120.4°
N26	C25	H25	121.9°	122.1°
C17	N18	H18	117.8°	120.0°
N18	C17	C15	109.1°	109.5°
N18	C17	H171	109.6°	109.5°
N18	C17	H172	109.6°	109.5°
C15	C17	H171	109.6°	109.5°
C15	C17	H172	109.7°	109.4°
C17	C15	N14	123.2°	125.5°
C17	C15	N16	125.7°	125.5°
H171	C17	H172	109.2°	109.4°
N14	C15	N16	111.1°	109.0°
C15	N14	C13	108.2°	107.4°
C15	N14	H14	125.9°	126.3°
C15	N16	C12	104.9°	109.2°
N16	C12	C13	110.4°	107.7°
N16	C12	C3	123.5°	126.1°
C13	N14	H14	125.9°	126.3°
N14	C13	C12	105.4°	106.7°
N14	C13	H13	127.3°	126.7°
C12	C13	H13	127.3°	126.7°
C13	C12	C3	126.1°	126.1°
C12	C3	C4	120.5°	120.1°
C12	C3	C2	118.9°	120.0°
C4	C3	C2	120.5°	119.9°
C3	C4	C5	118.8°	119.9°
C3	C4	H4	120.6°	120.0°
C3	C2	C1	120.4°	119.9°
C3	C2	H2	119.8°	120.1°
C1	C2	H2	119.8°	120.0°
C2	C1	C6	119.3°	120.1°
C2	C1	H1	120.4°	120.0°
C6	C1	H1	120.3°	119.9°
C1	C6	C5	120.5°	120.1°
C1	C6	O7	119.1°	120.0°
C5	C4	H4	120.6°	120.1°
C4	C5	C6	120.6°	120.1°
C4	C5	H5	119.7°	119.9°
C6	C5	H5	119.7°	120.0°
C5	C6	O7	120.5°	119.9°
C6	O7	C8	120.0°	117.0°
O7	C8	C9	108.6°	109.5°
O7	C8	H81	109.8°	109.4°
O7	C8	H82	109.9°	109.5°
C9	C8	H81	109.8°	109.5°
C9	C8	H82	110.0°	109.5°
C8	C9	O11	117.2°	120.0°
C8	C9	O10	118.7°	120.0°
H81	C8	H82	108.8°	109.5°
O11	C9	O10	124.2°	120.0°
C9	O11	H11	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C19	N18	N20	179.7°	179.6°
O21	C19	N20	C22	9.5°	0.1°
O21	C19	N20	H20	170.5°	179.9°
O21	C19	N18	C17	7.2°	0.1°
O21	C19	N18	H18	172.8°	180.0°
N18	C19	N20	C22	170.1°	179.7°
N18	C19	N20	H20	9.8°	0.3°
C19	N18	C17	H18	180.0°	179.9°
C19	N18	C17	C15	79.4°	180.0°
C19	N18	C17	H171	40.6°	60.0°
C19	N18	C17	H172	160.5°	60.0°
C19	N20	C22	H20	180.0°	180.0°
C19	N20	C22	N26	175.9°	0.0°
C19	N20	C22	S23	4.8°	179.7°
N20	C19	N18	C17	172.5°	179.7°
N20	C19	N18	H18	7.5°	0.4°
N20	C22	N26	S23	179.4°	179.7°
N20	C22	S23	C24	179.8°	180.0°
N20	C22	N26	C25	179.8°	179.8°
H20	N20	C22	N26	4.0°	180.0°
H20	N20	C22	S23	175.2°	0.4°
N26	C22	S23	C24	0.5°	0.3°
C22	N26	C25	C24	0.1°	0.5°
C22	N26	C25	H25	179.9°	179.8°
C22	S23	C24	C25	0.4°	0.1°
C22	S23	C24	S27	179.9°	180.0°
S23	C22	N26	C25	0.4°	0.5°
S23	C24	C25	S27	179.7°	179.9°
S23	C24	S27	C28	71.0°	0.1°
S23	C24	C25	N26	0.3°	0.2°
S23	C24	C25	H25	179.7°	180.0°
C25	C24	S27	C28	108.7°	180.0°
C24	C25	N26	H25	180.0°	179.8°
C24	S27	C28	C33	4.2°	180.0°
C24	S27	C28	N29	176.3°	0.3°
S27	C24	C25	N26	180.0°	179.7°
S27	C24	C25	H25	0.0°	0.1°
S27	C28	C33	N29	179.5°	179.7°
S27	C28	N29	C30	179.9°	179.9°
S27	C28	C33	C32	179.9°	179.7°
S27	C28	C33	H33	0.0°	0.0°
C33	C28	N29	C30	0.4°	0.3°
C28	C33	C32	C31	0.3°	0.6°
C28	C33	C32	H33	180.0°	179.7°
C28	C33	C32	H32	179.7°	179.7°
C28	N29	C30	C31	0.2°	0.1°
C28	N29	C30	H30	179.8°	180.0°
N29	C28	C33	C32	0.4°	0.6°
N29	C28	C33	H33	179.6°	179.7°
N29	C30	C31	H30	180.0°	179.9°
N29	C30	C31	C32	0.1°	0.1°
N29	C30	C31	H31	179.9°	179.9°
C30	C31	C32	H31	180.0°	180.0°
C30	C31	C32	C33	0.2°	0.3°
C30	C31	C32	H32	179.8°	179.9°
H30	C30	C31	C32	179.9°	180.0°
H30	C30	C31	H31	0.1°	0.0°
C31	C32	C33	H32	180.0°	179.7°
C31	C32	C33	H33	179.7°	179.7°
H31	C31	C32	C33	179.8°	179.7°
H31	C31	C32	H32	0.2°	0.1°
H32	C32	C33	H33	0.3°	0.0°
N18	C17	C15	H171	120.0°	120.0°
N18	C17	C15	H172	120.1°	120.0°
N18	C17	H171	H172	120.1°	120.0°
N18	C17	C15	N14	38.3°	95.0°
N18	C17	C15	N16	140.7°	84.7°
H18	N18	C17	C15	100.7°	0.0°
H18	N18	C17	H171	139.4°	120.1°
H18	N18	C17	H172	19.5°	120.0°
C15	C17	H171	H172	120.2°	120.0°
C17	C15	N14	N16	179.1°	179.7°
C17	C15	N16	C12	179.6°	180.0°
C17	C15	N14	C13	179.7°	180.0°
C17	C15	N14	H14	0.3°	0.0°
H171	C17	C15	N14	158.3°	25.1°
H171	C17	C15	N16	20.8°	155.3°
H172	C17	C15	N14	81.9°	145.0°
H172	C17	C15	N16	99.1°	35.3°
N14	C15	N16	C12	0.5°	0.3°
C15	N14	C13	H14	180.0°	180.0°
C15	N14	C13	C12	0.4°	0.2°
C15	N14	C13	H13	179.6°	180.0°
N16	C15	N14	C13	0.5°	0.3°
N16	C15	N14	H14	179.5°	179.7°
C15	N16	C12	C13	0.2°	0.2°
C15	N16	C12	C3	179.8°	180.0°
N16	C12	C13	N14	0.1°	0.0°
N16	C12	C13	C3	180.0°	179.8°
N16	C12	C13	H13	179.9°	179.8°
N16	C12	C3	C4	160.3°	0.0°
N16	C12	C3	C2	19.0°	179.7°
N14	C13	C12	H13	180.0°	179.8°
N14	C13	C12	C3	179.9°	179.8°
H14	N14	C13	C12	179.6°	179.8°
H14	N14	C13	H13	0.4°	0.0°
C13	C12	C3	C4	19.6°	179.8°
C13	C12	C3	C2	161.0°	0.5°
H13	C13	C12	C3	0.1°	0.0°
C12	C3	C4	C2	179.4°	179.6°
C12	C3	C2	C1	179.6°	180.0°
C12	C3	C2	H2	0.4°	0.1°
C12	C3	C4	C5	179.5°	180.0°
C12	C3	C4	H4	0.5°	0.1°
C4	C3	C2	C1	0.3°	0.3°
C4	C3	C2	H2	179.7°	179.8°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.1°
C3	C4	C5	H5	179.9°	180.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C6	0.3°	0.0°
C3	C2	C1	H1	179.7°	179.9°
C2	C3	C4	C5	0.1°	0.3°
C2	C3	C4	H4	179.9°	179.7°
C2	C1	C6	H1	180.0°	180.0°
C2	C1	C6	C5	0.3°	0.2°
C2	C1	C6	O7	179.9°	180.0°
H2	C2	C1	C6	179.6°	179.9°
H2	C2	C1	H1	0.3°	0.0°
C1	C6	C5	C4	0.2°	0.2°
C1	C6	C5	O7	179.6°	179.8°
C1	C6	C5	H5	179.8°	179.7°
C1	C6	O7	C8	111.1°	180.0°
H1	C1	C6	C5	179.7°	179.8°
H1	C1	C6	O7	0.1°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	O7	179.8°	180.0°
H4	C4	C5	C6	179.9°	180.0°
H4	C4	C5	H5	0.1°	0.1°
C5	C6	O7	C8	69.3°	0.3°
H5	C5	C6	O7	0.2°	0.1°
C6	O7	C8	C9	146.6°	180.0°
C6	O7	C8	H81	26.6°	60.0°
C6	O7	C8	H82	93.0°	59.9°
O7	C8	C9	H81	120.0°	119.9°
O7	C8	C9	H82	120.4°	120.1°
O7	C8	H81	H82	120.3°	120.0°
O7	C8	C9	O11	54.2°	180.0°
O7	C8	C9	O10	125.3°	0.0°
C9	C8	H81	H82	120.4°	120.0°
C8	C9	O11	O10	179.5°	179.9°
C8	C9	O11	H11	179.5°	180.0°
H81	C8	C9	O11	174.2°	60.1°
H81	C8	C9	O10	5.3°	120.0°
H82	C8	C9	O11	66.1°	59.9°
H82	C8	C9	O10	114.3°	120.0°
O10	C9	O11	H11	0.0°	0.1°

Definition date:	2007-08-13
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2Z6J