95U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.41Å	Aromatic
C12	C11	doub	1.39Å	1.39Å	Aromatic
N8	C7	doub	1.31Å	1.35Å	Aromatic
N8	N9	sing	1.40Å	1.41Å	Aromatic
C15	N17	sing	1.40Å	1.38Å
C15	C16	doub	1.39Å	1.42Å	Aromatic
C11	C16	sing	1.39Å	1.41Å	Aromatic
C11	C7	sing	1.48Å	1.49Å
N17	C18	sing	1.35Å	1.35Å
C7	C6	sing	1.47Å	1.42Å	Aromatic
C19	C18	sing	1.47Å	1.49Å
C19	C20	doub	1.33Å	1.32Å
N9	C5	sing	1.37Å	1.32Å	Aromatic
C18	O21	doub	1.22Å	1.23Å
C5	C6	doub	1.41Å	1.49Å	Aromatic
C5	C4	sing	1.39Å	1.38Å	Aromatic
C6	C1	sing	1.40Å	1.41Å	Aromatic
C4	C3	doub	1.37Å	1.38Å	Aromatic
C1	C2	doub	1.37Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.41Å	Aromatic
C3	C10	sing	1.51Å	1.50Å
C19	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
N17	H4	sing	0.97Å	1.00Å
C16	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.08Å	1.08Å
C1	H15	sing	1.08Å	1.08Å
N9	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	120.2°	120.2°
C13	C14	C15	121.8°	120.2°
C14	C13	H7	119.9°	119.9°
C13	C14	H8	119.1°	119.9°
C13	C12	C11	119.5°	120.0°
C13	C12	H6	120.3°	120.0°
C12	C13	H7	119.9°	119.9°
C14	C15	N17	115.8°	120.0°
C14	C15	C16	117.5°	120.0°
C15	C14	H8	119.1°	119.9°
C12	C11	C16	120.9°	119.8°
C12	C11	C7	116.3°	120.1°
C11	C12	H6	120.2°	120.0°
C7	N8	N9	109.1°	109.9°
N8	C7	C11	123.7°	126.2°
N8	C7	C6	106.8°	107.5°
N8	N9	C5	112.2°	109.3°
N8	N9	H16	123.9°	125.3°
N17	C15	C16	126.6°	119.9°
C15	N17	C18	128.3°	120.1°
C15	N17	H4	115.8°	119.9°
C15	C16	C11	120.0°	119.7°
C15	C16	H5	120.0°	120.1°
C16	C11	C7	122.8°	120.1°
C11	C16	H5	120.0°	120.1°
C11	C7	C6	129.3°	126.3°
N17	C18	C19	117.1°	120.0°
N17	C18	O21	124.1°	120.0°
C18	N17	H4	115.9°	120.0°
C7	C6	C5	107.5°	106.3°
C7	C6	C1	134.0°	133.9°
C18	C19	C20	121.7°	120.0°
C19	C18	O21	118.8°	120.0°
C18	C19	H1	119.1°	120.0°
C20	C19	H1	119.2°	120.0°
C19	C20	H2	120.0°	120.0°
C19	C20	H3	120.0°	120.0°
N9	C5	C6	104.4°	106.9°
N9	C5	C4	134.2°	133.7°
C5	N9	H16	123.9°	125.3°
C6	C5	C4	121.4°	119.4°
C5	C6	C1	118.5°	119.7°
C5	C4	C3	118.0°	119.9°
C5	C4	H10	121.0°	120.1°
C6	C1	C2	118.3°	119.7°
C6	C1	H15	120.8°	120.1°
C4	C3	C2	122.5°	120.8°
C4	C3	C10	116.6°	119.6°
C3	C4	H10	121.0°	120.0°
C1	C2	C3	121.3°	120.6°
C1	C2	H14	119.4°	119.7°
C2	C1	H15	120.9°	120.2°
C2	C3	C10	120.9°	119.6°
C3	C2	H14	119.4°	119.7°
C3	C10	H11	109.5°	109.5°
C3	C10	H12	109.4°	109.5°
C3	C10	H13	109.4°	109.5°
H2	C20	H3	120.0°	120.0°
H11	C10	H12	109.5°	109.4°
H11	C10	H13	109.5°	109.5°
H12	C10	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H7	180.0°	179.4°
C13	C14	C15	H8	180.0°	179.6°
C14	C13	C12	C11	0.7°	0.3°
C13	C14	C15	N17	177.7°	179.7°
C13	C14	C15	C16	0.4°	0.5°
C14	C13	C12	H6	179.3°	179.7°
C12	C13	C14	C15	0.1°	0.5°
C13	C12	C11	H6	180.0°	180.0°
C13	C12	C11	C16	0.7°	0.0°
C13	C12	C11	C7	177.7°	180.0°
C12	C13	C14	H8	179.9°	179.9°
C14	C15	N17	C16	177.0°	179.9°
C14	C15	C16	C11	0.4°	0.2°
C14	C15	N17	C18	166.6°	145.1°
C14	C15	N17	H4	13.3°	35.0°
C14	C15	C16	H5	179.6°	179.8°
C15	C14	C13	H7	179.9°	179.9°
C12	C11	C7	N8	29.6°	145.3°
C12	C11	C16	C15	0.1°	0.1°
C12	C11	C16	C7	176.8°	180.0°
C12	C11	C7	C6	144.5°	35.0°
C12	C11	C16	H5	179.9°	180.0°
C11	C12	C13	H7	179.3°	179.7°
N8	C7	C11	C16	153.4°	34.7°
N8	C7	C11	C6	174.1°	179.8°
C7	N8	N9	C5	0.9°	0.0°
N8	C7	C6	C5	3.0°	0.3°
N8	C7	C6	C1	179.0°	179.8°
C7	N8	N9	H16	179.1°	179.9°
N9	N8	C7	C11	177.7°	180.0°
N9	N8	C7	C6	2.4°	0.2°
N8	N9	C5	H16	180.0°	179.9°
N8	N9	C5	C6	1.0°	0.2°
N8	N9	C5	C4	179.8°	180.0°
N17	C15	C16	C11	177.3°	180.0°
C15	N17	C18	H4	180.0°	179.9°
C15	N17	C18	C19	171.1°	175.1°
C15	N17	C18	O21	5.3°	4.6°
N17	C15	C16	H5	2.6°	0.1°
N17	C15	C14	H8	2.3°	0.1°
C15	C16	C11	H5	180.0°	179.9°
C15	C16	C11	C7	177.0°	180.0°
C16	C15	N17	C18	10.4°	35.0°
C16	C15	N17	H4	169.6°	144.9°
C16	C15	C14	H8	179.6°	180.0°
C16	C11	C7	C6	32.4°	145.1°
C16	C11	C12	H6	179.3°	180.0°
C11	C7	C6	C5	177.9°	179.9°
C11	C7	C6	C1	4.1°	0.0°
C7	C11	C16	H5	3.1°	0.0°
C7	C11	C12	H6	2.3°	0.0°
N17	C18	C19	O21	176.6°	179.7°
N17	C18	C19	C20	171.2°	179.7°
N17	C18	C19	H1	8.8°	0.3°
C7	C6	C5	N9	2.5°	0.3°
C7	C6	C5	C1	178.4°	179.9°
C7	C6	C5	C4	178.5°	179.8°
C7	C6	C1	C2	177.9°	179.2°
C7	C6	C1	H15	2.1°	0.0°
C18	C19	C20	H1	180.0°	179.9°
C18	C19	C20	H2	180.0°	0.0°
C18	C19	C20	H3	0.0°	180.0°
C19	C18	N17	H4	8.9°	4.9°
C20	C19	C18	O21	5.4°	0.0°
C19	C20	H2	H3	180.0°	180.0°
N9	C5	C6	C4	179.0°	179.9°
N9	C5	C6	C1	179.2°	179.8°
N9	C5	C4	C3	178.9°	179.9°
N9	C5	C4	H10	1.1°	0.1°
O21	C18	C19	H1	174.6°	179.9°
O21	C18	N17	H4	174.7°	175.3°
C6	C5	C4	C3	0.2°	0.2°
C5	C6	C1	C2	0.1°	0.6°
C6	C5	C4	H10	179.8°	179.8°
C5	C6	C1	H15	179.9°	179.9°
C6	C5	N9	H16	179.0°	179.7°
C4	C5	C6	C1	0.2°	0.1°
C5	C4	C3	H10	180.0°	180.0°
C5	C4	C3	C2	0.2°	0.0°
C5	C4	C3	C10	179.1°	180.0°
C4	C5	N9	H16	0.2°	0.1°
C6	C1	C2	H15	180.0°	179.3°
C6	C1	C2	C3	0.0°	0.9°
C6	C1	C2	H14	180.0°	179.6°
C4	C3	C2	C1	0.0°	0.5°
C4	C3	C2	C10	178.9°	179.9°
C4	C3	C10	H11	89.5°	90.0°
C4	C3	C10	H12	150.5°	150.0°
C4	C3	C10	H13	30.5°	30.1°
C4	C3	C2	H14	179.9°	180.0°
C1	C2	C3	H14	180.0°	179.5°
C1	C2	C3	C10	179.0°	179.4°
C2	C3	C4	H10	179.8°	180.0°
C2	C3	C10	H11	89.5°	89.9°
C2	C3	C10	H12	30.5°	30.1°
C2	C3	C10	H13	150.5°	150.0°
C3	C2	C1	H15	180.0°	179.9°
C10	C3	C4	H10	0.9°	0.1°
C3	C10	H11	H12	120.0°	120.0°
C3	C10	H11	H13	120.0°	120.0°
C3	C10	H12	H13	120.0°	120.0°
C10	C3	C2	H14	1.0°	0.1°
H1	C19	C20	H2	0.0°	179.9°
H1	C19	C20	H3	180.0°	0.1°
H6	C12	C13	H7	0.7°	0.3°
H7	C13	C14	H8	0.1°	0.5°
H11	C10	H12	H13	120.0°	120.0°
H14	C2	C1	H15	0.0°	0.4°

Release date:	2019-01-02
Definition date:	2017-12-28
Last modified:	2018-12-28
Release status:	REL
Processing site:	RCSB
Derived from:	5Z1E