T89

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C	O	sing	1.43Å	1.42Å
C1	C5	sing	1.53Å	1.52Å
C1	C2	sing	1.53Å	1.52Å
C5	C4	sing	1.53Å	1.52Å
C4	N	sing	1.47Å	1.47Å
C3	C2	sing	1.53Å	1.52Å
C3	N	sing	1.47Å	1.47Å
N	C6	sing	1.35Å	1.35Å
C6	O1	doub	1.22Å	1.22Å
C6	C7	sing	1.48Å	1.50Å
C7	C8	doub	1.40Å	1.39Å	Aromatic
C7	C12	sing	1.40Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
O	H9	sing	0.97Å	0.95Å
C1	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	O	111.6°	109.4°
C	C1	C5	113.3°	109.5°
C	C1	C2	110.9°	109.5°
C1	C	H7	109.0°	109.5°
C1	C	H8	108.9°	109.5°
C	C1	H10	107.9°	109.5°
O	C	H7	108.9°	109.5°
O	C	H8	108.9°	109.5°
C	O	H9	109.5°	113.9°
C5	C1	C2	108.9°	109.5°
C1	C5	C4	110.8°	109.4°
C1	C5	H3	109.1°	109.5°
C1	C5	H4	109.1°	109.5°
C5	C1	H10	107.8°	109.4°
C1	C2	C3	110.5°	109.3°
C2	C1	H10	107.8°	109.4°
C1	C2	H13	109.2°	109.5°
C1	C2	H14	109.2°	109.5°
C5	C4	N	111.2°	108.7°
C5	C4	H1	109.0°	109.6°
C5	C4	H2	109.0°	109.7°
C4	C5	H3	109.2°	109.5°
C4	C5	H4	109.1°	109.5°
C4	N	C3	112.2°	118.7°
C4	N	C6	122.3°	120.6°
N	C4	H1	109.0°	109.6°
N	C4	H2	109.0°	109.6°
C2	C3	N	111.2°	108.8°
C3	C2	H13	109.2°	109.5°
C3	C2	H14	109.2°	109.5°
C2	C3	H15	109.0°	109.6°
C2	C3	H16	109.0°	109.5°
C3	N	C6	125.4°	120.6°
N	C3	H15	109.0°	109.6°
N	C3	H16	109.0°	109.6°
N	C6	O1	121.8°	120.0°
N	C6	C7	118.9°	120.0°
O1	C6	C7	119.2°	120.0°
C6	C7	C8	120.1°	120.1°
C6	C7	C12	121.1°	120.2°
C8	C7	C12	118.7°	119.7°
C7	C8	C9	120.4°	119.9°
C7	C8	H5	119.8°	120.1°
C7	C12	C11	120.3°	119.8°
C7	C12	H12	119.8°	120.1°
C8	C9	C10	120.2°	120.1°
C9	C8	H5	119.8°	120.0°
C8	C9	H17	119.9°	120.0°
C12	C11	C10	120.4°	120.1°
C12	C11	H11	119.8°	119.9°
C11	C12	H12	119.8°	120.1°
C9	C10	C11	119.9°	120.3°
C9	C10	H6	120.1°	119.8°
C10	C9	H17	119.9°	119.9°
C11	C10	H6	120.1°	119.9°
C10	C11	H11	119.8°	120.0°
H1	C4	H2	109.5°	109.6°
H3	C5	H4	109.5°	109.5°
H7	C	H8	109.5°	109.5°
H13	C2	H14	109.5°	109.5°
H15	C3	H16	109.5°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	O	H7	120.3°	120.0°
C1	C	O	H8	120.3°	120.0°
C	C1	C5	C2	124.0°	120.0°
C	C1	C5	H10	119.3°	120.0°
C	C1	C2	H10	117.9°	120.0°
C	C1	C5	C4	179.6°	178.6°
C	C1	C2	C3	178.2°	178.6°
C	C1	C5	H3	60.2°	58.7°
C	C1	C5	H4	59.4°	61.4°
C1	C	H7	H8	119.0°	120.0°
C1	C	O	H9	180.0°	179.9°
C	C1	C2	H13	58.0°	58.7°
C	C1	C2	H14	61.7°	61.4°
O	C	C1	C5	18.4°	175.0°
O	C	C1	C2	104.5°	65.0°
O	C	H7	H8	119.0°	120.0°
O	C	C1	H10	137.6°	55.0°
C5	C1	C2	H10	116.7°	119.9°
C1	C5	C4	H3	120.2°	119.9°
C1	C5	C4	H4	120.2°	120.0°
C1	C5	C4	N	56.5°	54.7°
C5	C1	C2	C3	56.5°	61.3°
C1	C5	C4	H1	176.8°	174.4°
C1	C5	C4	H2	63.8°	65.2°
C1	C5	H3	H4	119.4°	120.1°
C5	C1	C	H7	138.7°	65.0°
C5	C1	C	H8	101.9°	55.0°
C5	C1	C2	H13	176.6°	178.7°
C5	C1	C2	H14	63.7°	58.7°
C2	C1	C5	C4	56.4°	61.4°
C1	C2	C3	H13	120.2°	119.9°
C1	C2	C3	H14	120.1°	120.0°
C1	C2	C3	N	56.8°	54.6°
C2	C1	C5	H3	63.8°	178.7°
C2	C1	C5	H4	176.6°	58.7°
C2	C1	C	H7	15.8°	55.0°
C2	C1	C	H8	135.2°	175.1°
C1	C2	H13	H14	119.5°	120.0°
C1	C2	C3	H15	63.5°	174.5°
C1	C2	C3	H16	177.0°	65.2°
C5	C4	N	H1	120.3°	119.8°
C5	C4	N	H2	120.3°	119.9°
C5	C4	N	C3	56.3°	53.6°
C5	C4	N	C6	125.1°	126.4°
C5	C4	H1	H2	119.2°	120.5°
C4	C5	H3	H4	119.4°	120.1°
C4	C5	C1	H10	60.3°	58.6°
C4	N	C3	C2	56.5°	53.6°
C4	N	C3	C6	178.5°	180.0°
C4	N	C6	O1	4.5°	3.8°
C4	N	C6	C7	178.3°	176.3°
N	C4	H1	H2	119.2°	120.3°
N	C4	C5	H3	63.7°	174.6°
N	C4	C5	H4	176.7°	65.4°
C4	N	C3	H15	63.7°	173.4°
C4	N	C3	H16	176.8°	66.1°
C2	C3	N	H15	120.2°	119.8°
C2	C3	N	H16	120.3°	119.8°
C2	C3	N	C6	125.0°	126.4°
C3	C2	C1	H10	60.3°	58.6°
C3	C2	H13	H14	119.5°	120.1°
C2	C3	H15	H16	119.2°	120.3°
C3	N	C6	O1	173.9°	176.2°
C3	N	C6	C7	3.3°	3.8°
C3	N	C4	H1	176.6°	173.4°
C3	N	C4	H2	64.0°	66.3°
N	C3	C2	H13	177.0°	174.6°
N	C3	C2	H14	63.4°	65.3°
N	C3	H15	H16	119.2°	120.4°
N	C6	O1	C7	177.2°	180.0°
N	C6	C7	C8	123.7°	129.5°
N	C6	C7	C12	58.2°	50.8°
C6	N	C4	H1	4.8°	6.7°
C6	N	C4	H2	114.6°	113.7°
C6	N	C3	H15	114.8°	6.6°
C6	N	C3	H16	4.7°	113.8°
O1	C6	C7	C8	53.6°	50.5°
O1	C6	C7	C12	124.5°	129.1°
C6	C7	C8	C12	178.2°	179.7°
C6	C7	C8	C9	177.5°	180.0°
C6	C7	C12	C11	177.6°	180.0°
C6	C7	C8	H5	2.5°	0.1°
C6	C7	C12	H12	2.4°	0.0°
C7	C8	C9	H5	180.0°	179.9°
C8	C7	C12	C11	0.6°	0.3°
C7	C8	C9	C10	0.0°	0.0°
C8	C7	C12	H12	179.4°	179.7°
C7	C8	C9	H17	180.0°	180.0°
C12	C7	C8	C9	0.7°	0.3°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.2°	0.0°
C12	C7	C8	H5	179.3°	179.8°
C7	C12	C11	H11	179.8°	180.0°
C8	C9	C10	H17	180.0°	180.0°
C8	C9	C10	C11	0.8°	0.3°
C8	C9	C10	H6	179.3°	180.0°
C12	C11	C10	C9	0.9°	0.3°
C12	C11	C10	H11	180.0°	179.9°
C12	C11	C10	H6	179.2°	180.0°
C9	C10	C11	H6	180.0°	179.7°
C10	C9	C8	H5	180.0°	179.9°
C9	C10	C11	H11	179.1°	179.7°
C10	C11	C12	H12	179.8°	180.0°
C11	C10	C9	H17	179.2°	179.7°
H1	C4	C5	H3	56.6°	65.7°
H1	C4	C5	H4	63.0°	54.4°
H2	C4	C5	H3	176.0°	54.8°
H2	C4	C5	H4	56.4°	174.8°
H3	C5	C1	H10	179.5°	61.4°
H4	C5	C1	H10	59.9°	178.6°
H5	C8	C9	H17	0.0°	0.1°
H6	C10	C11	H11	0.8°	0.1°
H6	C10	C9	H17	0.7°	0.0°
H7	C	O	H9	59.7°	60.1°
H7	C	C1	H10	102.1°	175.0°
H8	C	O	H9	59.7°	60.0°
H8	C	C1	H10	17.3°	64.9°
H10	C1	C2	H13	59.9°	61.4°
H10	C1	C2	H14	179.6°	178.6°
H11	C11	C12	H12	0.2°	0.0°
H13	C2	C3	H15	56.7°	65.6°
H13	C2	C3	H16	62.8°	54.8°
H14	C2	C3	H15	176.4°	54.5°
H14	C2	C3	H16	56.9°	174.9°

Release date:	2023-11-29
Definition date:	2023-08-28
Last modified:	2023-11-24
Release status:	REL
Processing site:	RCSB
Derived from:	7GQK