T9R

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C12	sing	1.36Å	1.36Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C14	C9	doub	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.51Å	1.51Å
C8	N4	sing	1.47Å	1.45Å
N4	C7	sing	1.38Å	1.35Å
N1	C3	doub	1.30Å	1.31Å	Aromatic
N1	C4	sing	1.35Å	1.39Å	Aromatic
C3	N	sing	1.36Å	1.37Å	Aromatic
C7	C4	sing	1.41Å	1.42Å	Aromatic
C7	N3	doub	1.33Å	1.35Å	Aromatic
C4	C5	doub	1.40Å	1.39Å	Aromatic
N	C5	sing	1.37Å	1.37Å	Aromatic
N	C2	sing	1.47Å	1.46Å
O4	C16	sing	1.43Å	1.42Å
N3	C6	sing	1.32Å	1.34Å	Aromatic
C5	N2	sing	1.33Å	1.34Å	Aromatic
C16	C2	sing	1.54Å	1.52Å
C16	C	sing	1.54Å	1.53Å
C2	O1	sing	1.44Å	1.41Å
C6	N2	doub	1.32Å	1.34Å	Aromatic
C	C1	sing	1.55Å	1.53Å
C	O	sing	1.43Å	1.42Å
O1	C1	sing	1.44Å	1.44Å
C15	C1	sing	1.53Å	1.51Å
C15	O3	sing	1.43Å	1.42Å
C13	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C16	H5	sing	1.09Å	1.10Å
O2	H6	sing	0.97Å	0.95Å
O3	H7	sing	0.97Å	0.95Å
O	H8	sing	0.97Å	0.95Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
N4	H13	sing	0.97Å	1.00Å
C	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C2	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.08Å	1.08Å
C6	H18	sing	1.08Å	1.08Å
O4	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C12	C13	120.1°	120.1°
O2	C12	C11	120.3°	120.0°
C12	O2	H6	109.5°	114.0°
C13	C12	C11	119.6°	119.9°
C12	C13	C14	119.9°	120.0°
C12	C13	H1	120.1°	120.0°
C12	C11	C10	119.9°	119.9°
C12	C11	H12	120.1°	120.0°
C13	C14	C9	121.2°	120.0°
C14	C13	H1	120.0°	120.0°
C13	C14	H2	119.4°	120.0°
C11	C10	C9	121.2°	120.1°
C11	C10	H11	119.4°	119.9°
C10	C11	H12	120.1°	120.0°
C14	C9	C10	118.3°	120.1°
C14	C9	C8	120.8°	119.9°
C9	C14	H2	119.4°	120.0°
C10	C9	C8	120.9°	120.0°
C9	C10	H11	119.4°	120.0°
C9	C8	N4	113.7°	109.4°
C9	C8	H9	108.4°	109.4°
C9	C8	H10	108.4°	109.5°
C8	N4	C7	124.1°	120.0°
N4	C8	H9	108.4°	109.4°
N4	C8	H10	108.4°	109.4°
C8	N4	H13	105.7°	120.0°
N4	C7	C4	124.0°	120.8°
N4	C7	N3	117.6°	120.8°
C7	N4	H13	105.7°	120.0°
C3	N1	C4	103.8°	109.5°
N1	C3	N	114.1°	109.9°
N1	C3	H17	123.0°	125.0°
N1	C4	C7	133.1°	134.7°
N1	C4	C5	110.5°	107.1°
C3	N	C5	105.6°	107.5°
C3	N	C2	127.6°	126.3°
N	C3	H17	122.9°	125.0°
C4	C7	N3	118.2°	118.5°
C7	C4	C5	116.3°	118.2°
C7	N3	C6	118.5°	121.2°
C4	C5	N	106.0°	106.0°
C4	C5	N2	126.7°	119.1°
C5	N	C2	126.7°	126.3°
N	C5	N2	127.4°	134.9°
N	C2	C16	114.8°	110.3°
N	C2	O1	108.2°	110.4°
N	C2	H16	109.4°	110.4°
O4	C16	C2	109.7°	110.5°
O4	C16	C	111.2°	110.5°
O4	C16	H5	112.4°	110.6°
C16	O4	H19	109.5°	114.0°
N3	C6	N2	128.9°	122.5°
N3	C6	H18	115.6°	118.7°
C5	N2	C6	111.4°	120.6°
C2	C16	C	101.5°	104.1°
C16	C2	O1	105.7°	104.8°
C2	C16	H5	110.8°	110.5°
C16	C2	H16	108.5°	110.4°
C16	C	C1	103.5°	104.1°
C16	C	O	112.2°	110.5°
C	C16	H5	110.7°	110.5°
C16	C	H14	109.4°	110.5°
C2	O1	C1	109.3°	105.3°
O1	C2	H16	110.1°	110.5°
N2	C6	H18	115.6°	118.8°
C1	C	O	111.0°	110.5°
C	C1	O1	106.8°	104.8°
C	C1	C15	115.2°	110.4°
C1	C	H14	109.4°	110.5°
C	C1	H15	108.0°	110.5°
C	O	H8	109.5°	114.0°
O	C	H14	111.0°	110.6°
O1	C1	C15	109.5°	110.4°
O1	C1	H15	109.1°	110.4°
C1	C15	O3	111.0°	109.4°
C1	C15	H3	109.1°	109.5°
C1	C15	H4	109.1°	109.4°
C15	C1	H15	108.2°	110.3°
O3	C15	H3	109.1°	109.5°
O3	C15	H4	109.1°	109.5°
C15	O3	H7	109.5°	113.9°
H3	C15	H4	109.4°	109.6°
H9	C8	H10	109.4°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C12	C13	C11	179.6°	179.8°
O2	C12	C13	C14	179.4°	179.8°
O2	C12	C11	C10	179.4°	179.7°
O2	C12	C13	H1	0.6°	0.2°
O2	C12	C11	H12	0.6°	0.2°
C12	C13	C14	H1	180.0°	180.0°
C13	C12	C11	C10	0.3°	0.1°
C12	C13	C14	C9	0.1°	0.0°
C12	C13	C14	H2	179.9°	180.0°
C13	C12	O2	H6	180.0°	90.0°
C13	C12	C11	H12	179.8°	180.0°
C11	C12	C13	C14	0.3°	0.0°
C12	C11	C10	H12	180.0°	179.9°
C12	C11	C10	C9	0.1°	0.1°
C11	C12	C13	H1	179.7°	180.0°
C11	C12	O2	H6	0.4°	89.8°
C12	C11	C10	H11	179.9°	180.0°
C13	C14	C9	H2	180.0°	180.0°
C13	C14	C9	C10	0.1°	0.0°
C13	C14	C9	C8	179.6°	180.0°
C11	C10	C9	C14	0.1°	0.0°
C11	C10	C9	H11	180.0°	180.0°
C11	C10	C9	C8	179.6°	180.0°
C14	C9	C10	C8	179.7°	180.0°
C14	C9	C8	N4	174.9°	90.0°
C9	C14	C13	H1	179.9°	180.0°
C14	C9	C8	H9	64.4°	150.0°
C14	C9	C8	H10	54.3°	29.9°
C14	C9	C10	H11	179.9°	180.0°
C10	C9	C8	N4	5.4°	90.0°
C10	C9	C14	H2	179.9°	180.0°
C10	C9	C8	H9	115.3°	29.9°
C10	C9	C8	H10	126.0°	150.0°
C9	C10	C11	H12	179.9°	180.0°
C9	C8	N4	H9	120.6°	119.9°
C9	C8	N4	H10	120.6°	120.0°
C9	C8	N4	C7	95.3°	180.0°
C8	C9	C14	H2	0.4°	0.0°
C9	C8	H9	H10	118.0°	120.1°
C8	C9	C10	H11	0.4°	0.0°
C9	C8	N4	H13	142.7°	0.1°
C8	N4	C7	H13	122.0°	180.0°
C8	N4	C7	C4	2.5°	180.0°
C8	N4	C7	N3	172.5°	0.3°
N4	C8	H9	H10	118.1°	120.0°
N4	C7	C4	N1	7.2°	0.3°
N4	C7	C4	N3	175.0°	179.8°
N4	C7	C4	C5	173.0°	179.8°
N4	C7	N3	C6	173.9°	179.7°
C7	N4	C8	H9	25.4°	60.0°
C7	N4	C8	H10	144.1°	60.0°
N1	C3	N	H17	180.0°	179.9°
C3	N1	C4	C7	179.7°	179.9°
C3	N1	C4	C5	0.6°	0.0°
N1	C3	N	C5	1.1°	0.0°
N1	C3	N	C2	174.9°	179.9°
C4	N1	C3	N	0.3°	0.0°
N1	C4	C7	C5	179.7°	180.0°
N1	C4	C7	N3	177.8°	180.0°
N1	C4	C5	N	1.2°	0.0°
N1	C4	C5	N2	178.4°	180.0°
C4	N1	C3	H17	179.7°	180.0°
C3	N	C5	C4	1.3°	0.0°
C3	N	C5	C2	176.0°	180.0°
C3	N	C5	N2	178.3°	180.0°
C3	N	C2	C16	39.3°	95.0°
C3	N	C2	O1	78.5°	20.4°
C3	N	C2	H16	161.6°	142.8°
C7	C4	C5	N	179.0°	180.0°
C4	C7	N3	C6	1.3°	0.0°
C7	C4	C5	N2	1.4°	0.1°
C4	C7	N4	H13	124.5°	0.0°
N3	C7	C4	C5	1.9°	0.0°
C7	N3	C6	N2	0.0°	0.0°
N3	C7	N4	H13	50.5°	179.8°
C7	N3	C6	H18	180.0°	180.0°
C4	C5	N	N2	179.6°	179.9°
C4	C5	N	C2	174.6°	180.0°
C4	C5	N2	C6	0.1°	0.1°
C5	N	C2	C16	145.6°	85.0°
C5	N	C2	O1	96.6°	159.6°
N	C5	N2	C6	179.7°	180.0°
C5	N	C2	H16	23.3°	37.2°
C5	N	C3	H17	178.9°	180.0°
N	C2	C16	O4	86.5°	98.6°
C2	N	C5	N2	5.7°	0.0°
N	C2	C16	O1	119.2°	118.8°
N	C2	C16	H16	122.8°	122.2°
N	C2	C16	C	155.8°	142.8°
N	C2	O1	H16	119.6°	122.3°
N	C2	O1	C1	152.0°	159.4°
N	C2	C16	H5	38.3°	24.2°
C2	N	C3	H17	5.2°	0.0°
O4	C16	C2	C	117.7°	118.6°
O4	C16	C2	H5	124.7°	122.7°
O4	C16	C	H5	125.7°	122.7°
O4	C16	C2	O1	154.4°	142.6°
O4	C16	C	C1	147.2°	118.6°
O4	C16	C	O	27.4°	0.0°
O4	C16	C	H14	96.3°	122.7°
O4	C16	C2	H16	36.3°	23.7°
N3	C6	N2	C5	0.6°	0.1°
N3	C6	N2	H18	180.0°	180.0°
C5	N2	C6	H18	179.3°	179.9°
C2	C16	C	H5	117.7°	118.7°
C16	C2	O1	H16	117.0°	118.9°
C2	C16	C	C1	30.5°	0.0°
C2	C16	C	O	89.2°	118.6°
C16	C2	O1	C1	28.6°	40.6°
C2	C16	C	H14	147.1°	118.7°
C2	C16	O4	H19	180.0°	180.0°
C	C16	C2	O1	36.7°	24.0°
C16	C	C1	O	120.6°	118.7°
C16	C	C1	H14	116.6°	118.7°
C16	C	O	H14	122.8°	122.7°
C16	C	C1	O1	15.1°	24.0°
C16	C	C1	C15	106.7°	142.8°
C16	C	O	H8	180.0°	180.0°
C16	C	C1	H15	132.3°	94.9°
C	C16	C2	H16	81.4°	94.9°
C	C16	O4	H19	68.6°	65.3°
C2	O1	C1	C	8.2°	40.5°
C2	O1	C1	C15	133.5°	159.3°
O1	C2	C16	H5	80.9°	94.6°
C2	O1	C1	H15	108.2°	78.4°
C1	C	O	H14	121.9°	122.6°
C	C1	O1	C15	125.3°	118.8°
C	C1	O1	H15	116.4°	119.0°
C	C1	C15	H15	120.9°	122.4°
C	C1	C15	O3	71.8°	178.2°
C	C1	C15	H3	48.5°	61.8°
C	C1	C15	H4	168.0°	58.2°
C1	C	C16	H5	87.1°	118.6°
C1	C	O	H8	64.7°	65.3°
O	C	C1	O1	105.5°	142.7°
O	C	C1	C15	132.7°	98.6°
O	C	C16	H5	153.1°	122.7°
O	C	C1	H15	11.7°	23.7°
O1	C1	C15	H15	118.8°	122.3°
O1	C1	C15	O3	167.9°	66.5°
O1	C1	C15	H3	71.8°	53.5°
O1	C1	C15	H4	47.7°	173.6°
O1	C1	C	H14	131.6°	94.7°
C1	O1	C2	H16	88.4°	78.3°
C1	C15	O3	H3	120.2°	120.0°
C1	C15	O3	H4	120.3°	119.9°
C1	C15	H3	H4	119.3°	120.0°
C1	C15	O3	H7	180.0°	180.0°
C15	C1	C	H14	9.8°	24.1°
O3	C15	H3	H4	119.3°	120.0°
O3	C15	C1	H15	49.1°	55.8°
H1	C13	C14	H2	0.1°	0.0°
H3	C15	O3	H7	59.8°	60.1°
H3	C15	C1	H15	169.4°	175.8°
H4	C15	O3	H7	59.7°	60.0°
H4	C15	C1	H15	71.1°	64.1°
H5	C16	C	H14	29.4°	0.0°
H5	C16	C2	H16	161.1°	146.4°
H5	C16	O4	H19	56.2°	57.3°
H8	O	C	H14	57.2°	57.3°
H9	C8	N4	H13	96.6°	120.0°
H10	C8	N4	H13	22.1°	120.0°
H11	C10	C11	H12	0.1°	0.1°
H14	C	C1	H15	111.2°	146.4°

Release date:	2023-01-11
Definition date:	2022-07-20
Last modified:	2023-01-06
Release status:	REL
Processing site:	RCSB
Derived from:	8CXV