S8D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.54Å
C1	N	sing	1.47Å	1.47Å
C5	C6	sing	1.53Å	1.52Å
C5	O1	sing	1.43Å	1.40Å
C5	C4	sing	1.53Å	1.57Å
C7	O1	sing	1.43Å	1.40Å
C7	C8	sing	1.53Å	1.55Å
N1	C4	sing	1.47Å	1.52Å
N1	C8	sing	1.47Å	1.50Å
N1	C3	sing	1.47Å	1.53Å
N	C2	sing	1.35Å	1.38Å
C9	C8	sing	1.53Å	1.53Å
C3	C2	sing	1.51Å	1.55Å
C2	O	doub	1.21Å	1.21Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
N	H11	sing	0.97Å	1.00Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C1	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.09Å	1.10Å
C9	H19	sing	1.09Å	1.10Å
C9	H20	sing	1.09Å	1.10Å
C9	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	111.7°	109.5°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.5°	109.4°
C1	C	H14	109.5°	109.5°
C	C1	H15	108.9°	109.5°
C	C1	H16	108.9°	109.5°
C1	N	C2	123.1°	120.0°
C1	N	H11	118.5°	120.0°
N	C1	H15	108.9°	109.5°
N	C1	H16	108.9°	109.5°
C6	C5	O1	111.4°	109.5°
C6	C5	C4	112.5°	109.6°
C6	C5	H4	107.2°	109.5°
C5	C6	H5	109.5°	109.5°
C5	C6	H6	109.4°	109.5°
C5	C6	H7	109.5°	109.5°
O1	C5	C4	110.0°	109.3°
C5	O1	C7	114.4°	113.7°
O1	C5	H4	108.7°	109.5°
C5	C4	N1	108.4°	109.3°
C5	C4	H2	109.7°	109.5°
C5	C4	H3	109.7°	109.5°
C4	C5	H4	106.7°	109.5°
O1	C7	C8	110.7°	109.3°
O1	C7	H8	109.1°	109.5°
O1	C7	H9	109.2°	109.5°
C7	C8	N1	108.8°	109.2°
C7	C8	C9	108.5°	109.5°
C8	C7	H8	109.2°	109.5°
C8	C7	H9	109.2°	109.5°
C7	C8	H10	108.0°	109.5°
C4	N1	C8	111.6°	110.7°
C4	N1	C3	117.6°	111.0°
N1	C4	H2	109.7°	109.5°
N1	C4	H3	109.7°	109.5°
C8	N1	C3	110.2°	111.0°
N1	C8	C9	114.6°	109.5°
N1	C8	H10	108.7°	109.5°
N1	C3	C2	110.7°	109.5°
N1	C3	H17	109.2°	109.4°
N1	C3	H18	109.2°	109.5°
N	C2	C3	119.5°	120.0°
N	C2	O	119.7°	120.0°
C2	N	H11	118.5°	120.0°
C9	C8	H10	108.2°	109.6°
C8	C9	H19	109.5°	109.5°
C8	C9	H20	109.5°	109.4°
C8	C9	H21	109.5°	109.5°
C3	C2	O	120.8°	120.0°
C2	C3	H17	109.2°	109.5°
C2	C3	H18	109.2°	109.5°
H2	C4	H3	109.5°	109.5°
H5	C6	H6	109.4°	109.5°
H5	C6	H7	109.5°	109.4°
H6	C6	H7	109.5°	109.5°
H8	C7	H9	109.4°	109.6°
H12	C	H13	109.5°	109.5°
H12	C	H14	109.5°	109.5°
H13	C	H14	109.4°	109.5°
H15	C1	H16	109.4°	109.4°
H17	C3	H18	109.4°	109.5°
H19	C9	H20	109.4°	109.5°
H19	C9	H21	109.5°	109.5°
H20	C9	H21	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	H15	120.4°	120.0°
C	C1	N	H16	120.3°	120.0°
C	C1	N	C2	172.3°	180.0°
C	C1	N	H11	7.7°	0.1°
C1	C	H12	H13	120.0°	120.0°
C1	C	H12	H14	120.0°	120.0°
C1	C	H13	H14	120.0°	120.0°
C	C1	H15	H16	119.0°	120.0°
C1	N	C2	H11	180.0°	179.9°
C1	N	C2	C3	0.6°	180.0°
C1	N	C2	O	178.4°	0.0°
N	C1	C	H12	180.0°	180.0°
N	C1	C	H13	60.0°	60.0°
N	C1	C	H14	60.0°	60.0°
N	C1	H15	H16	119.0°	120.0°
C6	C5	O1	C4	125.5°	120.0°
C6	C5	O1	H4	118.0°	120.0°
C6	C5	C4	H4	117.3°	120.1°
C6	C5	O1	C7	174.2°	178.6°
C6	C5	C4	N1	179.7°	176.8°
C6	C5	C4	H2	59.9°	63.2°
C6	C5	C4	H3	60.4°	56.8°
C5	C6	H5	H6	120.0°	120.0°
C5	C6	H5	H7	120.0°	120.0°
C5	C6	H6	H7	120.0°	120.0°
O1	C5	C4	H4	117.8°	119.9°
C5	O1	C7	C8	61.2°	58.7°
O1	C5	C4	N1	54.8°	56.8°
O1	C5	C4	H2	65.0°	176.8°
O1	C5	C4	H3	174.7°	63.2°
O1	C5	C6	H5	180.0°	59.9°
O1	C5	C6	H6	60.0°	180.0°
O1	C5	C6	H7	60.0°	60.1°
C5	O1	C7	H8	59.0°	178.5°
C5	O1	C7	H9	178.6°	61.3°
C4	C5	O1	C7	60.3°	58.6°
C5	C4	N1	H2	119.8°	119.9°
C5	C4	N1	H3	119.9°	120.0°
C5	C4	N1	C8	54.3°	58.6°
C5	C4	N1	C3	176.9°	177.6°
C5	C4	H2	H3	120.5°	120.1°
C4	C5	C6	H5	55.9°	179.7°
C4	C5	C6	H6	64.1°	60.2°
C4	C5	C6	H7	175.9°	59.8°
O1	C7	C8	H8	120.2°	119.9°
O1	C7	C8	H9	120.2°	119.9°
O1	C7	C8	N1	56.2°	56.9°
O1	C7	C8	C9	178.6°	176.7°
C7	O1	C5	H4	56.2°	61.3°
O1	C7	H8	H9	119.4°	120.1°
O1	C7	C8	H10	61.5°	63.0°
C7	C8	N1	C4	54.9°	58.6°
C7	C8	N1	C9	121.6°	119.9°
C7	C8	N1	H10	117.4°	119.9°
C7	C8	N1	C3	172.5°	177.6°
C7	C8	C9	H10	116.9°	120.2°
C8	C7	H8	H9	119.4°	120.1°
C7	C8	C9	H19	180.0°	59.7°
C7	C8	C9	H20	60.0°	60.2°
C7	C8	C9	H21	60.0°	179.8°
C4	N1	C8	C3	132.6°	123.7°
C4	N1	C8	C9	176.4°	178.5°
C4	N1	C3	C2	16.0°	66.1°
N1	C4	H2	H3	120.5°	120.1°
N1	C4	C5	H4	63.0°	63.1°
C4	N1	C8	H10	62.5°	61.3°
C4	N1	C3	H17	136.2°	173.9°
C4	N1	C3	H18	104.2°	54.0°
N1	C8	C9	H10	121.3°	120.1°
C8	N1	C3	C2	145.5°	170.3°
C8	N1	C4	H2	65.5°	178.6°
C8	N1	C4	H3	174.2°	61.4°
N1	C8	C7	H8	63.9°	176.8°
N1	C8	C7	H9	176.5°	63.1°
C8	N1	C3	H17	94.3°	50.4°
C8	N1	C3	H18	25.3°	69.6°
N1	C8	C9	H19	58.3°	60.0°
N1	C8	C9	H20	61.7°	180.0°
N1	C8	C9	H21	178.3°	60.0°
N1	C3	C2	N	81.7°	180.0°
C3	N1	C8	C9	50.9°	57.7°
N1	C3	C2	H17	120.2°	119.9°
N1	C3	C2	H18	120.2°	120.1°
N1	C3	C2	O	97.3°	0.0°
C3	N1	C4	H2	63.3°	57.7°
C3	N1	C4	H3	57.0°	62.4°
C3	N1	C8	H10	70.1°	62.4°
N1	C3	H17	H18	119.4°	120.0°
N	C2	C3	O	179.0°	180.0°
C2	N	C1	H15	51.9°	60.0°
C2	N	C1	H16	67.4°	60.0°
N	C2	C3	H17	38.5°	60.0°
N	C2	C3	H18	158.2°	60.0°
C9	C8	C7	H8	61.3°	63.3°
C9	C8	C7	H9	58.3°	56.8°
C8	C9	H19	H20	120.0°	119.9°
C8	C9	H19	H21	120.0°	120.0°
C8	C9	H20	H21	120.0°	120.0°
C3	C2	N	H11	179.4°	0.1°
C2	C3	H17	H18	119.5°	120.0°
O	C2	N	H11	1.6°	179.9°
O	C2	C3	H17	142.5°	120.0°
O	C2	C3	H18	22.9°	120.1°
H2	C4	C5	H4	177.2°	56.9°
H3	C4	C5	H4	56.9°	176.9°
H4	C5	C6	H5	61.1°	60.2°
H4	C5	C6	H6	178.9°	59.9°
H4	C5	C6	H7	58.9°	179.9°
H5	C6	H6	H7	120.0°	120.0°
H8	C7	C8	H10	178.3°	56.9°
H9	C7	C8	H10	58.7°	177.0°
H10	C8	C9	H19	63.1°	179.9°
H10	C8	C9	H20	177.0°	59.9°
H10	C8	C9	H21	57.0°	60.0°
H11	N	C1	H15	128.0°	120.1°
H11	N	C1	H16	112.6°	119.9°
H12	C	H13	H14	120.0°	120.0°
H12	C	C1	H15	59.6°	60.0°
H12	C	C1	H16	59.7°	60.0°
H13	C	C1	H15	60.4°	180.0°
H13	C	C1	H16	179.7°	60.0°
H14	C	C1	H15	179.7°	60.0°
H14	C	C1	H16	60.4°	180.0°
H19	C9	H20	H21	120.0°	120.0°

Release date:	2020-04-22
Definition date:	2020-03-05
Last modified:	2020-04-17
Release status:	REL
Processing site:	RCSB
Derived from:	5R8J