96S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.48Å
C3	C4	sing	1.51Å	1.51Å
C3	C2	sing	1.51Å	1.50Å
CL	C10	sing	1.74Å	1.72Å
C10	C4	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C9	C7	doub	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C1	N	sing	1.46Å	1.46Å
C7	C6	sing	1.39Å	1.37Å	Aromatic
C7	O	sing	1.36Å	1.36Å
O	C8	sing	1.43Å	1.42Å
C2	N	sing	1.39Å	1.36Å
C2	C11	doub	1.33Å	1.34Å
N	C19	sing	1.35Å	1.37Å
C11	N1	sing	1.39Å	1.34Å
C19	O1	doub	1.22Å	1.21Å
C19	N1	sing	1.35Å	1.35Å
N1	C12	sing	1.47Å	1.45Å
C12	C13	sing	1.51Å	1.49Å
C13	N4	sing	1.36Å	1.34Å	Aromatic
C13	N2	doub	1.30Å	1.31Å	Aromatic
N4	C18	sing	1.38Å	1.37Å	Aromatic
N2	C14	sing	1.36Å	1.37Å	Aromatic
C18	C14	doub	1.41Å	1.35Å	Aromatic
C18	C17	sing	1.39Å	1.38Å	Aromatic
C14	N3	sing	1.33Å	1.33Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
N3	C15	doub	1.32Å	1.32Å	Aromatic
C16	C15	sing	1.39Å	1.37Å	Aromatic
C15	CL1	sing	1.74Å	1.73Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
N4	H8	sing	0.97Å	1.00Å
C17	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C11	H12	sing	1.08Å	1.08Å
C3	H13	sing	1.09Å	1.10Å
C3	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.08Å	1.08Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
C8	H18	sing	1.09Å	1.10Å
C6	H19	sing	1.08Å	1.08Å
C5	H20	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	111.3°	109.5°
C	C1	H1	109.0°	109.5°
C	C1	H2	109.0°	109.5°
C1	C	H3	109.5°	109.5°
C1	C	H4	109.5°	109.5°
C1	C	H5	109.5°	109.5°
C4	C3	C2	114.7°	109.5°
C3	C4	C10	121.5°	119.9°
C3	C4	C5	121.7°	119.9°
C4	C3	H13	108.1°	109.5°
C4	C3	H14	108.2°	109.4°
C3	C2	N	122.8°	126.0°
C3	C2	C11	131.4°	126.1°
C2	C3	H13	108.1°	109.5°
C2	C3	H14	108.1°	109.5°
CL	C10	C4	119.5°	120.0°
CL	C10	C9	117.7°	120.0°
C4	C10	C9	122.6°	120.0°
C10	C4	C5	116.8°	120.1°
C10	C9	C7	119.2°	120.0°
C10	C9	H15	120.4°	120.0°
C4	C5	C6	121.5°	120.1°
C4	C5	H20	119.3°	120.0°
C9	C7	C6	119.9°	119.9°
C9	C7	O	124.7°	120.1°
C7	C9	H15	120.4°	120.0°
C5	C6	C7	119.9°	120.0°
C5	C6	H19	120.0°	120.1°
C6	C5	H20	119.2°	119.9°
C1	N	C2	127.5°	126.0°
C1	N	C19	122.9°	126.0°
N	C1	H1	109.0°	109.5°
N	C1	H2	109.0°	109.4°
C6	C7	O	115.2°	120.1°
C7	C6	H19	120.0°	120.0°
C7	O	C8	118.9°	117.0°
O	C8	H16	109.5°	109.5°
O	C8	H17	109.5°	109.5°
O	C8	H18	109.5°	109.5°
N	C2	C11	105.7°	107.9°
C2	N	C19	109.6°	108.0°
C2	C11	N1	110.3°	107.9°
C2	C11	H12	124.8°	126.0°
N	C19	O1	126.7°	125.9°
N	C19	N1	106.5°	108.1°
C11	N1	C19	107.9°	108.0°
C11	N1	C12	129.6°	126.0°
N1	C11	H12	124.8°	126.1°
O1	C19	N1	126.8°	126.0°
C19	N1	C12	122.4°	126.0°
N1	C12	C13	112.7°	109.5°
N1	C12	H6	108.7°	109.4°
N1	C12	H7	108.7°	109.5°
C12	C13	N4	122.6°	124.9°
C12	C13	N2	124.8°	125.0°
C13	C12	H6	108.7°	109.5°
C13	C12	H7	108.6°	109.5°
N4	C13	N2	112.5°	110.1°
C13	N4	C18	106.9°	107.2°
C13	N4	H8	126.6°	126.4°
C13	N2	C14	104.0°	109.7°
N4	C18	C14	105.4°	106.1°
N4	C18	C17	133.6°	134.4°
C18	N4	H8	126.6°	126.3°
N2	C14	C18	111.2°	106.8°
N2	C14	N3	126.3°	133.3°
C14	C18	C17	120.8°	119.5°
C18	C14	N3	122.5°	120.0°
C18	C17	C16	117.4°	118.2°
C18	C17	H9	121.3°	120.9°
C14	N3	C15	116.1°	121.5°
C17	C16	C15	117.2°	119.5°
C16	C17	H9	121.3°	120.9°
C17	C16	H10	121.4°	120.3°
N3	C15	C16	126.0°	121.4°
N3	C15	CL1	115.0°	119.3°
C16	C15	CL1	119.0°	119.3°
C15	C16	H10	121.4°	120.2°
H1	C1	H2	109.5°	109.5°
H3	C	H4	109.5°	109.4°
H3	C	H5	109.5°	109.4°
H4	C	H5	109.5°	109.5°
H6	C12	H7	109.4°	109.5°
H13	C3	H14	109.5°	109.5°
H16	C8	H17	109.5°	109.4°
H16	C8	H18	109.4°	109.4°
H17	C8	H18	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	H1	120.3°	120.0°
C	C1	N	H2	120.3°	120.0°
C	C1	N	C2	96.5°	90.0°
C	C1	N	C19	84.4°	89.9°
C	C1	H1	H2	119.2°	120.0°
C1	C	H3	H4	120.0°	120.0°
C1	C	H3	H5	120.0°	120.0°
C1	C	H4	H5	120.0°	120.0°
C4	C3	C2	H13	120.8°	120.0°
C4	C3	C2	H14	120.8°	120.0°
C3	C4	C10	CL	6.1°	0.0°
C3	C4	C10	C5	178.8°	179.7°
C3	C4	C10	C9	177.8°	180.0°
C3	C4	C5	C6	178.9°	179.8°
C4	C3	C2	N	168.1°	85.0°
C4	C3	C2	C11	16.3°	95.2°
C4	C3	H13	H14	117.6°	120.0°
C3	C4	C5	H20	1.1°	0.0°
C2	C3	C4	C10	105.3°	79.7°
C2	C3	C4	C5	76.0°	100.0°
C3	C2	N	C1	5.3°	0.0°
C3	C2	N	C11	176.5°	179.9°
C3	C2	N	C19	175.4°	180.0°
C3	C2	C11	N1	175.2°	179.9°
C3	C2	C11	H12	4.8°	0.1°
C2	C3	H13	H14	117.6°	120.0°
CL	C10	C4	C9	176.0°	180.0°
CL	C10	C4	C5	175.1°	179.7°
CL	C10	C9	C7	174.1°	180.0°
CL	C10	C9	H15	5.9°	0.1°
C4	C10	C9	C7	2.0°	0.0°
C10	C4	C5	C6	0.1°	0.5°
C10	C4	C3	H13	15.4°	160.3°
C10	C4	C3	H14	133.9°	40.3°
C4	C10	C9	H15	178.0°	180.0°
C10	C4	C5	H20	179.9°	179.7°
C9	C10	C4	C5	0.9°	0.3°
C10	C9	C7	H15	180.0°	180.0°
C10	C9	C7	C6	2.0°	0.0°
C10	C9	C7	O	173.6°	180.0°
C4	C5	C6	H20	180.0°	179.8°
C4	C5	C6	C7	0.1°	0.5°
C5	C4	C3	H13	163.3°	20.0°
C5	C4	C3	H14	44.8°	140.0°
C4	C5	C6	H19	179.9°	179.8°
C9	C7	C6	C5	1.0°	0.3°
C9	C7	C6	O	176.0°	179.9°
C9	C7	O	C8	4.6°	180.0°
C9	C7	C6	H19	179.0°	180.0°
C5	C6	C7	H19	180.0°	179.7°
C5	C6	C7	O	175.0°	179.8°
C1	N	C2	C19	179.3°	179.9°
C1	N	C2	C11	178.1°	179.8°
C1	N	C19	O1	3.5°	0.1°
C1	N	C19	N1	178.4°	179.8°
N	C1	H1	H2	119.1°	120.0°
N	C1	C	H3	180.0°	60.0°
N	C1	C	H4	60.0°	60.0°
N	C1	C	H5	60.0°	180.0°
C6	C7	O	C8	179.6°	0.0°
C6	C7	C9	H15	178.0°	179.9°
C7	C6	C5	H20	179.9°	179.7°
O	C7	C9	H15	6.4°	0.0°
C7	O	C8	H16	180.0°	60.0°
C7	O	C8	H17	60.0°	60.0°
C7	O	C8	H18	60.0°	180.0°
O	C7	C6	H19	5.0°	0.1°
O	C8	H16	H17	120.0°	120.1°
O	C8	H16	H18	120.0°	120.0°
O	C8	H17	H18	120.0°	120.0°
N	C2	C11	N1	0.9°	0.0°
C2	N	C19	O1	177.2°	180.0°
C2	N	C19	N1	0.9°	0.2°
C2	N	C1	H1	23.8°	30.0°
C2	N	C1	H2	143.3°	150.0°
N	C2	C11	H12	179.1°	179.8°
N	C2	C3	H13	47.4°	35.0°
N	C2	C3	H14	71.1°	155.1°
C11	C2	N	C19	1.1°	0.1°
C2	C11	N1	H12	180.0°	179.8°
C2	C11	N1	C19	0.3°	0.1°
C2	C11	N1	C12	179.2°	179.8°
C11	C2	C3	H13	137.1°	144.9°
C11	C2	C3	H14	104.4°	24.8°
N	C19	N1	C11	0.4°	0.2°
N	C19	O1	N1	177.7°	179.8°
N	C19	N1	C12	179.9°	179.8°
C19	N	C1	H1	155.4°	150.0°
C19	N	C1	H2	35.9°	30.0°
C11	N1	C19	O1	177.7°	180.0°
C11	N1	C19	C12	179.5°	180.0°
C11	N1	C12	C13	89.1°	90.0°
C11	N1	C12	H6	150.4°	29.9°
C11	N1	C12	H7	31.4°	149.9°
O1	C19	N1	C12	1.8°	0.1°
C19	N1	C12	C13	91.5°	90.0°
C19	N1	C12	H6	29.0°	150.0°
C19	N1	C12	H7	148.0°	30.0°
C19	N1	C11	H12	179.7°	179.9°
N1	C12	C13	H6	120.5°	120.0°
N1	C12	C13	H7	120.5°	120.0°
N1	C12	C13	N4	75.1°	95.0°
N1	C12	C13	N2	102.5°	85.3°
N1	C12	H6	H7	118.5°	120.0°
C12	N1	C11	H12	0.8°	0.0°
C12	C13	N4	N2	177.9°	179.8°
C12	C13	N4	C18	177.3°	180.0°
C12	C13	N2	C14	177.1°	179.9°
C13	C12	H6	H7	118.5°	120.0°
C12	C13	N4	H8	2.7°	0.0°
C13	N4	C18	H8	180.0°	180.0°
N4	C13	N2	C14	0.7°	0.3°
C13	N4	C18	C14	0.2°	0.0°
C13	N4	C18	C17	176.1°	180.0°
N4	C13	C12	H6	164.4°	25.0°
N4	C13	C12	H7	45.4°	145.0°
N2	C13	N4	C18	0.6°	0.2°
C13	N2	C14	C18	0.5°	0.3°
C13	N2	C14	N3	177.2°	179.9°
N2	C13	C12	H6	18.0°	154.8°
N2	C13	C12	H7	137.0°	34.7°
N2	C13	N4	H8	179.4°	179.8°
N4	C18	C14	N2	0.2°	0.2°
N4	C18	C14	C17	176.9°	180.0°
N4	C18	C14	N3	177.7°	180.0°
N4	C18	C17	C16	176.2°	180.0°
N4	C18	C17	H9	3.8°	0.0°
N2	C14	C18	N3	177.8°	179.8°
N2	C14	C18	C17	177.1°	179.8°
N2	C14	N3	C15	176.9°	179.8°
C14	C18	C17	C16	0.3°	0.0°
C18	C14	N3	C15	0.6°	0.0°
C14	C18	N4	H8	179.8°	180.0°
C14	C18	C17	H9	179.8°	180.0°
C17	C18	C14	N3	0.7°	0.0°
C18	C17	C16	H9	180.0°	180.0°
C18	C17	C16	C15	0.2°	0.0°
C17	C18	N4	H8	3.9°	0.0°
C18	C17	C16	H10	179.8°	180.0°
C14	N3	C15	C16	0.0°	0.0°
C14	N3	C15	CL1	179.6°	180.0°
C17	C16	C15	N3	0.4°	0.0°
C17	C16	C15	H10	180.0°	180.0°
C17	C16	C15	CL1	180.0°	179.9°
N3	C15	C16	CL1	179.6°	180.0°
N3	C15	C16	H10	179.6°	180.0°
C15	C16	C17	H9	179.7°	180.0°
CL1	C15	C16	H10	0.1°	0.0°
H1	C1	C	H3	59.8°	180.0°
H1	C1	C	H4	60.3°	60.0°
H1	C1	C	H5	179.8°	60.0°
H2	C1	C	H3	59.7°	60.0°
H2	C1	C	H4	179.8°	180.0°
H2	C1	C	H5	60.3°	60.0°
H3	C	H4	H5	120.0°	119.9°
H9	C17	C16	H10	0.2°	0.0°
H16	C8	H17	H18	120.0°	119.9°
H19	C6	C5	H20	0.1°	0.0°

Release date:	2019-03-13
Definition date:	2017-04-04
Last modified:	2019-03-08
Release status:	REL
Processing site:	RCSB
Derived from:	5VDX