4H1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C4	sing	1.53Å	1.50Å
C5	C6	sing	1.53Å	1.51Å
C4	C3	sing	1.53Å	1.52Å
C6	C7	sing	1.53Å	1.52Å
N1	C2	sing	1.47Å	1.44Å
C3	C2	sing	1.53Å	1.53Å
C3	C19	sing	1.53Å	1.50Å
C7	C19	sing	1.53Å	1.50Å
C7	C8	sing	1.53Å	1.52Å
C8	N9	sing	1.46Å	1.46Å
N9	C10	sing	1.38Å	1.44Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.37Å	1.38Å	Aromatic
C10	N15	sing	1.33Å	1.38Å	Aromatic
C12	C13	doub	1.40Å	1.41Å	Aromatic
N15	C14	doub	1.32Å	1.33Å	Aromatic
C13	C14	sing	1.40Å	1.38Å	Aromatic
C13	C16	sing	1.48Å	1.49Å
O18	C16	doub	1.22Å	1.22Å
C16	N17	sing	1.35Å	1.42Å
C12	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C19	H10	sing	1.09Å	1.10Å
C19	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
N17	H18	sing	0.97Å	1.00Å
N17	H19	sing	0.97Å	1.00Å
N1	H20	sing	1.01Å	1.00Å
N1	H21	sing	1.01Å	1.00Å
N9	H23	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C5	C6	111.9°	109.4°
C5	C4	C3	110.4°	109.5°
C4	C5	H4	108.9°	109.5°
C4	C5	H5	108.9°	109.5°
C5	C4	H6	109.3°	109.5°
C5	C4	H7	109.2°	109.5°
C5	C6	C7	108.0°	109.5°
C6	C5	H4	108.9°	109.5°
C6	C5	H5	108.8°	109.5°
C5	C6	H8	109.8°	109.5°
C5	C6	H9	109.8°	109.5°
C4	C3	C2	113.1°	109.5°
C4	C3	C19	105.8°	109.5°
C3	C4	H6	109.3°	109.5°
C3	C4	H7	109.2°	109.5°
C4	C3	H12	109.1°	109.5°
C6	C7	C19	112.7°	109.5°
C6	C7	C8	111.3°	109.5°
C7	C6	H8	109.9°	109.5°
C7	C6	H9	109.8°	109.5°
C6	C7	H13	108.4°	109.5°
N1	C2	C3	117.3°	109.5°
N1	C2	H14	107.5°	109.4°
N1	C2	H15	107.5°	109.4°
C2	N1	H20	109.5°	111.0°
C2	N1	H21	109.4°	111.0°
C2	C3	C19	110.5°	109.4°
C2	C3	H12	109.0°	109.4°
C3	C2	H14	107.5°	109.5°
C3	C2	H15	107.5°	109.5°
C3	C19	C7	111.1°	109.4°
C3	C19	H10	109.1°	109.5°
C3	C19	H11	109.0°	109.5°
C19	C3	H12	109.4°	109.5°
C19	C7	C8	107.5°	109.5°
C7	C19	H10	109.1°	109.4°
C7	C19	H11	109.1°	109.5°
C19	C7	H13	108.5°	109.5°
C7	C8	N9	113.5°	109.5°
C8	C7	H13	108.3°	109.4°
C7	C8	H16	108.4°	109.4°
C7	C8	H17	108.4°	109.5°
C8	N9	C10	119.6°	120.0°
N9	C8	H16	108.4°	109.5°
N9	C8	H17	108.4°	109.5°
C8	N9	H23	106.9°	120.0°
N9	C10	C11	121.0°	119.6°
N9	C10	N15	118.0°	119.5°
C10	N9	H23	106.9°	120.0°
C10	C11	C12	120.1°	119.4°
C11	C10	N15	121.0°	120.9°
C10	C11	H2	120.0°	120.3°
C11	C12	C13	118.4°	118.5°
C11	C12	H1	120.8°	120.8°
C12	C11	H2	120.0°	120.3°
C10	N15	C14	118.2°	121.7°
C12	C13	C14	119.0°	119.1°
C12	C13	C16	122.6°	120.5°
C13	C12	H1	120.8°	120.7°
N15	C14	C13	123.3°	120.5°
N15	C14	H3	118.4°	119.8°
C14	C13	C16	118.4°	120.5°
C13	C14	H3	118.3°	119.7°
C13	C16	O18	121.8°	120.0°
C13	C16	N17	118.9°	120.0°
O18	C16	N17	119.3°	120.0°
C16	N17	H18	120.0°	120.0°
C16	N17	H19	120.0°	120.0°
H4	C5	H5	109.5°	109.5°
H6	C4	H7	109.5°	109.4°
H8	C6	H9	109.4°	109.4°
H10	C19	H11	109.5°	109.5°
H14	C2	H15	109.5°	109.5°
H16	C8	H17	109.5°	109.4°
H18	N17	H19	120.0°	120.0°
H20	N1	H21	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C5	C6	H4	120.4°	120.0°
C4	C5	C6	H5	120.4°	120.0°
C5	C4	C3	H6	120.2°	120.0°
C5	C4	C3	H7	120.1°	120.0°
C4	C5	C6	C7	54.4°	60.0°
C5	C4	C3	C2	176.6°	180.0°
C5	C4	C3	C19	62.4°	60.0°
C4	C5	H4	H5	118.9°	120.0°
C5	C4	H6	H7	119.6°	120.0°
C4	C5	C6	H8	174.2°	180.0°
C4	C5	C6	H9	65.4°	60.1°
C5	C4	C3	H12	55.1°	60.0°
C6	C5	C4	C3	61.7°	60.0°
C5	C6	C7	H8	119.8°	120.0°
C5	C6	C7	H9	119.8°	120.1°
C5	C6	C7	C19	53.0°	60.0°
C5	C6	C7	C8	173.9°	179.9°
C6	C5	H4	H5	118.9°	120.0°
C6	C5	C4	H6	58.5°	60.0°
C6	C5	C4	H7	178.2°	180.0°
C5	C6	H8	H9	120.7°	120.0°
C5	C6	C7	H13	67.1°	60.0°
C4	C3	C2	N1	47.3°	65.0°
C4	C3	C2	C19	118.3°	120.0°
C4	C3	C2	H12	121.5°	120.0°
C4	C3	C19	H12	117.3°	120.1°
C4	C3	C19	C7	60.9°	60.0°
C3	C4	C5	H4	58.7°	60.0°
C3	C4	C5	H5	178.0°	180.0°
C3	C4	H6	H7	119.6°	120.0°
C4	C3	C19	H10	59.3°	59.9°
C4	C3	C19	H11	178.8°	180.0°
C4	C3	C2	H14	73.9°	175.0°
C4	C3	C2	H15	168.4°	55.0°
C6	C7	C19	C3	59.1°	60.0°
C6	C7	C19	C8	123.0°	120.0°
C6	C7	C19	H13	120.1°	120.0°
C6	C7	C8	H13	119.1°	120.0°
C6	C7	C8	N9	174.0°	65.0°
C7	C6	C5	H4	65.9°	60.0°
C7	C6	C5	H5	174.8°	180.0°
C7	C6	H8	H9	120.7°	120.0°
C6	C7	C19	H10	61.2°	60.0°
C6	C7	C19	H11	179.3°	180.0°
C6	C7	C8	H16	53.4°	55.1°
C6	C7	C8	H17	65.4°	175.0°
N1	C2	C3	H14	121.1°	120.0°
N1	C2	C3	H15	121.1°	120.0°
N1	C2	C3	C19	165.6°	175.0°
N1	C2	C3	H12	74.2°	55.0°
N1	C2	H14	H15	116.5°	119.9°
C2	N1	H20	H21	120.0°	123.9°
C2	C3	C19	H12	120.0°	119.9°
C2	C3	C19	C7	176.3°	180.0°
C2	C3	C4	H6	63.3°	60.0°
C2	C3	C4	H7	56.5°	60.0°
C2	C3	C19	H10	63.4°	60.1°
C2	C3	C19	H11	56.1°	60.0°
C3	C2	H14	H15	116.4°	120.1°
C3	C2	N1	H20	180.0°	56.1°
C3	C2	N1	H21	60.0°	180.0°
C3	C19	C7	H10	120.2°	120.0°
C3	C19	C7	H11	120.2°	120.0°
C3	C19	C7	C8	177.9°	180.0°
C19	C3	C4	H6	57.8°	60.0°
C19	C3	C4	H7	177.5°	180.0°
C3	C19	H10	H11	119.3°	120.0°
C3	C19	C7	H13	61.0°	60.0°
C19	C3	C2	H14	44.4°	55.0°
C19	C3	C2	H15	73.3°	65.0°
C19	C7	C8	H13	117.1°	120.0°
C19	C7	C8	N9	62.1°	175.0°
C19	C7	C6	H8	172.8°	180.0°
C19	C7	C6	H9	66.8°	60.0°
C7	C19	H10	H11	119.3°	120.0°
C7	C19	C3	H12	56.4°	60.1°
C19	C7	C8	H16	177.3°	65.0°
C19	C7	C8	H17	58.4°	54.9°
C7	C8	N9	H16	120.6°	120.0°
C7	C8	N9	H17	120.6°	120.0°
C7	C8	N9	C10	66.2°	180.0°
C8	C7	C6	H8	66.3°	60.0°
C8	C7	C6	H9	54.1°	60.0°
C8	C7	C19	H10	61.8°	60.0°
C8	C7	C19	H11	57.7°	60.0°
C7	C8	H16	H17	118.2°	119.9°
C7	C8	N9	H23	172.4°	0.0°
C8	N9	C10	H23	121.4°	180.0°
C8	N9	C10	C11	31.2°	0.0°
C8	N9	C10	N15	149.3°	180.0°
N9	C8	C7	H13	54.9°	55.0°
N9	C8	H16	H17	118.1°	120.0°
N9	C10	C11	N15	179.5°	180.0°
N9	C10	C11	C12	179.6°	179.9°
N9	C10	N15	C14	178.8°	179.7°
N9	C10	C11	H2	0.5°	0.0°
C10	N9	C8	H16	54.4°	60.0°
C10	N9	C8	H17	173.3°	60.0°
C10	C11	C12	H2	180.0°	179.9°
C10	C11	C12	C13	0.5°	0.1°
C11	C10	N15	C14	1.7°	0.3°
C10	C11	C12	H1	179.5°	179.7°
C11	C10	N9	H23	90.3°	180.0°
C12	C11	C10	N15	1.0°	0.1°
C11	C12	C13	H1	180.0°	179.6°
C11	C12	C13	C14	0.8°	0.3°
C11	C12	C13	C16	179.2°	179.7°
C10	N15	C14	C13	2.0°	0.6°
N15	C10	C11	H2	179.0°	180.0°
C10	N15	C14	H3	178.0°	180.0°
N15	C10	N9	H23	89.2°	0.0°
C12	C13	C14	N15	1.6°	0.6°
C12	C13	C14	C16	178.5°	180.0°
C12	C13	C16	O18	19.9°	0.0°
C12	C13	C16	N17	159.7°	180.0°
C13	C12	C11	H2	179.5°	180.0°
C12	C13	C14	H3	178.4°	180.0°
N15	C14	C13	H3	180.0°	179.4°
N15	C14	C13	C16	179.9°	179.4°
C14	C13	C16	O18	161.7°	180.0°
C14	C13	C16	N17	18.8°	0.0°
C14	C13	C12	H1	179.2°	180.0°
C13	C16	O18	N17	179.6°	180.0°
C16	C13	C12	H1	0.8°	0.1°
C16	C13	C14	H3	0.1°	0.0°
C13	C16	N17	H18	179.6°	0.0°
C13	C16	N17	H19	0.4°	180.0°
O18	C16	N17	H18	0.0°	180.0°
O18	C16	N17	H19	180.0°	0.0°
C16	N17	H18	H19	180.0°	180.0°
H1	C12	C11	H2	0.5°	0.4°
H4	C5	C4	H6	178.9°	180.0°
H4	C5	C4	H7	61.4°	60.0°
H4	C5	C6	H8	53.9°	60.0°
H4	C5	C6	H9	174.3°	180.0°
H5	C5	C4	H6	61.9°	60.0°
H5	C5	C4	H7	57.9°	60.0°
H5	C5	C6	H8	65.4°	60.0°
H5	C5	C6	H9	55.0°	60.0°
H6	C4	C3	H12	175.3°	179.9°
H7	C4	C3	H12	65.0°	60.0°
H8	C6	C7	H13	52.7°	60.0°
H9	C6	C7	H13	173.1°	179.9°
H10	C19	C3	H12	176.6°	180.0°
H10	C19	C7	H13	178.7°	180.0°
H11	C19	C3	H12	63.9°	59.9°
H11	C19	C7	H13	59.2°	60.0°
H12	C3	C2	H14	164.6°	65.0°
H12	C3	C2	H15	46.9°	175.0°
H13	C7	C8	H16	65.6°	175.0°
H13	C7	C8	H17	175.5°	65.1°
H14	C2	N1	H20	58.8°	64.0°
H14	C2	N1	H21	61.2°	60.0°
H15	C2	N1	H20	58.9°	176.1°
H15	C2	N1	H21	178.9°	60.0°
H16	C8	N9	H23	67.0°	120.0°
H17	C8	N9	H23	51.8°	120.0°

Release date:	2016-03-16
Definition date:	2015-03-18
Last modified:	2016-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	4YQO