H5D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C17	sing	1.74Å	1.80Å
C17	C18	doub	1.38Å	1.36Å	Aromatic
C17	C16	sing	1.38Å	1.36Å	Aromatic
C18	C13	sing	1.39Å	1.40Å	Aromatic
O1	C12	doub	1.21Å	1.24Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C12	N1	sing	1.35Å	1.35Å
C12	C11	sing	1.51Å	1.49Å
C13	N1	sing	1.40Å	1.37Å
C13	C14	doub	1.39Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.37Å	Aromatic
C8	C7	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.51Å	1.51Å
C10	C19	doub	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.55Å	1.51Å
C3	C2	sing	1.55Å	1.52Å
C4	C5	sing	1.54Å	1.54Å
C19	C6	sing	1.38Å	1.41Å	Aromatic
C6	C5	sing	1.51Å	1.50Å
C2	N	sing	1.47Å	1.48Å
C5	N	sing	1.47Å	1.49Å
N	C1	sing	1.35Å	1.35Å
C1	O	doub	1.21Å	1.24Å
C1	C	sing	1.51Å	1.52Å
N1	H1	sing	0.97Å	1.00Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C18	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.08Å	1.08Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C2	H17	sing	1.09Å	1.10Å
C2	H18	sing	1.09Å	1.10Å
C	H19	sing	1.09Å	1.10Å
C	H20	sing	1.09Å	1.10Å
C	H21	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C17	C18	117.8°	120.0°
CL	C17	C16	118.3°	120.0°
C18	C17	C16	123.8°	120.1°
C17	C18	C13	119.8°	119.9°
C17	C18	H10	120.1°	120.1°
C17	C16	C15	118.5°	120.1°
C17	C16	H8	120.7°	120.0°
C18	C13	N1	125.4°	120.1°
C18	C13	C14	116.9°	119.9°
C13	C18	H10	120.1°	120.0°
O1	C12	N1	126.4°	120.0°
O1	C12	C11	117.4°	120.0°
C16	C15	C14	119.0°	120.1°
C16	C15	H7	120.5°	120.0°
C15	C16	H8	120.8°	119.9°
N1	C12	C11	116.1°	120.0°
C12	N1	C13	126.4°	120.0°
C12	N1	H1	116.8°	120.0°
C12	C11	C10	111.0°	109.5°
C12	C11	H11	109.1°	109.5°
C12	C11	H12	109.1°	109.5°
N1	C13	C14	117.6°	120.0°
C13	N1	H1	116.8°	120.0°
C13	C14	C15	121.9°	119.9°
C13	C14	H9	119.0°	120.0°
C8	C9	C10	117.7°	120.0°
C9	C8	C7	121.9°	120.0°
C9	C8	H6	119.1°	119.9°
C8	C9	H13	121.1°	120.0°
C9	C10	C11	118.8°	120.0°
C9	C10	C19	120.8°	120.0°
C10	C9	H13	121.2°	120.0°
C8	C7	C6	121.1°	120.1°
C8	C7	H5	119.5°	120.0°
C7	C8	H6	119.0°	120.1°
C14	C15	H7	120.5°	119.9°
C15	C14	H9	119.0°	120.0°
C11	C10	C19	120.4°	120.0°
C10	C11	H11	109.1°	109.5°
C10	C11	H12	109.1°	109.5°
C10	C19	C6	121.9°	120.0°
C10	C19	H14	119.1°	120.0°
C7	C6	C19	116.6°	120.0°
C7	C6	C5	119.6°	120.0°
C6	C7	H5	119.5°	120.0°
C4	C3	C2	102.4°	101.6°
C3	C4	C5	104.0°	102.9°
C3	C4	H2	110.8°	110.7°
C3	C4	H3	110.8°	110.9°
C4	C3	H15	111.2°	111.0°
C4	C3	H16	111.2°	111.0°
C3	C2	N	104.7°	104.8°
C2	C3	H15	111.2°	111.0°
C2	C3	H16	111.2°	111.0°
C3	C2	H17	110.7°	110.4°
C3	C2	H18	110.6°	110.4°
C4	C5	C6	110.2°	109.9°
C4	C5	N	102.4°	107.3°
C5	C4	H2	110.8°	110.7°
C5	C4	H3	110.8°	110.8°
C4	C5	H4	108.8°	109.9°
C19	C6	C5	123.7°	120.0°
C6	C19	H14	119.1°	120.0°
C6	C5	N	116.4°	109.9°
C6	C5	H4	109.3°	110.0°
C2	N	C5	110.3°	108.7°
C2	N	C1	128.1°	125.7°
N	C2	H17	110.7°	110.3°
N	C2	H18	110.6°	110.4°
C5	N	C1	121.5°	125.6°
N	C5	H4	109.4°	109.9°
N	C1	O	121.7°	120.0°
N	C1	C	116.6°	120.0°
O	C1	C	121.5°	120.0°
C1	C	H19	109.5°	109.5°
C1	C	H20	109.5°	109.5°
C1	C	H21	109.5°	109.5°
H2	C4	H3	109.5°	110.6°
H11	C11	H12	109.5°	109.4°
H15	C3	H16	109.5°	110.9°
H17	C2	H18	109.5°	110.4°
H19	C	H20	109.5°	109.5°
H19	C	H21	109.4°	109.5°
H20	C	H21	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C17	C18	C16	179.0°	180.0°
CL	C17	C18	C13	179.6°	180.0°
CL	C17	C16	C15	179.7°	179.8°
CL	C17	C16	H8	0.3°	0.0°
CL	C17	C18	H10	0.4°	0.0°
C17	C18	C13	H10	180.0°	180.0°
C18	C17	C16	C15	1.3°	0.2°
C17	C18	C13	N1	175.7°	180.0°
C17	C18	C13	C14	0.2°	0.3°
C18	C17	C16	H8	178.7°	180.0°
C16	C17	C18	C13	0.6°	0.0°
C17	C16	C15	H8	180.0°	179.7°
C17	C16	C15	C14	1.0°	0.2°
C17	C16	C15	H7	179.0°	179.7°
C16	C17	C18	H10	179.4°	180.0°
C18	C13	N1	C12	18.7°	146.8°
C18	C13	N1	C14	175.9°	179.7°
C18	C13	C14	C15	0.4°	0.3°
C18	C13	N1	H1	161.2°	32.8°
C18	C13	C14	H9	179.6°	179.8°
O1	C12	N1	C11	176.1°	179.9°
O1	C12	N1	C13	2.0°	5.0°
O1	C12	C11	C10	46.5°	0.0°
O1	C12	N1	H1	178.0°	174.6°
O1	C12	C11	H11	73.7°	120.0°
O1	C12	C11	H12	166.7°	120.1°
C16	C15	C14	C13	0.2°	0.1°
C16	C15	C14	H7	180.0°	180.0°
C16	C15	C14	H9	179.8°	179.9°
C12	N1	C13	H1	180.0°	179.6°
C12	N1	C13	C14	157.2°	33.5°
N1	C12	C11	C10	137.1°	179.9°
N1	C12	C11	H11	102.7°	59.9°
N1	C12	C11	H12	16.8°	60.0°
C11	C12	N1	C13	174.1°	174.9°
C12	C11	C10	C9	117.7°	90.6°
C12	C11	C10	H11	120.2°	120.0°
C12	C11	C10	H12	120.3°	120.0°
C12	C11	C10	C19	60.2°	90.0°
C11	C12	N1	H1	5.9°	5.5°
C12	C11	H11	H12	119.3°	120.0°
N1	C13	C14	C15	175.9°	180.0°
N1	C13	C14	H9	4.2°	0.1°
N1	C13	C18	H10	4.3°	0.0°
C13	C14	C15	H9	180.0°	179.9°
C14	C13	N1	H1	22.9°	146.9°
C13	C14	C15	H7	179.8°	180.0°
C14	C13	C18	H10	179.8°	179.7°
C8	C9	C10	H13	180.0°	180.0°
C9	C8	C7	H6	180.0°	180.0°
C8	C9	C10	C11	179.4°	179.7°
C8	C9	C10	C19	2.7°	0.3°
C9	C8	C7	C6	2.1°	0.0°
C9	C8	C7	H5	177.9°	180.0°
C10	C9	C8	C7	0.8°	0.0°
C9	C10	C11	C19	177.9°	179.4°
C9	C10	C19	C6	1.8°	0.6°
C10	C9	C8	H6	179.2°	180.0°
C9	C10	C11	H11	2.5°	29.5°
C9	C10	C11	H12	122.0°	149.4°
C9	C10	C19	H14	178.2°	180.0°
C8	C7	C6	H5	180.0°	180.0°
C8	C7	C6	C19	3.0°	0.3°
C8	C7	C6	C5	178.3°	180.0°
C7	C8	C9	H13	179.2°	180.0°
C14	C15	C16	H8	178.9°	180.0°
C11	C10	C19	C6	179.6°	180.0°
C10	C11	H11	H12	119.3°	120.0°
C11	C10	C9	H13	0.6°	0.2°
C11	C10	C19	H14	0.4°	0.6°
C10	C19	C6	C7	1.1°	0.6°
C10	C19	C6	H14	180.0°	179.4°
C10	C19	C6	C5	179.8°	179.7°
C19	C10	C11	H11	179.6°	150.0°
C19	C10	C11	H12	60.1°	30.0°
C19	C10	C9	H13	177.3°	179.7°
C7	C6	C5	C4	64.9°	80.0°
C7	C6	C19	C5	178.7°	179.7°
C7	C6	C5	N	179.1°	37.8°
C7	C6	C5	H4	54.6°	158.9°
C6	C7	C8	H6	177.9°	180.0°
C7	C6	C19	H14	178.9°	180.0°
C4	C3	C2	H15	118.8°	118.1°
C4	C3	C2	H16	118.9°	118.1°
C3	C4	C5	H2	119.1°	118.4°
C3	C4	C5	H3	119.1°	118.6°
C3	C4	C5	C6	92.0°	141.6°
C4	C3	C2	N	32.8°	37.0°
C3	C4	C5	N	32.5°	22.2°
C3	C4	H2	H3	122.6°	123.3°
C3	C4	C5	H4	148.2°	97.2°
C4	C3	H15	H16	123.3°	123.9°
C4	C3	C2	H17	152.1°	81.8°
C4	C3	C2	H18	86.4°	155.9°
C2	C3	C4	C5	40.5°	35.5°
C3	C2	N	H17	119.3°	118.8°
C3	C2	N	H18	119.2°	118.9°
C3	C2	N	C5	12.8°	24.1°
C3	C2	N	C1	170.3°	155.9°
C2	C3	C4	H2	78.6°	82.9°
C2	C3	C4	H3	159.6°	154.0°
C2	C3	H15	H16	123.3°	123.9°
C3	C2	H17	H18	122.2°	122.3°
C4	C5	C6	C19	116.4°	100.3°
C4	C5	C6	N	116.0°	117.8°
C4	C5	C6	H4	119.5°	121.1°
C4	C5	N	C2	12.0°	1.0°
C4	C5	N	H4	115.3°	119.4°
C4	C5	N	C1	165.1°	178.9°
C5	C4	H2	H3	122.5°	123.2°
C5	C4	C3	H15	78.3°	153.6°
C5	C4	C3	H16	159.4°	82.6°
C19	C6	C5	N	0.4°	141.9°
C19	C6	C5	H4	124.1°	20.8°
C19	C6	C7	H5	177.0°	179.7°
C6	C5	N	C2	108.3°	118.3°
C6	C5	N	H4	124.4°	121.2°
C6	C5	N	C1	74.6°	61.7°
C6	C5	C4	H2	148.9°	23.2°
C6	C5	C4	H3	27.1°	99.8°
C5	C6	C7	H5	1.7°	0.0°
C5	C6	C19	H14	0.2°	0.3°
C2	N	C5	C1	177.1°	180.0°
C2	N	C1	O	174.6°	180.0°
C2	N	C1	C	10.3°	0.0°
C2	N	C5	H4	127.3°	120.5°
N	C2	C3	H15	86.1°	155.1°
N	C2	C3	H16	151.6°	81.1°
N	C2	H17	H18	122.2°	122.3°
C5	N	C1	O	8.8°	0.0°
C5	N	C1	C	166.2°	180.0°
N	C5	C4	H2	86.7°	96.2°
N	C5	C4	H3	151.6°	140.8°
C5	N	C2	H17	132.1°	94.7°
C5	N	C2	H18	106.4°	143.0°
N	C1	O	C	174.8°	180.0°
C1	N	C5	H4	49.8°	59.5°
C1	N	C2	H17	51.0°	85.3°
C1	N	C2	H18	70.5°	37.0°
N	C1	C	H19	175.0°	90.0°
N	C1	C	H20	64.9°	150.0°
N	C1	C	H21	55.1°	30.0°
O	C1	C	H19	0.0°	90.0°
O	C1	C	H20	120.0°	30.0°
O	C1	C	H21	120.0°	150.0°
C1	C	H19	H20	120.0°	120.0°
C1	C	H19	H21	120.0°	120.0°
C1	C	H20	H21	120.0°	120.0°
H2	C4	C5	H4	29.1°	144.4°
H2	C4	C3	H15	162.6°	35.2°
H2	C4	C3	H16	40.3°	159.0°
H3	C4	C5	H4	92.6°	21.3°
H3	C4	C3	H15	40.8°	87.9°
H3	C4	C3	H16	81.5°	35.9°
H5	C7	C8	H6	2.1°	0.0°
H6	C8	C9	H13	0.8°	0.0°
H7	C15	C16	H8	1.1°	0.0°
H7	C15	C14	H9	0.2°	0.1°
H15	C3	C2	H17	33.2°	36.3°
H15	C3	C2	H18	154.7°	86.0°
H16	C3	C2	H17	89.1°	160.1°
H16	C3	C2	H18	32.4°	37.8°
H19	C	H20	H21	120.0°	120.0°

Release date:	2019-03-27
Definition date:	2018-06-11
Last modified:	2019-03-22
Release status:	REL
Processing site:	RCSB
Derived from:	5QHH