77U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	sing	1.55Å	1.54Å
C8	N9	sing	1.48Å	1.49Å
C7	C4	sing	1.55Å	1.54Å
C4	O6	sing	1.43Å	1.43Å
C4	C2	sing	1.54Å	1.56Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.40Å	1.40Å	Aromatic
N15	C14	trip	1.14Å	1.14Å
C11	C10	sing	1.39Å	1.40Å	Aromatic
C14	C13	sing	1.43Å	1.43Å
C13	C16	doub	1.40Å	1.41Å	Aromatic
C10	N9	sing	1.39Å	1.40Å
C10	C18	doub	1.39Å	1.41Å	Aromatic
N9	C2	sing	1.47Å	1.50Å
C2	C1	sing	1.53Å	1.53Å
C16	C18	sing	1.38Å	1.38Å	Aromatic
C16	CL1	sing	1.74Å	1.74Å
C18	C19	sing	1.51Å	1.51Å
C4	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
O6	H10	sing	0.97Å	0.95Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	N9	103.6°	104.8°
C8	C7	C4	101.9°	101.7°
C8	C7	H2	111.3°	111.0°
C8	C7	H3	111.3°	111.0°
C7	C8	H4	110.9°	110.4°
C7	C8	H5	110.9°	110.4°
C8	N9	C10	112.7°	111.1°
C8	N9	C2	106.3°	108.5°
N9	C8	H4	110.9°	110.3°
N9	C8	H5	110.9°	110.3°
C7	C4	O6	109.6°	110.7°
C7	C4	C2	105.5°	103.0°
C7	C4	H1	108.9°	110.9°
C4	C7	H2	111.3°	111.0°
C4	C7	H3	111.3°	111.0°
O6	C4	C2	113.4°	110.7°
O6	C4	H1	110.5°	110.7°
C4	O6	H10	109.5°	113.9°
C4	C2	N9	105.6°	107.3°
C4	C2	C1	113.3°	109.9°
C2	C4	H1	108.7°	110.7°
C4	C2	H9	109.1°	109.9°
C11	C12	C13	119.3°	119.9°
C12	C11	C10	121.3°	120.1°
C12	C11	H11	119.4°	120.0°
C11	C12	H12	120.4°	120.0°
C12	C13	C14	119.4°	120.1°
C12	C13	C16	120.1°	119.8°
C13	C12	H12	120.4°	120.0°
N15	C14	C13	175.1°	180.0°
C11	C10	N9	120.0°	119.9°
C11	C10	C18	119.4°	120.2°
C10	C11	H11	119.4°	119.9°
C14	C13	C16	120.5°	120.1°
C13	C16	C18	120.2°	119.9°
C13	C16	CL1	120.9°	120.1°
N9	C10	C18	120.6°	119.9°
C10	N9	C2	115.6°	111.0°
C10	C18	C16	119.8°	120.0°
C10	C18	C19	122.2°	120.0°
N9	C2	C1	109.6°	109.9°
N9	C2	H9	109.8°	110.0°
C2	C1	H6	109.5°	109.4°
C2	C1	H7	109.5°	109.4°
C2	C1	H8	109.5°	109.5°
C1	C2	H9	109.4°	109.9°
C18	C16	CL1	118.9°	120.0°
C16	C18	C19	117.9°	120.0°
C18	C19	H13	109.5°	109.5°
C18	C19	H14	109.4°	109.4°
C18	C19	H15	109.4°	109.5°
H2	C7	H3	109.5°	110.9°
H4	C8	H5	109.5°	110.4°
H6	C1	H7	109.4°	109.5°
H6	C1	H8	109.5°	109.5°
H7	C1	H8	109.5°	109.5°
H13	C19	H14	109.5°	109.4°
H13	C19	H15	109.5°	109.5°
H14	C19	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	N9	H4	119.1°	118.8°
C7	C8	N9	H5	119.1°	118.9°
C8	C7	C4	H2	118.8°	118.1°
C8	C7	C4	H3	118.8°	118.2°
C8	C7	C4	O6	150.5°	154.0°
C8	C7	C4	C2	28.1°	35.7°
C7	C8	N9	C10	166.0°	146.3°
C7	C8	N9	C2	38.4°	24.1°
C8	C7	C4	H1	88.5°	82.7°
C8	C7	H2	H3	123.5°	123.9°
C7	C8	H4	H5	122.7°	122.4°
N9	C8	C7	C4	40.7°	37.1°
C8	N9	C2	C4	20.1°	0.9°
C8	N9	C10	C11	115.7°	59.8°
C8	N9	C10	C2	122.5°	120.8°
C8	N9	C10	C18	65.4°	119.8°
C8	N9	C2	C1	142.5°	120.4°
N9	C8	C7	H2	78.0°	155.1°
N9	C8	C7	H3	159.5°	81.1°
N9	C8	H4	H5	122.7°	122.3°
C8	N9	C2	H9	97.3°	118.5°
C7	C4	O6	C2	117.6°	113.5°
C7	C4	O6	H1	120.1°	123.4°
C7	C4	C2	H1	116.7°	118.6°
C7	C4	C2	N9	5.7°	22.3°
C7	C4	C2	C1	114.3°	97.1°
C4	C7	H2	H3	123.5°	123.8°
C4	C7	C8	H4	78.3°	81.7°
C4	C7	C8	H5	159.8°	155.9°
C7	C4	C2	H9	123.7°	141.9°
C7	C4	O6	H10	180.0°	66.5°
O6	C4	C2	H1	123.3°	123.1°
O6	C4	C2	N9	125.6°	140.7°
O6	C4	C2	C1	5.6°	21.3°
O6	C4	C7	H2	31.7°	87.9°
O6	C4	C7	H3	90.8°	35.8°
O6	C4	C2	H9	116.4°	99.7°
C4	C2	N9	C10	145.9°	123.3°
C4	C2	N9	C1	122.4°	119.4°
C4	C2	N9	H9	117.5°	119.5°
C4	C2	C1	H9	121.9°	121.0°
C2	C4	C7	H2	90.7°	153.7°
C2	C4	C7	H3	146.8°	82.5°
C4	C2	C1	H6	180.0°	61.5°
C4	C2	C1	H7	60.0°	178.6°
C4	C2	C1	H8	60.0°	58.5°
C2	C4	O6	H10	62.4°	180.0°
C11	C12	C13	H12	180.0°	180.0°
C12	C11	C10	H11	180.0°	179.9°
C11	C12	C13	C14	179.5°	180.0°
C11	C12	C13	C16	0.3°	0.3°
C12	C11	C10	N9	179.1°	179.9°
C12	C11	C10	C18	0.2°	0.3°
C12	C13	C14	N15	1.8°	155.8°
C13	C12	C11	C10	0.2°	0.0°
C12	C13	C14	C16	179.2°	179.7°
C12	C13	C16	C18	0.4°	0.3°
C12	C13	C16	CL1	179.7°	180.0°
C13	C12	C11	H11	179.8°	179.9°
N15	C14	C13	C16	179.0°	24.5°
C11	C10	N9	C18	178.9°	179.6°
C11	C10	N9	C2	6.7°	61.1°
C11	C10	C18	C16	0.3°	0.3°
C11	C10	C18	C19	179.4°	179.7°
C10	C11	C12	H12	179.8°	180.0°
C14	C13	C16	C18	179.7°	180.0°
C14	C13	C16	CL1	0.5°	0.3°
C14	C13	C12	H12	0.5°	0.0°
C13	C16	C18	C10	0.4°	0.0°
C13	C16	C18	CL1	179.8°	179.7°
C13	C16	C18	C19	179.3°	180.0°
C16	C13	C12	H12	179.7°	179.7°
C10	N9	C2	C1	91.7°	117.3°
N9	C10	C18	C16	179.2°	179.9°
N9	C10	C18	C19	0.5°	0.1°
C10	N9	C8	H4	46.9°	27.5°
C10	N9	C8	H5	75.0°	94.8°
C10	N9	C2	H9	28.5°	3.8°
N9	C10	C11	H11	0.9°	0.2°
C18	C10	N9	C2	172.2°	119.3°
C10	C18	C16	C19	179.8°	180.0°
C10	C18	C16	CL1	179.7°	179.7°
C18	C10	C11	H11	179.8°	179.8°
C10	C18	C19	H13	89.9°	90.0°
C10	C18	C19	H14	150.1°	150.0°
C10	C18	C19	H15	30.1°	30.1°
N9	C2	C1	H9	120.4°	121.2°
N9	C2	C4	H1	111.1°	96.2°
C2	N9	C8	H4	80.6°	94.8°
C2	N9	C8	H5	157.5°	142.9°
N9	C2	C1	H6	62.3°	179.3°
N9	C2	C1	H7	57.7°	60.8°
N9	C2	C1	H8	177.7°	59.3°
C1	C2	C4	H1	129.0°	144.3°
C2	C1	H6	H7	120.0°	119.9°
C2	C1	H6	H8	120.0°	120.0°
C2	C1	H7	H8	120.0°	120.0°
C16	C18	C19	H13	89.9°	90.0°
C16	C18	C19	H14	30.1°	30.0°
C16	C18	C19	H15	150.1°	149.9°
CL1	C16	C18	C19	0.5°	0.3°
C18	C19	H13	H14	120.0°	120.0°
C18	C19	H13	H15	120.0°	120.1°
C18	C19	H14	H15	120.0°	120.0°
H1	C4	C7	H2	152.7°	35.3°
H1	C4	C7	H3	30.2°	159.1°
H1	C4	C2	H9	6.9°	23.3°
H1	C4	O6	H10	59.9°	56.9°
H2	C7	C8	H4	162.9°	36.3°
H2	C7	C8	H5	41.1°	86.0°
H3	C7	C8	H4	40.4°	160.1°
H3	C7	C8	H5	81.4°	37.8°
H6	C1	H7	H8	120.0°	120.0°
H6	C1	C2	H9	58.2°	59.5°
H7	C1	C2	H9	178.1°	60.4°
H8	C1	C2	H9	61.9°	179.6°
H11	C11	C12	H12	0.2°	0.1°
H13	C19	H14	H15	120.0°	120.0°

Release date:	2017-04-26
Definition date:	2016-09-08
Last modified:	2017-04-21
Release status:	REL
Processing site:	RCSB
Derived from:	5T8E