BMK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C8	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.40Å	Aromatic
C8	C2	sing	1.37Å	1.38Å	Aromatic
C13	C9	doub	1.39Å	1.40Å	Aromatic
C2	C3	doub	1.44Å	1.46Å	Aromatic
C2	C	sing	1.51Å	1.48Å
C9	C3	sing	1.38Å	1.38Å	Aromatic
C7	C	sing	1.53Å	1.52Å
C3	C1	sing	1.50Å	1.47Å
C	C5	sing	1.52Å	1.49Å
C	N	sing	1.50Å	1.45Å
C10	C5	doub	1.38Å	1.39Å	Aromatic
C10	C14	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.49Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
N	C1	sing	1.49Å	1.45Å
C1	C4	sing	1.53Å	1.52Å
C6	C4	sing	1.51Å	1.52Å
C6	C11	doub	1.39Å	1.39Å	Aromatic
C15	C11	sing	1.38Å	1.39Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
N	H11	sing	1.01Å	1.00Å
C9	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C8	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C12	C13	122.3°	121.6°
C12	C8	C2	116.3°	118.7°
C8	C12	H15	118.9°	119.2°
C12	C8	H16	121.9°	121.6°
C12	C13	C9	122.2°	121.8°
C12	C13	H14	118.9°	119.2°
C13	C12	H15	118.8°	119.2°
C8	C2	C3	121.6°	119.1°
C8	C2	C	130.9°	134.5°
C2	C8	H16	121.9°	119.6°
C13	C9	C3	116.6°	116.9°
C13	C9	H13	121.7°	121.6°
C9	C13	H14	118.9°	119.1°
C3	C2	C	107.6°	106.3°
C2	C3	C9	121.0°	122.0°
C2	C3	C1	109.0°	107.0°
C2	C	C7	113.6°	113.4°
C2	C	C5	112.2°	106.1°
C2	C	N	99.4°	104.1°
C9	C3	C1	129.9°	131.0°
C3	C9	H13	121.7°	121.5°
C7	C	C5	113.5°	113.3°
C7	C	N	115.0°	113.4°
C	C7	H1	109.5°	109.4°
C	C7	H2	109.5°	109.5°
C	C7	H3	109.5°	109.4°
C3	C1	N	99.0°	104.9°
C3	C1	C4	109.5°	110.8°
C3	C1	H10	113.6°	111.3°
C5	C	N	101.8°	105.6°
C	C5	C10	122.6°	119.8°
C	C5	C6	117.5°	119.5°
C	N	C1	110.4°	100.9°
C	N	H11	109.3°	111.0°
C5	C10	C14	119.2°	119.8°
C10	C5	C6	119.9°	120.7°
C5	C10	H4	120.4°	120.1°
C10	C14	C15	121.2°	119.8°
C14	C10	H4	120.4°	120.1°
C10	C14	H5	119.4°	120.1°
C5	C6	C4	121.5°	121.5°
C5	C6	C11	118.4°	119.4°
C14	C15	C11	121.5°	120.2°
C15	C14	H5	119.3°	120.1°
C14	C15	H6	119.2°	119.9°
N	C1	C4	107.2°	107.1°
N	C1	H10	113.8°	111.3°
C1	N	H11	109.2°	110.2°
C1	C4	C6	111.7°	110.8°
C1	C4	H8	108.9°	109.2°
C1	C4	H9	108.9°	109.2°
C4	C1	H10	112.7°	111.2°
C4	C6	C11	120.1°	119.2°
C6	C4	H8	108.9°	109.2°
C6	C4	H9	108.9°	109.2°
C6	C11	C15	119.8°	120.1°
C6	C11	H7	120.1°	119.9°
C11	C15	H6	119.3°	119.9°
C15	C11	H7	120.1°	119.9°
H1	C7	H2	109.5°	109.5°
H1	C7	H3	109.5°	109.5°
H2	C7	H3	109.4°	109.5°
H8	C4	H9	109.5°	109.2°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C12	C13	H15	180.0°	179.9°
C12	C8	C2	H16	180.0°	179.8°
C8	C12	C13	C9	0.1°	0.4°
C12	C8	C2	C3	0.1°	0.3°
C12	C8	C2	C	179.3°	177.6°
C8	C12	C13	H14	179.9°	179.6°
C13	C12	C8	C2	0.1°	0.2°
C12	C13	C9	H14	180.0°	180.0°
C12	C13	C9	C3	0.3°	0.1°
C12	C13	C9	H13	179.7°	179.9°
C13	C12	C8	H16	179.9°	180.0°
C8	C2	C3	C	179.3°	178.5°
C8	C2	C3	C9	0.0°	0.7°
C8	C2	C	C7	35.0°	31.4°
C8	C2	C3	C1	179.3°	178.8°
C8	C2	C	C5	95.4°	93.6°
C8	C2	C	N	157.6°	155.2°
C2	C8	C12	H15	179.9°	179.9°
C13	C9	C3	C2	0.2°	0.5°
C13	C9	C3	H13	180.0°	179.9°
C13	C9	C3	C1	179.4°	178.9°
C9	C13	C12	H15	179.9°	179.7°
C2	C3	C9	C1	179.1°	179.4°
C3	C2	C	C7	144.3°	150.5°
C3	C2	C	C5	85.3°	84.5°
C3	C2	C	N	21.7°	26.7°
C2	C3	C1	N	21.5°	22.4°
C2	C3	C1	C4	90.4°	92.8°
C2	C3	C1	H10	142.6°	142.9°
C2	C3	C9	H13	179.7°	179.4°
C3	C2	C8	H16	179.9°	179.4°
C	C2	C3	C9	179.3°	177.8°
C2	C	C7	C5	129.8°	121.0°
C2	C	C7	N	113.5°	118.5°
C	C2	C3	C1	0.0°	2.7°
C2	C	C5	N	105.4°	110.1°
C2	C	C5	C10	111.7°	104.5°
C2	C	C5	C6	69.5°	75.5°
C2	C	N	C1	37.9°	39.5°
C2	C	C7	H1	180.0°	60.4°
C2	C	C7	H2	60.0°	59.6°
C2	C	C7	H3	60.0°	179.7°
C2	C	N	H11	158.0°	156.3°
C	C2	C8	H16	0.7°	2.6°
C9	C3	C1	N	157.7°	157.1°
C9	C3	C1	C4	90.4°	87.7°
C9	C3	C1	H10	36.6°	36.5°
C3	C9	C13	H14	179.7°	179.9°
C7	C	C5	N	124.2°	124.8°
C7	C	C5	C10	18.8°	20.5°
C7	C	C5	C6	160.1°	159.4°
C7	C	N	C1	159.4°	163.2°
C	C7	H1	H2	120.0°	120.0°
C	C7	H1	H3	120.0°	119.9°
C	C7	H2	H3	120.0°	120.0°
C7	C	N	H11	80.4°	80.0°
C3	C1	N	C	37.7°	38.0°
C3	C1	N	C4	113.8°	117.8°
C3	C1	N	H10	120.8°	120.5°
C3	C1	C4	H10	127.5°	124.3°
C3	C1	C4	C6	77.3°	69.1°
C3	C1	C4	H8	162.4°	51.2°
C3	C1	C4	H9	43.0°	170.6°
C3	C1	N	H11	157.9°	155.4°
C1	C3	C9	H13	0.6°	1.2°
C	C5	C10	C6	178.8°	180.0°
C	C5	C10	C14	179.2°	179.7°
C5	C	N	C1	77.4°	72.0°
C	C5	C6	C4	0.7°	0.7°
C	C5	C6	C11	179.3°	179.5°
C5	C	C7	H1	50.2°	60.7°
C5	C	C7	H2	69.8°	179.3°
C5	C	C7	H3	170.3°	59.3°
C	C5	C10	H4	0.9°	0.3°
C5	C	N	H11	42.8°	44.8°
N	C	C5	C10	142.9°	145.3°
N	C	C5	C6	35.9°	34.6°
C	N	C1	H11	120.2°	117.4°
C	N	C1	C4	76.1°	79.8°
N	C	C7	H1	66.5°	178.9°
N	C	C7	H2	173.5°	58.9°
N	C	C7	H3	53.6°	61.2°
C	N	C1	H10	158.6°	158.5°
C5	C10	C14	H4	180.0°	180.0°
C5	C10	C14	C15	0.0°	0.1°
C10	C5	C6	C4	179.6°	179.2°
C10	C5	C6	C11	0.4°	0.5°
C5	C10	C14	H5	180.0°	180.0°
C14	C10	C5	C6	0.3°	0.3°
C10	C14	C15	H5	180.0°	179.9°
C10	C14	C15	C11	0.2°	0.1°
C10	C14	C15	H6	179.8°	179.8°
C5	C6	C4	C1	4.6°	5.5°
C5	C6	C4	C11	180.0°	179.8°
C5	C6	C11	C15	0.1°	0.5°
C6	C5	C10	H4	179.7°	179.7°
C5	C6	C11	H7	179.9°	179.6°
C5	C6	C4	H8	125.0°	125.8°
C5	C6	C4	H9	115.7°	114.8°
C14	C15	C11	C6	0.1°	0.1°
C14	C15	C11	H6	180.0°	180.0°
C15	C14	C10	H4	180.0°	179.9°
C14	C15	C11	H7	179.8°	180.0°
N	C1	C4	H10	126.0°	121.8°
N	C1	C4	C6	29.2°	44.7°
N	C1	C4	H8	91.1°	165.1°
N	C1	C4	H9	149.5°	75.5°
C1	C4	C6	H8	120.3°	120.3°
C1	C4	C6	H9	120.3°	120.3°
C1	C4	C6	C11	175.4°	174.7°
C1	C4	H8	H9	119.0°	119.4°
C4	C1	N	H11	44.1°	37.6°
C4	C6	C11	C15	179.9°	179.3°
C4	C6	C11	H7	0.1°	0.6°
C6	C4	H8	H9	119.0°	119.3°
C6	C4	C1	H10	155.2°	166.6°
C6	C11	C15	H7	180.0°	179.9°
C6	C11	C15	H6	179.9°	179.9°
C11	C6	C4	H8	55.0°	54.4°
C11	C6	C4	H9	64.3°	65.0°
C11	C15	C14	H5	179.8°	179.9°
H1	C7	H2	H3	120.0°	120.0°
H4	C10	C14	H5	0.0°	0.0°
H5	C14	C15	H6	0.2°	0.1°
H6	C15	C11	H7	0.2°	0.0°
H8	C4	C1	H10	34.9°	73.1°
H9	C4	C1	H10	84.4°	46.3°
H10	C1	N	H11	81.3°	84.1°
H13	C9	C13	H14	0.3°	0.1°
H14	C13	C12	H15	0.1°	0.3°
H15	C12	C8	H16	0.1°	0.1°

Release date:	2017-03-22
Definition date:	2017-01-31
Last modified:	2017-03-17
Release status:	REL
Processing site:	RCSB
Derived from:	5UN1