B8P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C7	doub	1.36Å	1.36Å	Aromatic
C8	C9	sing	1.41Å	1.41Å	Aromatic
C7	C6	sing	1.39Å	1.39Å	Aromatic
N1	C9	sing	1.34Å	1.37Å	Aromatic
N1	C2	doub	1.31Å	1.31Å	Aromatic
O2	C16	doub	1.21Å	1.18Å
C9	C4	doub	1.42Å	1.42Å	Aromatic
C6	C5	doub	1.36Å	1.36Å	Aromatic
C	C16	sing	1.51Å	1.51Å
C	C1	sing	1.53Å	1.52Å
C16	O1	sing	1.34Å	1.32Å
C2	C1	sing	1.51Å	1.50Å
C2	C3	sing	1.40Å	1.47Å	Aromatic
C4	C5	sing	1.41Å	1.41Å	Aromatic
C4	N	sing	1.34Å	1.37Å	Aromatic
C3	N	doub	1.32Å	1.30Å	Aromatic
C3	O	sing	1.36Å	1.34Å
O	C10	sing	1.43Å	1.44Å
C10	C11	sing	1.51Å	1.50Å
N2	C11	doub	1.32Å	1.34Å	Aromatic
N2	C15	sing	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C15	C14	doub	1.38Å	1.37Å	Aromatic
C12	C13	doub	1.39Å	1.38Å	Aromatic
C14	C13	sing	1.39Å	1.37Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
O1	H3	sing	0.97Å	0.95Å
C	H4	sing	1.09Å	1.10Å
C	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C8	C9	120.0°	119.8°
C8	C7	C6	120.8°	121.0°
C7	C8	H8	120.0°	120.1°
C8	C7	H9	119.6°	119.6°
C8	C9	N1	119.3°	121.0°
C8	C9	C4	119.2°	119.3°
C9	C8	H8	120.0°	120.1°
C7	C6	C5	121.1°	120.9°
C7	C6	H1	119.4°	119.6°
C6	C7	H9	119.6°	119.5°
C9	N1	C2	117.2°	119.8°
N1	C9	C4	121.6°	119.7°
N1	C2	C1	120.6°	119.7°
N1	C2	C3	119.9°	120.6°
O2	C16	C	118.5°	120.0°
O2	C16	O1	121.9°	120.0°
C9	C4	C5	119.0°	119.4°
C9	C4	N	121.7°	119.6°
C6	C5	C4	119.9°	119.7°
C5	C6	H1	119.5°	119.5°
C6	C5	H2	120.1°	120.1°
C16	C	C1	116.8°	109.5°
C	C16	O1	119.6°	120.0°
C16	C	H4	107.6°	109.5°
C16	C	H5	107.6°	109.5°
C	C1	C2	112.8°	109.5°
C1	C	H4	107.6°	109.4°
C1	C	H5	107.6°	109.5°
C	C1	H6	108.6°	109.5°
C	C1	H7	108.6°	109.4°
C16	O1	H3	109.5°	117.0°
C1	C2	C3	119.3°	119.7°
C2	C1	H6	108.6°	109.5°
C2	C1	H7	108.6°	109.5°
C2	C3	N	124.5°	120.5°
C2	C3	O	115.3°	119.7°
C5	C4	N	119.3°	121.0°
C4	C5	H2	120.1°	120.1°
C4	N	C3	115.1°	119.7°
N	C3	O	120.2°	119.7°
C3	O	C10	117.3°	117.0°
O	C10	C11	107.1°	109.4°
O	C10	H10	110.1°	109.5°
O	C10	H11	110.1°	109.4°
C10	C11	N2	115.2°	119.6°
C10	C11	C12	122.2°	119.6°
C11	C10	H10	110.0°	109.5°
C11	C10	H11	110.0°	109.4°
C11	N2	C15	117.5°	121.7°
N2	C11	C12	122.5°	120.8°
N2	C15	C14	123.6°	120.8°
N2	C15	H12	118.2°	119.6°
C11	C12	C13	118.5°	119.2°
C11	C12	H15	120.8°	120.4°
C15	C14	C13	118.1°	119.2°
C14	C15	H12	118.2°	119.7°
C15	C14	H13	121.0°	120.4°
C12	C13	C14	119.8°	118.4°
C12	C13	H14	120.1°	120.8°
C13	C12	H15	120.8°	120.4°
C13	C14	H13	120.9°	120.4°
C14	C13	H14	120.1°	120.8°
H4	C	H5	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H10	C10	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C8	C9	H8	180.0°	179.7°
C8	C7	C6	H9	180.0°	179.7°
C7	C8	C9	N1	178.7°	180.0°
C7	C8	C9	C4	0.8°	0.0°
C8	C7	C6	C5	2.8°	0.6°
C8	C7	C6	H1	177.2°	180.0°
C9	C8	C7	C6	1.1°	0.3°
C8	C9	N1	C4	179.5°	180.0°
C8	C9	N1	C2	179.6°	180.0°
C8	C9	C4	C5	1.1°	0.0°
C8	C9	C4	N	179.6°	179.7°
C9	C8	C7	H9	178.9°	180.0°
C7	C6	C5	H1	180.0°	179.5°
C7	C6	C5	C4	2.5°	0.5°
C7	C6	C5	H2	177.5°	179.5°
C6	C7	C8	H8	178.9°	180.0°
C9	N1	C2	C1	174.0°	180.0°
C9	N1	C2	C3	1.6°	0.2°
N1	C9	C4	C5	178.4°	180.0°
N1	C9	C4	N	0.0°	0.3°
N1	C9	C8	H8	1.3°	0.3°
C2	N1	C9	C4	0.9°	0.0°
N1	C2	C1	C	38.9°	90.3°
N1	C2	C1	C3	175.6°	179.8°
N1	C2	C3	N	1.7°	0.2°
N1	C2	C3	O	176.1°	179.9°
N1	C2	C1	H6	81.6°	29.8°
N1	C2	C1	H7	159.4°	149.8°
O2	C16	C	O1	179.0°	179.9°
O2	C16	C	C1	175.4°	0.0°
O2	C16	O1	H3	0.0°	0.1°
O2	C16	C	H4	54.4°	119.9°
O2	C16	C	H5	63.5°	120.0°
C9	C4	C5	C6	0.5°	0.3°
C9	C4	C5	N	178.5°	179.7°
C9	C4	N	C3	0.0°	0.2°
C9	C4	C5	H2	179.5°	179.8°
C4	C9	C8	H8	179.2°	179.7°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	N	178.0°	180.0°
C5	C6	C7	H9	177.2°	179.8°
C16	C	C1	H4	121.0°	120.0°
C16	C	C1	H5	121.0°	120.0°
C16	C	C1	C2	67.6°	180.0°
C	C16	O1	H3	179.0°	180.0°
C16	C	H4	H5	116.7°	120.0°
C16	C	C1	H6	171.9°	60.0°
C16	C	C1	H7	52.9°	60.0°
C1	C	C16	O1	3.6°	179.9°
C	C1	C2	H6	120.5°	120.0°
C	C1	C2	H7	120.5°	119.9°
C	C1	C2	C3	136.8°	90.0°
C1	C	H4	H5	116.7°	120.0°
C	C1	H6	H7	118.5°	120.0°
O1	C16	C	H4	124.7°	60.0°
O1	C16	C	H5	117.4°	60.1°
C1	C2	C3	N	174.0°	180.0°
C1	C2	C3	O	8.2°	0.3°
C2	C1	C	H4	53.4°	60.0°
C2	C1	C	H5	171.4°	60.0°
C2	C1	H6	H7	118.4°	120.0°
C2	C3	N	C4	0.7°	0.0°
C2	C3	N	O	177.7°	179.7°
C2	C3	O	C10	179.1°	179.9°
C3	C2	C1	H6	102.7°	150.0°
C3	C2	C1	H7	16.3°	30.0°
C5	C4	N	C3	178.5°	180.0°
C4	C5	C6	H1	177.5°	180.0°
C4	N	C3	O	176.9°	179.7°
N	C4	C5	H2	2.0°	0.0°
N	C3	O	C10	3.0°	0.4°
C3	O	C10	C11	174.5°	180.0°
C3	O	C10	H10	65.8°	60.0°
C3	O	C10	H11	54.9°	60.1°
O	C10	C11	H10	119.6°	120.0°
O	C10	C11	H11	119.6°	119.9°
O	C10	C11	N2	66.4°	179.7°
O	C10	C11	C12	109.7°	0.1°
O	C10	H10	H11	121.1°	120.0°
C10	C11	N2	C12	176.1°	179.8°
C10	C11	N2	C15	176.4°	180.0°
C10	C11	C12	C13	176.4°	179.7°
C11	C10	H10	H11	121.0°	120.0°
C10	C11	C12	H15	3.6°	0.0°
C11	N2	C15	C14	0.5°	0.0°
N2	C11	C12	C13	0.6°	0.5°
N2	C11	C10	H10	174.0°	60.2°
N2	C11	C10	H11	53.2°	59.8°
C11	N2	C15	H12	179.5°	180.0°
N2	C11	C12	H15	179.4°	179.8°
C15	N2	C11	C12	0.4°	0.2°
N2	C15	C14	H12	180.0°	180.0°
N2	C15	C14	C13	1.1°	0.0°
N2	C15	C14	H13	178.9°	180.0°
C11	C12	C13	H15	180.0°	179.7°
C11	C12	C13	C14	0.0°	0.5°
C12	C11	C10	H10	10.0°	120.0°
C12	C11	C10	H11	130.7°	120.0°
C11	C12	C13	H14	180.0°	179.7°
C15	C14	C13	C12	0.8°	0.3°
C15	C14	C13	H13	180.0°	180.0°
C15	C14	C13	H14	179.2°	180.0°
C12	C13	C14	H14	180.0°	179.8°
C12	C13	C14	H13	179.2°	179.8°
C13	C14	C15	H12	178.9°	180.0°
C14	C13	C12	H15	180.0°	179.8°
H1	C6	C5	H2	2.5°	0.0°
H1	C6	C7	H9	2.8°	0.3°
H4	C	C1	H6	67.0°	60.0°
H4	C	C1	H7	173.9°	180.0°
H5	C	C1	H6	50.9°	180.0°
H5	C	C1	H7	68.1°	60.0°
H8	C8	C7	H9	1.1°	0.3°
H12	C15	C14	H13	1.1°	0.0°
H13	C14	C13	H14	0.8°	0.0°
H14	C13	C12	H15	0.0°	0.0°

Release date:	2017-08-23
Definition date:	2017-08-07
Last modified:	2017-08-18
Release status:	REL
Processing site:	RCSB
Derived from:	5WPB