MBL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.38Å	1.40Å	Aromatic
C	C2	sing	1.38Å	1.40Å	Aromatic
C1	C3	sing	1.39Å	1.38Å	Aromatic
C2	C4	doub	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.36Å	1.40Å	Aromatic
C7	N	sing	1.37Å	1.33Å	Aromatic
C3	C6	sing	1.48Å	1.49Å
C3	C5	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.53Å	1.53Å
C11	C10	sing	1.53Å	1.53Å
C13	C12	sing	1.53Å	1.50Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C9	N	sing	1.46Å	1.46Å
C9	C10	sing	1.53Å	1.52Å
C6	N1	sing	1.36Å	1.36Å	Aromatic
N	C8	sing	1.36Å	1.34Å	Aromatic
N1	C8	doub	1.31Å	1.33Å	Aromatic
C8	N2	sing	1.38Å	1.35Å
N2	H1	sing	0.97Å	1.00Å
N2	H2	sing	0.97Å	1.00Å
C9	H3	sing	1.09Å	1.10Å
C9	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.08Å	1.08Å
C1	H15	sing	1.08Å	1.08Å
C5	H16	sing	1.08Å	1.08Å
C4	H17	sing	1.08Å	1.08Å
C2	H18	sing	1.08Å	1.08Å
C	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C2	121.2°	120.2°
C	C1	C3	120.3°	119.9°
C	C1	H15	119.9°	120.1°
C1	C	H19	119.4°	119.9°
C	C2	C4	118.6°	120.2°
C	C2	H18	120.7°	119.9°
C2	C	H19	119.4°	119.9°
C1	C3	C6	121.2°	120.2°
C1	C3	C5	119.0°	119.7°
C3	C1	H15	119.9°	120.0°
C2	C4	C5	120.1°	120.1°
C2	C4	H17	120.0°	119.9°
C4	C2	H18	120.7°	119.9°
C6	C7	N	108.1°	106.8°
C7	C6	C3	127.9°	126.0°
C7	C6	N1	108.2°	107.9°
C6	C7	H14	126.0°	126.6°
C7	N	C9	127.3°	126.3°
C7	N	C8	105.2°	107.4°
N	C7	H14	126.0°	126.6°
C6	C3	C5	119.8°	120.1°
C3	C6	N1	123.9°	126.1°
C3	C5	C4	120.9°	119.9°
C3	C5	H16	119.6°	120.1°
C12	C11	C10	107.9°	109.4°
C11	C12	C13	114.1°	109.4°
C12	C11	H7	109.9°	109.5°
C12	C11	H8	109.9°	109.5°
C11	C12	H9	108.3°	109.5°
C11	C12	H10	108.3°	109.4°
C11	C10	C9	114.6°	109.5°
C11	C10	H5	108.2°	109.5°
C11	C10	H6	108.2°	109.5°
C10	C11	H7	109.9°	109.5°
C10	C11	H8	109.9°	109.4°
C13	C12	H9	108.3°	109.5°
C13	C12	H10	108.3°	109.5°
C12	C13	H11	109.5°	109.5°
C12	C13	H12	109.5°	109.5°
C12	C13	H13	109.4°	109.5°
C4	C5	H16	119.5°	120.1°
C5	C4	H17	119.9°	119.9°
N	C9	C10	110.0°	109.5°
C9	N	C8	127.5°	126.3°
N	C9	H3	109.3°	109.5°
N	C9	H4	109.4°	109.5°
C10	C9	H3	109.3°	109.4°
C10	C9	H4	109.3°	109.5°
C9	C10	H5	108.2°	109.5°
C9	C10	H6	108.2°	109.5°
C6	N1	C8	104.2°	109.1°
N	C8	N1	114.3°	108.8°
N	C8	N2	124.8°	125.6°
N1	C8	N2	120.8°	125.6°
C8	N2	H1	109.5°	120.0°
C8	N2	H2	109.5°	120.0°
H1	N2	H2	109.4°	120.0°
H3	C9	H4	109.5°	109.5°
H5	C10	H6	109.5°	109.4°
H7	C11	H8	109.5°	109.5°
H9	C12	H10	109.5°	109.5°
H11	C13	H12	109.4°	109.5°
H11	C13	H13	109.5°	109.5°
H12	C13	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C2	H19	180.0°	180.0°
C	C1	C3	H15	180.0°	180.0°
C1	C	C2	C4	0.8°	0.2°
C	C1	C3	C6	178.4°	180.0°
C	C1	C3	C5	0.4°	0.2°
C1	C	C2	H18	179.2°	180.0°
C2	C	C1	C3	0.2°	0.0°
C	C2	C4	H18	180.0°	179.8°
C	C2	C4	C5	0.7°	0.2°
C2	C	C1	H15	179.8°	180.0°
C	C2	C4	H17	179.3°	179.8°
C1	C3	C6	C7	6.9°	0.2°
C1	C3	C6	C5	177.9°	179.8°
C1	C3	C5	C4	0.5°	0.2°
C1	C3	C6	N1	170.6°	179.5°
C1	C3	C5	H16	179.5°	179.8°
C3	C1	C	H19	179.8°	180.0°
C2	C4	C5	C3	0.1°	0.0°
C2	C4	C5	H17	180.0°	180.0°
C2	C4	C5	H16	180.0°	180.0°
C4	C2	C	H19	179.2°	179.8°
C6	C7	N	H14	180.0°	179.7°
C7	C6	C3	N1	177.5°	179.7°
C7	C6	C3	C5	175.2°	180.0°
C6	C7	N	C9	178.6°	180.0°
C6	C7	N	C8	0.8°	0.0°
C7	C6	N1	C8	1.4°	0.4°
N	C7	C6	C3	178.1°	180.0°
C7	N	C9	C8	177.3°	179.9°
C7	N	C9	C10	106.4°	100.0°
N	C7	C6	N1	0.4°	0.3°
C7	N	C8	N1	1.8°	0.2°
C7	N	C8	N2	179.3°	180.0°
C7	N	C9	H3	13.7°	140.0°
C7	N	C9	H4	133.5°	20.0°
C6	C3	C5	C4	178.5°	180.0°
C3	C6	N1	C8	179.2°	179.9°
C3	C6	C7	H14	1.9°	0.3°
C6	C3	C1	H15	1.6°	0.1°
C6	C3	C5	H16	1.5°	0.0°
C3	C5	C4	H16	180.0°	180.0°
C5	C3	C6	N1	7.4°	0.3°
C5	C3	C1	H15	179.5°	179.7°
C3	C5	C4	H17	180.0°	180.0°
C12	C11	C10	H7	119.7°	120.0°
C12	C11	C10	H8	119.8°	120.0°
C11	C12	C13	H9	120.7°	120.0°
C11	C12	C13	H10	120.7°	120.0°
C12	C11	C10	C9	169.9°	180.0°
C12	C11	C10	H5	49.2°	59.9°
C12	C11	C10	H6	69.3°	60.0°
C12	C11	H7	H8	120.7°	120.1°
C11	C12	H9	H10	117.9°	120.0°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	H12	60.0°	59.9°
C11	C12	C13	H13	60.0°	60.0°
C10	C11	C12	C13	176.9°	NaN°
C11	C10	C9	N	60.6°	180.0°
C11	C10	C9	H5	120.7°	120.0°
C11	C10	C9	H6	120.7°	120.0°
C11	C10	C9	H3	59.5°	60.0°
C11	C10	C9	H4	179.3°	60.0°
C11	C10	H5	H6	117.7°	120.0°
C10	C11	H7	H8	120.7°	120.0°
C10	C11	C12	H9	56.2°	60.0°
C10	C11	C12	H10	62.4°	60.0°
C13	C12	C11	H7	57.1°	60.0°
C13	C12	C11	H8	63.4°	60.1°
C13	C12	H9	H10	117.9°	120.0°
C12	C13	H11	H12	120.0°	120.0°
C12	C13	H11	H13	120.0°	120.0°
C12	C13	H12	H13	120.0°	120.0°
C5	C4	C2	H18	179.3°	180.0°
N	C9	C10	H3	120.1°	120.0°
N	C9	C10	H4	120.1°	120.0°
C9	N	C8	N1	179.5°	179.7°
C9	N	C8	N2	1.6°	0.1°
N	C9	H3	H4	119.8°	120.0°
N	C9	C10	H5	60.1°	60.0°
N	C9	C10	H6	178.7°	60.0°
C9	N	C7	H14	1.4°	0.3°
C10	C9	N	C8	76.4°	80.1°
C10	C9	H3	H4	119.8°	120.0°
C9	C10	H5	H6	117.7°	120.0°
C9	C10	C11	H7	70.3°	60.0°
C9	C10	C11	H8	50.2°	60.0°
C6	N1	C8	N	2.0°	0.4°
C6	N1	C8	N2	179.0°	179.8°
N1	C6	C7	H14	179.7°	180.0°
N	C8	N1	N2	178.9°	179.8°
N	C8	N2	H1	178.8°	0.1°
N	C8	N2	H2	58.8°	179.7°
C8	N	C9	H3	163.6°	39.9°
C8	N	C9	H4	43.7°	159.9°
C8	N	C7	H14	179.2°	179.8°
N1	C8	N2	H1	0.0°	179.7°
N1	C8	N2	H2	120.0°	0.5°
C8	N2	H1	H2	120.0°	179.8°
H3	C9	C10	H5	179.8°	180.0°
H3	C9	C10	H6	61.3°	60.0°
H4	C9	C10	H5	60.0°	60.0°
H4	C9	C10	H6	58.6°	180.0°
H5	C10	C11	H7	168.9°	180.0°
H5	C10	C11	H8	70.6°	60.0°
H6	C10	C11	H7	50.4°	60.0°
H6	C10	C11	H8	170.9°	180.0°
H7	C11	C12	H9	63.5°	180.0°
H7	C11	C12	H10	177.8°	60.0°
H8	C11	C12	H9	176.0°	59.9°
H8	C11	C12	H10	57.3°	180.0°
H9	C12	C13	H11	59.3°	60.0°
H9	C12	C13	H12	179.3°	180.0°
H9	C12	C13	H13	60.7°	60.0°
H10	C12	C13	H11	59.3°	60.0°
H10	C12	C13	H12	60.7°	60.0°
H10	C12	C13	H13	179.3°	180.0°
H11	C13	H12	H13	120.0°	120.0°
H15	C1	C	H19	0.2°	0.0°
H16	C5	C4	H17	0.0°	0.0°
H17	C4	C2	H18	0.7°	0.0°
H18	C2	C	H19	0.8°	0.0°

Release date:	2016-10-05
Definition date:	2015-09-29
Last modified:	2016-09-30
Release status:	REL
Processing site:	RCSB
Derived from:	5AZ5